# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302633004635573*${_u_distance} variable latticeconst_converted equal 3.302633004635573*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30263300463557 Lattice spacing in x,y,z = 3.30263 3.30263 3.30263 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36023.0889135607 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*1*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36023.0889135607*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36023.0889135607 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.98371 ghost atom cutoff = 5.98371 binsize = 2.99186, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.98371 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16112.589 -16112.589 -16178 -16178 253.15 253.15 36023.089 36023.089 1939.5384 1939.5384 1000 -16048.166 -16048.166 -16110.652 -16110.652 241.82918 241.82918 35871.497 35871.497 1353.2468 1353.2468 Loop time of 3.29206 on 1 procs for 1000 steps with 2000 atoms Performance: 26.245 ns/day, 0.914 hours/ns, 303.761 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0678 | 3.0678 | 3.0678 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 1.08 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 4.83 Other | | 0.02964 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16048.166 -16048.166 -16110.652 -16110.652 241.82918 241.82918 35871.497 35871.497 1353.2468 1353.2468 2000 -16045.608 -16045.608 -16108.862 -16108.862 244.80142 244.80142 35869.949 35869.949 1720.1887 1720.1887 Loop time of 3.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 23.596 ns/day, 1.017 hours/ns, 273.098 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4598 | 3.4598 | 3.4598 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17412 | 0.17412 | 0.17412 | 0.0 | 4.76 Other | | 0.009857 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16045.608 -16045.608 -16108.862 -16108.862 244.80142 244.80142 35869.949 35869.949 1720.1887 1720.1887 3000 -16049.231 -16049.231 -16118.297 -16118.297 267.29372 267.29372 35902.888 35902.888 49.32977 49.32977 Loop time of 3.70038 on 1 procs for 1000 steps with 2000 atoms Performance: 23.349 ns/day, 1.028 hours/ns, 270.242 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.464 | 3.464 | 3.464 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 5.37 Other | | 0.009612 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16049.231 -16049.231 -16118.297 -16118.297 267.29372 267.29372 35902.888 35902.888 49.32977 49.32977 4000 -16044.497 -16044.497 -16113.977 -16113.977 268.89707 268.89707 35938.511 35938.511 -1708.8823 -1708.8823 Loop time of 3.62804 on 1 procs for 1000 steps with 2000 atoms Performance: 23.815 ns/day, 1.008 hours/ns, 275.631 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5011 | 3.5011 | 3.5011 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.099552 | 0.099552 | 0.099552 | 0.0 | 2.74 Other | | 0.009661 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16044.497 -16044.497 -16113.977 -16113.977 268.89707 268.89707 35938.511 35938.511 -1708.8823 -1708.8823 5000 -16048.695 -16048.695 -16114.314 -16114.314 253.95229 253.95229 35912.118 35912.118 -47.85656 -47.85656 Loop time of 3.63378 on 1 procs for 1000 steps with 2000 atoms Performance: 23.777 ns/day, 1.009 hours/ns, 275.196 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3611 | 3.3611 | 3.3611 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052085 | 0.052085 | 0.052085 | 0.0 | 1.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 4.33 Other | | 0.0633 | | | 1.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.028326425687, Press = 168.605144770326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16048.695 -16048.695 -16114.314 -16114.314 253.95229 253.95229 35912.118 35912.118 -47.85656 -47.85656 6000 -16045.6 -16045.6 -16112.838 -16112.838 260.2154 260.2154 35891.736 35891.736 1188.4526 1188.4526 Loop time of 3.60219 on 1 procs for 1000 steps with 2000 atoms Performance: 23.985 ns/day, 1.001 hours/ns, 277.609 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3966 | 3.3966 | 3.3966 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17804 | 0.17804 | 0.17804 | 0.0 | 4.94 Other | | 0.009602 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.849875036404, Press = -2.00122379183741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16045.6 -16045.6 -16112.838 -16112.838 260.2154 260.2154 35891.736 35891.736 1188.4526 1188.4526 7000 -16046.67 -16046.67 -16111.069 -16111.069 249.23107 249.23107 35859.198 35859.198 2170.3928 2170.3928 Loop time of 3.71558 on 1 procs for 1000 steps with 2000 atoms Performance: 23.253 ns/day, 1.032 hours/ns, 269.137 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4094 | 3.4094 | 3.4094 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03038 | 0.03038 | 0.03038 | 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22597 | 0.22597 | 0.22597 | 0.0 | 6.08 Other | | 0.04977 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885307015822, Press = -8.52401750061066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16046.67 -16046.67 -16111.069 -16111.069 249.23107 249.23107 35859.198 35859.198 2170.3928 2170.3928 8000 -16046.411 -16046.411 -16113.699 -16113.699 260.41014 260.41014 35884.126 35884.126 1279.5344 1279.5344 Loop time of 3.68752 on 1 procs for 1000 steps with 2000 atoms Performance: 23.430 ns/day, 1.024 hours/ns, 271.185 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4895 | 3.4895 | 3.4895 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 4.63 Other | | 0.009639 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.47980077272, Press = -15.2996973986134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16046.411 -16046.411 -16113.699 -16113.699 260.41014 260.41014 35884.126 35884.126 1279.5344 1279.5344 9000 -16048.005 -16048.005 -16115.662 -16115.662 261.84297 261.84297 35918.228 35918.228 -582.4509 -582.4509 Loop time of 3.62609 on 1 procs for 1000 steps with 2000 atoms Performance: 23.827 ns/day, 1.007 hours/ns, 275.779 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4602 | 3.4602 | 3.4602 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 3.27 Other | | 0.02961 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.843905500727, Press = -16.4554712683483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16048.005 -16048.005 -16115.662 -16115.662 261.84297 261.84297 35918.228 35918.228 -582.4509 -582.4509 10000 -16049.387 -16049.387 -16115.309 -16115.309 255.12213 255.12213 35935.456 35935.456 -1630.1218 -1630.1218 Loop time of 3.62984 on 1 procs for 1000 steps with 2000 atoms Performance: 23.803 ns/day, 1.008 hours/ns, 275.494 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5211 | 3.5211 | 3.5211 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.081409 | 0.081409 | 0.081409 | 0.0 | 2.24 Other | | 0.009494 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.667911926261, Press = -12.0830976114585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16049.387 -16049.387 -16115.309 -16115.309 255.12213 255.12213 35935.456 35935.456 -1630.1218 -1630.1218 11000 -16046.67 -16046.67 -16115.869 -16115.869 267.80625 267.80625 35926.134 35926.134 -1068.2696 -1068.2696 Loop time of 3.64813 on 1 procs for 1000 steps with 2000 atoms Performance: 23.683 ns/day, 1.013 hours/ns, 274.113 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4443 | 3.4443 | 3.4443 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17658 | 0.17658 | 0.17658 | 0.0 | 4.84 Other | | 0.009485 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.94488337403, Press = -7.57810963465263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16046.67 -16046.67 -16115.869 -16115.869 267.80625 267.80625 35926.134 35926.134 -1068.2696 -1068.2696 12000 -16047.892 -16047.892 -16115.436 -16115.436 261.39955 261.39955 35923.264 35923.264 -1176.9672 -1176.9672 Loop time of 3.73094 on 1 procs for 1000 steps with 2000 atoms Performance: 23.158 ns/day, 1.036 hours/ns, 268.029 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4585 | 3.4585 | 3.4585 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 1.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18408 | 0.18408 | 0.18408 | 0.0 | 4.93 Other | | 0.02986 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172944201632, Press = -3.54072169021381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16047.892 -16047.892 -16115.436 -16115.436 261.39955 261.39955 35923.264 35923.264 -1176.9672 -1176.9672 13000 -16045.143 -16045.143 -16110.513 -16110.513 252.98812 252.98812 35932.976 35932.976 -1802.249 -1802.249 Loop time of 3.66576 on 1 procs for 1000 steps with 2000 atoms Performance: 23.569 ns/day, 1.018 hours/ns, 272.795 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5057 | 3.5057 | 3.5057 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11222 | 0.11222 | 0.11222 | 0.0 | 3.06 Other | | 0.02968 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.326764369527, Press = -1.95686400155551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16045.143 -16045.143 -16110.513 -16110.513 252.98812 252.98812 35932.976 35932.976 -1802.249 -1802.249 14000 -16048.334 -16048.334 -16115.452 -16115.452 259.75474 259.75474 35958.097 35958.097 -2946.2233 -2946.2233 Loop time of 3.60757 on 1 procs for 1000 steps with 2000 atoms Performance: 23.950 ns/day, 1.002 hours/ns, 277.195 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3784 | 3.3784 | 3.3784 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037534 | 0.037534 | 0.037534 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18218 | 0.18218 | 0.18218 | 0.0 | 5.05 Other | | 0.009402 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.511740235447, Press = -2.29377697026525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16048.334 -16048.334 -16115.452 -16115.452 259.75474 259.75474 35958.097 35958.097 -2946.2233 -2946.2233 15000 -16044.115 -16044.115 -16110.094 -16110.094 255.34623 255.34623 35947.054 35947.054 -2847.8398 -2847.8398 Loop time of 3.69364 on 1 procs for 1000 steps with 2000 atoms Performance: 23.392 ns/day, 1.026 hours/ns, 270.735 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5438 | 3.5438 | 3.5438 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 3.31 Other | | 0.009632 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.524132263429, Press = 2.17583760534515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16044.115 -16044.115 -16110.094 -16110.094 255.34623 255.34623 35947.054 35947.054 -2847.8398 -2847.8398 16000 -16048.459 -16048.459 -16112.154 -16112.154 246.50603 246.50603 35916.453 35916.453 -671.83385 -671.83385 Loop time of 3.71191 on 1 procs for 1000 steps with 2000 atoms Performance: 23.276 ns/day, 1.031 hours/ns, 269.403 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4013 | 3.4013 | 3.4013 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07799 | 0.07799 | 0.07799 | 0.0 | 2.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20259 | 0.20259 | 0.20259 | 0.0 | 5.46 Other | | 0.03002 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.648254954212, Press = 0.922298075151226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16048.459 -16048.459 -16112.154 -16112.154 246.50603 246.50603 35916.453 35916.453 -671.83385 -671.83385 17000 -16047.377 -16047.377 -16114.418 -16114.418 259.45607 259.45607 35902.785 35902.785 198.28852 198.28852 Loop time of 3.69919 on 1 procs for 1000 steps with 2000 atoms Performance: 23.356 ns/day, 1.028 hours/ns, 270.330 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5099 | 3.5099 | 3.5099 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 4.37 Other | | 0.009818 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.629138368102, Press = -1.03070582167342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16047.377 -16047.377 -16114.418 -16114.418 259.45607 259.45607 35902.785 35902.785 198.28852 198.28852 18000 -16043.674 -16043.674 -16110.672 -16110.672 259.28603 259.28603 35905.48 35905.48 -103.9129 -103.9129 Loop time of 3.71971 on 1 procs for 1000 steps with 2000 atoms Performance: 23.228 ns/day, 1.033 hours/ns, 268.838 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4784 | 3.4784 | 3.4784 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047759 | 0.047759 | 0.047759 | 0.0 | 1.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14372 | 0.14372 | 0.14372 | 0.0 | 3.86 Other | | 0.04976 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.628299352358, Press = -1.25771439693142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16043.674 -16043.674 -16110.672 -16110.672 259.28603 259.28603 35905.48 35905.48 -103.9129 -103.9129 19000 -16049.958 -16049.958 -16114.064 -16114.064 248.09716 248.09716 35926.202 35926.202 -1534.5454 -1534.5454 Loop time of 3.67553 on 1 procs for 1000 steps with 2000 atoms Performance: 23.507 ns/day, 1.021 hours/ns, 272.070 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4841 | 3.4841 | 3.4841 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 1.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 3.37 Other | | 0.02962 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.673443967031, Press = 0.942718644361543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16049.958 -16049.958 -16114.064 -16114.064 248.09716 248.09716 35926.202 35926.202 -1534.5454 -1534.5454 20000 -16048.623 -16048.623 -16114.751 -16114.751 255.92186 255.92186 35922.312 35922.312 -866.92587 -866.92587 Loop time of 3.60771 on 1 procs for 1000 steps with 2000 atoms Performance: 23.949 ns/day, 1.002 hours/ns, 277.184 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3688 | 3.3688 | 3.3688 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21181 | 0.21181 | 0.21181 | 0.0 | 5.87 Other | | 0.009527 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.777113583667, Press = 1.83534873515076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16048.623 -16048.623 -16114.751 -16114.751 255.92186 255.92186 35922.312 35922.312 -866.92587 -866.92587 21000 -16049.094 -16049.094 -16112.275 -16112.275 244.5162 244.5162 35871.407 35871.407 1439.0114 1439.0114 Loop time of 3.65809 on 1 procs for 1000 steps with 2000 atoms Performance: 23.619 ns/day, 1.016 hours/ns, 273.367 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4749 | 3.4749 | 3.4749 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 4.25 Other | | 0.009891 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.694165368397, Press = 1.20101519940982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16049.094 -16049.094 -16112.275 -16112.275 244.5162 244.5162 35871.407 35871.407 1439.0114 1439.0114 22000 -16048.855 -16048.855 -16113.076 -16113.076 248.5399 248.5399 35886.379 35886.379 906.84656 906.84656 Loop time of 3.59895 on 1 procs for 1000 steps with 2000 atoms Performance: 24.007 ns/day, 1.000 hours/ns, 277.859 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3483 | 3.3483 | 3.3483 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 5.64 Other | | 0.009771 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.693802142675, Press = -0.873039202852735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16048.855 -16048.855 -16113.076 -16113.076 248.5399 248.5399 35886.379 35886.379 906.84656 906.84656 23000 -16044.476 -16044.476 -16110.887 -16110.887 257.01905 257.01905 35896.948 35896.948 58.683182 58.683182 Loop time of 3.01073 on 1 procs for 1000 steps with 2000 atoms Performance: 28.697 ns/day, 0.836 hours/ns, 332.146 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8603 | 2.8603 | 2.8603 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.10 Other | | 0.009479 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.711731408034, Press = -1.4786226102074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16044.476 -16044.476 -16110.887 -16110.887 257.01905 257.01905 35896.948 35896.948 58.683182 58.683182 24000 -16046.793 -16046.793 -16111.581 -16111.581 250.73736 250.73736 35916.688 35916.688 -692.29988 -692.29988 Loop time of 2.69502 on 1 procs for 1000 steps with 2000 atoms Performance: 32.059 ns/day, 0.749 hours/ns, 371.055 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5239 | 2.5239 | 2.5239 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14352 | 0.14352 | 0.14352 | 0.0 | 5.33 Other | | 0.00969 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.668291364433, Press = -1.58553369822248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16046.793 -16046.793 -16111.581 -16111.581 250.73736 250.73736 35916.688 35916.688 -692.29988 -692.29988 25000 -16046.222 -16046.222 -16112.498 -16112.498 256.49523 256.49523 35919.817 35919.817 -823.22079 -823.22079 Loop time of 3.58988 on 1 procs for 1000 steps with 2000 atoms Performance: 24.068 ns/day, 0.997 hours/ns, 278.561 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4408 | 3.4408 | 3.4408 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10194 | 0.10194 | 0.10194 | 0.0 | 2.84 Other | | 0.02951 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.647725837372, Press = -1.16910321439653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16046.222 -16046.222 -16112.498 -16112.498 256.49523 256.49523 35919.817 35919.817 -823.22079 -823.22079 26000 -16046.954 -16046.954 -16111.943 -16111.943 251.51677 251.51677 35923.244 35923.244 -1269.9716 -1269.9716 Loop time of 3.70238 on 1 procs for 1000 steps with 2000 atoms Performance: 23.336 ns/day, 1.028 hours/ns, 270.097 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5319 | 3.5319 | 3.5319 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 3.33 Other | | 0.009606 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.70859886895, Press = -1.25970771381185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16046.954 -16046.954 -16111.943 -16111.943 251.51677 251.51677 35923.244 35923.244 -1269.9716 -1269.9716 27000 -16046.853 -16046.853 -16112.432 -16112.432 253.79664 253.79664 35953.425 35953.425 -3116.1164 -3116.1164 Loop time of 3.61622 on 1 procs for 1000 steps with 2000 atoms Performance: 23.892 ns/day, 1.005 hours/ns, 276.532 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4657 | 3.4657 | 3.4657 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057775 | 0.057775 | 0.057775 | 0.0 | 1.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083048 | 0.083048 | 0.083048 | 0.0 | 2.30 Other | | 0.009649 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.653704135298, Press = -0.610127547589419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16046.853 -16046.853 -16112.432 -16112.432 253.79664 253.79664 35953.425 35953.425 -3116.1164 -3116.1164 28000 -16048.388 -16048.388 -16113.816 -16113.816 253.21169 253.21169 35941.087 35941.087 -2183.2898 -2183.2898 Loop time of 3.53779 on 1 procs for 1000 steps with 2000 atoms Performance: 24.422 ns/day, 0.983 hours/ns, 282.662 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2891 | 3.2891 | 3.2891 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057796 | 0.057796 | 0.057796 | 0.0 | 1.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 5.13 Other | | 0.009447 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.654140811614, Press = 0.304887241395176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16048.388 -16048.388 -16113.816 -16113.816 253.21169 253.21169 35941.087 35941.087 -2183.2898 -2183.2898 29000 -16045.115 -16045.115 -16111.882 -16111.882 258.39544 258.39544 35911.814 35911.814 -480.41865 -480.41865 Loop time of 3.31539 on 1 procs for 1000 steps with 2000 atoms Performance: 26.060 ns/day, 0.921 hours/ns, 301.624 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1039 | 3.1039 | 3.1039 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16457 | 0.16457 | 0.16457 | 0.0 | 4.96 Other | | 0.02948 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.709365624752, Press = 0.271848035230694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16045.115 -16045.115 -16111.882 -16111.882 258.39544 258.39544 35911.814 35911.814 -480.41865 -480.41865 30000 -16044.554 -16044.554 -16111.227 -16111.227 258.0303 258.0303 35900.422 35900.422 236.09162 236.09162 Loop time of 3.64067 on 1 procs for 1000 steps with 2000 atoms Performance: 23.732 ns/day, 1.011 hours/ns, 274.675 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3399 | 3.3399 | 3.3399 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067678 | 0.067678 | 0.067678 | 0.0 | 1.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 5.04 Other | | 0.04966 | | | 1.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.725291053132, Press = 0.107988903720515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16044.554 -16044.554 -16111.227 -16111.227 258.0303 258.0303 35900.422 35900.422 236.09162 236.09162 31000 -16048.486 -16048.486 -16114.554 -16114.554 255.69152 255.69152 35856.178 35856.178 2448.5573 2448.5573 Loop time of 3.63926 on 1 procs for 1000 steps with 2000 atoms Performance: 23.741 ns/day, 1.011 hours/ns, 274.781 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4527 | 3.4527 | 3.4527 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 4.38 Other | | 0.009436 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.7166414119, Press = 1.96799521667549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16048.486 -16048.486 -16114.554 -16114.554 255.69152 255.69152 35856.178 35856.178 2448.5573 2448.5573 32000 -16047.833 -16047.833 -16113.51 -16113.51 254.17718 254.17718 35847.92 35847.92 3121.3235 3121.3235 Loop time of 2.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 30.634 ns/day, 0.783 hours/ns, 354.560 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6473 | 2.6473 | 2.6473 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033169 | 0.033169 | 0.033169 | 0.0 | 1.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 4.34 Other | | 0.01752 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.657592240438, Press = 0.911188072195092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16047.833 -16047.833 -16113.51 -16113.51 254.17718 254.17718 35847.92 35847.92 3121.3235 3121.3235 33000 -16049.14 -16049.14 -16114.793 -16114.793 254.08315 254.08315 35878.391 35878.391 1436.1214 1436.1214 Loop time of 3.60927 on 1 procs for 1000 steps with 2000 atoms Performance: 23.938 ns/day, 1.003 hours/ns, 277.064 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3764 | 3.3764 | 3.3764 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 5.10 Other | | 0.03091 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.571239476987, Press = 0.092431792569469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16049.14 -16049.14 -16114.793 -16114.793 254.08315 254.08315 35878.391 35878.391 1436.1214 1436.1214 34000 -16047.786 -16047.786 -16114.424 -16114.424 257.89619 257.89619 35870.148 35870.148 1874.357 1874.357 Loop time of 3.58779 on 1 procs for 1000 steps with 2000 atoms Performance: 24.082 ns/day, 0.997 hours/ns, 278.723 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4163 | 3.4163 | 3.4163 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14455 | 0.14455 | 0.14455 | 0.0 | 4.03 Other | | 0.009451 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498122837838, Press = -0.378940383822187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16047.786 -16047.786 -16114.424 -16114.424 257.89619 257.89619 35870.148 35870.148 1874.357 1874.357 35000 -16046.294 -16046.294 -16111.03 -16111.03 250.53291 250.53291 35871.403 35871.403 1674.0977 1674.0977 Loop time of 2.90104 on 1 procs for 1000 steps with 2000 atoms Performance: 29.782 ns/day, 0.806 hours/ns, 344.704 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.771 | 2.771 | 2.771 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10286 | 0.10286 | 0.10286 | 0.0 | 3.55 Other | | 0.009576 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.540251266592, Press = -0.734900801817561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16046.294 -16046.294 -16111.03 -16111.03 250.53291 250.53291 35871.403 35871.403 1674.0977 1674.0977 36000 -16047.958 -16047.958 -16113.169 -16113.169 252.36979 252.36979 35880.799 35880.799 1169.7641 1169.7641 Loop time of 3.34853 on 1 procs for 1000 steps with 2000 atoms Performance: 25.802 ns/day, 0.930 hours/ns, 298.638 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2089 | 3.2089 | 3.2089 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017499 | 0.017499 | 0.017499 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1127 | 0.1127 | 0.1127 | 0.0 | 3.37 Other | | 0.009447 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.552791689633, Press = -1.19639652622822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16047.958 -16047.958 -16113.169 -16113.169 252.36979 252.36979 35880.799 35880.799 1169.7641 1169.7641 37000 -16048.701 -16048.701 -16112.112 -16112.112 245.40643 245.40643 35905.636 35905.636 -278.30329 -278.30329 Loop time of 2.99273 on 1 procs for 1000 steps with 2000 atoms Performance: 28.870 ns/day, 0.831 hours/ns, 334.143 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7418 | 2.7418 | 2.7418 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058065 | 0.058065 | 0.058065 | 0.0 | 1.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 5.45 Other | | 0.02958 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.588120121088, Press = -0.658640670208376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16048.701 -16048.701 -16112.112 -16112.112 245.40643 245.40643 35905.636 35905.636 -278.30329 -278.30329 38000 -16047.344 -16047.344 -16112.506 -16112.506 252.185 252.185 35932.036 35932.036 -1616.748 -1616.748 Loop time of 3.24391 on 1 procs for 1000 steps with 2000 atoms Performance: 26.635 ns/day, 0.901 hours/ns, 308.270 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0725 | 3.0725 | 3.0725 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14451 | 0.14451 | 0.14451 | 0.0 | 4.45 Other | | 0.009437 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.508571856676, Press = -0.601773326895713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16047.344 -16047.344 -16112.506 -16112.506 252.185 252.185 35932.036 35932.036 -1616.748 -1616.748 39000 -16047.67 -16047.67 -16113.215 -16113.215 253.66386 253.66386 35946.697 35946.697 -2354.5874 -2354.5874 Loop time of 2.96149 on 1 procs for 1000 steps with 2000 atoms Performance: 29.175 ns/day, 0.823 hours/ns, 337.668 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8106 | 2.8106 | 2.8106 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 4.18 Other | | 0.009454 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.506755565597, Press = -0.0868952753808758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16047.67 -16047.67 -16113.215 -16113.215 253.66386 253.66386 35946.697 35946.697 -2354.5874 -2354.5874 40000 -16048.861 -16048.861 -16114.227 -16114.227 252.97578 252.97578 35934.574 35934.574 -1702.3143 -1702.3143 Loop time of 3.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 24.749 ns/day, 0.970 hours/ns, 286.442 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.302 | 3.302 | 3.302 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1228 | 0.1228 | 0.1228 | 0.0 | 3.52 Other | | 0.0492 | | | 1.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490322686147, Press = 0.445762311048705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16048.861 -16048.861 -16114.227 -16114.227 252.97578 252.97578 35934.574 35934.574 -1702.3143 -1702.3143 41000 -16045.782 -16045.782 -16110.487 -16110.487 250.41477 250.41477 35900.746 35900.746 -15.88429 -15.88429 Loop time of 3.64242 on 1 procs for 1000 steps with 2000 atoms Performance: 23.720 ns/day, 1.012 hours/ns, 274.542 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3509 | 3.3509 | 3.3509 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077783 | 0.077783 | 0.077783 | 0.0 | 2.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20412 | 0.20412 | 0.20412 | 0.0 | 5.60 Other | | 0.009548 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.544889961351, Press = -0.416820867860919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16045.782 -16045.782 -16110.487 -16110.487 250.41477 250.41477 35900.746 35900.746 -15.88429 -15.88429 42000 -16047.84 -16047.84 -16114.609 -16114.609 258.40268 258.40268 35881.012 35881.012 1355.4374 1355.4374 Loop time of 2.54436 on 1 procs for 1000 steps with 2000 atoms Performance: 33.957 ns/day, 0.707 hours/ns, 393.026 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3545 | 2.3545 | 2.3545 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 1.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 4.82 Other | | 0.02952 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56874261584, Press = -0.131735242019091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16047.84 -16047.84 -16114.609 -16114.609 258.40268 258.40268 35881.012 35881.012 1355.4374 1355.4374 43000 -16046.812 -16046.812 -16112.877 -16112.877 255.67947 255.67947 35873.583 35873.583 1722.1328 1722.1328 Loop time of 3.09981 on 1 procs for 1000 steps with 2000 atoms Performance: 27.873 ns/day, 0.861 hours/ns, 322.600 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8311 | 2.8311 | 2.8311 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 6.52 Other | | 0.04929 | | | 1.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.579120947274, Press = -0.161780478789737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16046.812 -16046.812 -16112.877 -16112.877 255.67947 255.67947 35873.583 35873.583 1722.1328 1722.1328 44000 -16048.325 -16048.325 -16112.645 -16112.645 248.92637 248.92637 35840.691 35840.691 3535.0815 3535.0815 Loop time of 3.27791 on 1 procs for 1000 steps with 2000 atoms Performance: 26.358 ns/day, 0.911 hours/ns, 305.073 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0886 | 3.0886 | 3.0886 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037433 | 0.037433 | 0.037433 | 0.0 | 1.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 4.35 Other | | 0.009353 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.551922266852, Press = -0.128769014123333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16048.325 -16048.325 -16112.645 -16112.645 248.92637 248.92637 35840.691 35840.691 3535.0815 3535.0815 45000 -16047.896 -16047.896 -16113.528 -16113.528 254.00191 254.00191 35856.348 35856.348 2473.5824 2473.5824 Loop time of 3.59982 on 1 procs for 1000 steps with 2000 atoms Performance: 24.001 ns/day, 1.000 hours/ns, 277.791 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3892 | 3.3892 | 3.3892 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057647 | 0.057647 | 0.057647 | 0.0 | 1.60 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14336 | 0.14336 | 0.14336 | 0.0 | 3.98 Other | | 0.009606 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.576338172416, Press = -0.557743064812342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16047.896 -16047.896 -16113.528 -16113.528 254.00191 254.00191 35856.348 35856.348 2473.5824 2473.5824 46000 -16046.714 -16046.714 -16112.792 -16112.792 255.7284 255.7284 35895.628 35895.628 493.97127 493.97127 Loop time of 3.59413 on 1 procs for 1000 steps with 2000 atoms Performance: 24.039 ns/day, 0.998 hours/ns, 278.232 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4424 | 3.4424 | 3.4424 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017539 | 0.017539 | 0.017539 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10479 | 0.10479 | 0.10479 | 0.0 | 2.92 Other | | 0.02941 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.596824695895, Press = -0.170395809906532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16046.714 -16046.714 -16112.792 -16112.792 255.7284 255.7284 35895.628 35895.628 493.97127 493.97127 47000 -16047.769 -16047.769 -16112.029 -16112.029 248.69224 248.69224 35899.998 35899.998 357.86822 357.86822 Loop time of 2.88675 on 1 procs for 1000 steps with 2000 atoms Performance: 29.930 ns/day, 0.802 hours/ns, 346.411 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7355 | 2.7355 | 2.7355 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 4.30 Other | | 0.009482 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.643661083743, Press = -0.767849310683901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16047.769 -16047.769 -16112.029 -16112.029 248.69224 248.69224 35899.998 35899.998 357.86822 357.86822 48000 -16046.94 -16046.94 -16112.833 -16112.833 255.0134 255.0134 35897.784 35897.784 291.75609 291.75609 Loop time of 3.61505 on 1 procs for 1000 steps with 2000 atoms Performance: 23.900 ns/day, 1.004 hours/ns, 276.621 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4853 | 3.4853 | 3.4853 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037481 | 0.037481 | 0.037481 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082795 | 0.082795 | 0.082795 | 0.0 | 2.29 Other | | 0.009492 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.623940805477, Press = -1.42885183824897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16046.94 -16046.94 -16112.833 -16112.833 255.0134 255.0134 35897.784 35897.784 291.75609 291.75609 49000 -16050.225 -16050.225 -16114.162 -16114.162 247.4409 247.4409 35921.25 35921.25 -1106.4287 -1106.4287 Loop time of 3.66873 on 1 procs for 1000 steps with 2000 atoms Performance: 23.550 ns/day, 1.019 hours/ns, 272.574 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4275 | 3.4275 | 3.4275 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19355 | 0.19355 | 0.19355 | 0.0 | 5.28 Other | | 0.02967 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.596692806864, Press = -1.21625999300325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16050.225 -16050.225 -16114.162 -16114.162 247.4409 247.4409 35921.25 35921.25 -1106.4287 -1106.4287 50000 -16051.966 -16051.966 -16115.186 -16115.186 244.66727 244.66727 35926.935 35926.935 -1453.5401 -1453.5401 Loop time of 3.62911 on 1 procs for 1000 steps with 2000 atoms Performance: 23.807 ns/day, 1.008 hours/ns, 275.550 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3766 | 3.3766 | 3.3766 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 2.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 4.00 Other | | 0.0297 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.568422825841, Press = -0.641017237700856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16051.966 -16051.966 -16115.186 -16115.186 244.66727 244.66727 35926.935 35926.935 -1453.5401 -1453.5401 51000 -16047.332 -16047.332 -16112.611 -16112.611 252.63547 252.63547 35910.922 35910.922 -789.33473 -789.33473 Loop time of 2.82694 on 1 procs for 1000 steps with 2000 atoms Performance: 30.563 ns/day, 0.785 hours/ns, 353.739 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7164 | 2.7164 | 2.7164 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083463 | 0.083463 | 0.083463 | 0.0 | 2.95 Other | | 0.009517 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.504303893549, Press = -0.706683633576606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16047.332 -16047.332 -16112.611 -16112.611 252.63547 252.63547 35910.922 35910.922 -789.33473 -789.33473 52000 -16049.363 -16049.363 -16113.67 -16113.67 248.87524 248.87524 35914.669 35914.669 -722.27309 -722.27309 Loop time of 3.64878 on 1 procs for 1000 steps with 2000 atoms Performance: 23.679 ns/day, 1.014 hours/ns, 274.064 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3959 | 3.3959 | 3.3959 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 1.03 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18583 | 0.18583 | 0.18583 | 0.0 | 5.09 Other | | 0.02962 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489342897299, Press = -0.731605337116711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16049.363 -16049.363 -16113.67 -16113.67 248.87524 248.87524 35914.669 35914.669 -722.27309 -722.27309 53000 -16044.377 -16044.377 -16111.33 -16111.33 259.11378 259.11378 35917.411 35917.411 -797.88162 -797.88162 Loop time of 3.59645 on 1 procs for 1000 steps with 2000 atoms Performance: 24.024 ns/day, 0.999 hours/ns, 278.052 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.347 | 3.347 | 3.347 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 1.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20219 | 0.20219 | 0.20219 | 0.0 | 5.62 Other | | 0.009521 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444610834746, Press = -0.123111362940788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16044.377 -16044.377 -16111.33 -16111.33 259.11378 259.11378 35917.411 35917.411 -797.88162 -797.88162 54000 -16049.287 -16049.287 -16113.918 -16113.918 250.12878 250.12878 35896.552 35896.552 242.50659 242.50659 Loop time of 3.22178 on 1 procs for 1000 steps with 2000 atoms Performance: 26.817 ns/day, 0.895 hours/ns, 310.387 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.072 | 3.072 | 3.072 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 3.82 Other | | 0.009421 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.464848653505, Press = 0.255269877896547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16049.287 -16049.287 -16113.918 -16113.918 250.12878 250.12878 35896.552 35896.552 242.50659 242.50659 55000 -16047.173 -16047.173 -16114.32 -16114.32 259.86885 259.86885 35869.222 35869.222 2087.2876 2087.2876 Loop time of 3.35335 on 1 procs for 1000 steps with 2000 atoms Performance: 25.765 ns/day, 0.931 hours/ns, 298.209 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1005 | 3.1005 | 3.1005 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058101 | 0.058101 | 0.058101 | 0.0 | 1.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 4.92 Other | | 0.02973 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.459490463524, Press = 0.754652171462312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16047.173 -16047.173 -16114.32 -16114.32 259.86885 259.86885 35869.222 35869.222 2087.2876 2087.2876 56000 -16048.927 -16048.927 -16113.386 -16113.386 249.46106 249.46106 35872.237 35872.237 1795.9022 1795.9022 Loop time of 3.13508 on 1 procs for 1000 steps with 2000 atoms Performance: 27.559 ns/day, 0.871 hours/ns, 318.971 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9159 | 2.9159 | 2.9159 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06757 | 0.06757 | 0.06757 | 0.0 | 2.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 4.53 Other | | 0.009494 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.455875992672, Press = 0.513257779115822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16048.927 -16048.927 -16113.386 -16113.386 249.46106 249.46106 35872.237 35872.237 1795.9022 1795.9022 57000 -16048.392 -16048.392 -16112.623 -16112.623 248.58106 248.58106 35873.971 35873.971 1585.8126 1585.8126 Loop time of 3.52886 on 1 procs for 1000 steps with 2000 atoms Performance: 24.484 ns/day, 0.980 hours/ns, 283.377 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3181 | 3.3181 | 3.3181 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 4.63 Other | | 0.009484 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444427633427, Press = 0.21191683767246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16048.392 -16048.392 -16112.623 -16112.623 248.58106 248.58106 35873.971 35873.971 1585.8126 1585.8126 58000 -16045.646 -16045.646 -16113.31 -16113.31 261.86786 261.86786 35889.85 35889.85 907.73727 907.73727 Loop time of 3.66702 on 1 procs for 1000 steps with 2000 atoms Performance: 23.561 ns/day, 1.019 hours/ns, 272.701 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4757 | 3.4757 | 3.4757 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10361 | 0.10361 | 0.10361 | 0.0 | 2.83 Other | | 0.06979 | | | 1.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427392900028, Press = -0.265482326606511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16045.646 -16045.646 -16113.31 -16113.31 261.86786 261.86786 35889.85 35889.85 907.73727 907.73727 59000 -16047.909 -16047.909 -16111.779 -16111.779 247.18209 247.18209 35883.796 35883.796 956.44378 956.44378 Loop time of 3.6183 on 1 procs for 1000 steps with 2000 atoms Performance: 23.879 ns/day, 1.005 hours/ns, 276.373 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.387 | 3.387 | 3.387 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18407 | 0.18407 | 0.18407 | 0.0 | 5.09 Other | | 0.009507 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428790877109, Press = -0.165987447986182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16047.909 -16047.909 -16111.779 -16111.779 247.18209 247.18209 35883.796 35883.796 956.44378 956.44378 60000 -16048.634 -16048.634 -16114.249 -16114.249 253.93641 253.93641 35850.199 35850.199 3138.7714 3138.7714 Loop time of 3.65869 on 1 procs for 1000 steps with 2000 atoms Performance: 23.615 ns/day, 1.016 hours/ns, 273.322 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3268 | 3.3268 | 3.3268 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097991 | 0.097991 | 0.097991 | 0.0 | 2.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 5.58 Other | | 0.02961 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.410930735375, Press = -0.666929748545918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16048.634 -16048.634 -16114.249 -16114.249 253.93641 253.93641 35850.199 35850.199 3138.7714 3138.7714 61000 -16046.757 -16046.757 -16112.713 -16112.713 255.25687 255.25687 35862.267 35862.267 2285.4152 2285.4152 Loop time of 2.67958 on 1 procs for 1000 steps with 2000 atoms Performance: 32.244 ns/day, 0.744 hours/ns, 373.192 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 1.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 4.61 Other | | 0.02944 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415147639329, Press = -0.734516314234736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16046.757 -16046.757 -16112.713 -16112.713 255.25687 255.25687 35862.267 35862.267 2285.4152 2285.4152 62000 -16048.236 -16048.236 -16114.571 -16114.571 256.72364 256.72364 35896.93 35896.93 494.72673 494.72673 Loop time of 2.88114 on 1 procs for 1000 steps with 2000 atoms Performance: 29.988 ns/day, 0.800 hours/ns, 347.084 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6875 | 2.6875 | 2.6875 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16664 | 0.16664 | 0.16664 | 0.0 | 5.78 Other | | 0.009472 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36464725423, Press = -0.584414946024063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16048.236 -16048.236 -16114.571 -16114.571 256.72364 256.72364 35896.93 35896.93 494.72673 494.72673 63000 -16048.203 -16048.203 -16113.051 -16113.051 250.97124 250.97124 35904.732 35904.732 -32.346888 -32.346888 Loop time of 2.91129 on 1 procs for 1000 steps with 2000 atoms Performance: 29.678 ns/day, 0.809 hours/ns, 343.490 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.718 | 2.718 | 2.718 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 5.71 Other | | 0.009616 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36252589583, Press = -0.562158428722821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16048.203 -16048.203 -16113.051 -16113.051 250.97124 250.97124 35904.732 35904.732 -32.346888 -32.346888 64000 -16045.624 -16045.624 -16111.961 -16111.961 256.7313 256.7313 35909.551 35909.551 -34.835294 -34.835294 Loop time of 2.63057 on 1 procs for 1000 steps with 2000 atoms Performance: 32.845 ns/day, 0.731 hours/ns, 380.146 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4601 | 2.4601 | 2.4601 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14355 | 0.14355 | 0.14355 | 0.0 | 5.46 Other | | 0.009497 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328987120788, Press = -0.701861847012758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16045.624 -16045.624 -16111.961 -16111.961 256.7313 256.7313 35909.551 35909.551 -34.835294 -34.835294 65000 -16047.657 -16047.657 -16112.784 -16112.784 252.04777 252.04777 35918.931 35918.931 -774.75358 -774.75358 Loop time of 2.6899 on 1 procs for 1000 steps with 2000 atoms Performance: 32.120 ns/day, 0.747 hours/ns, 371.761 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5583 | 2.5583 | 2.5583 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017307 | 0.017307 | 0.017307 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 3.90 Other | | 0.009438 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.31033700159, Press = -0.389576878665765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16047.657 -16047.657 -16112.784 -16112.784 252.04777 252.04777 35918.931 35918.931 -774.75358 -774.75358 66000 -16045.376 -16045.376 -16113.016 -16113.016 261.77721 261.77721 35894.838 35894.838 452.18315 452.18315 Loop time of 2.37681 on 1 procs for 1000 steps with 2000 atoms Performance: 36.351 ns/day, 0.660 hours/ns, 420.733 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14531 | 0.14531 | 0.14531 | 0.0 | 6.11 Other | | 0.009467 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.29348381321, Press = -0.292294900573702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16045.376 -16045.376 -16113.016 -16113.016 261.77721 261.77721 35894.838 35894.838 452.18315 452.18315 67000 -16048.586 -16048.586 -16114.28 -16114.28 254.24222 254.24222 35913.653 35913.653 -156.90552 -156.90552 Loop time of 2.63182 on 1 procs for 1000 steps with 2000 atoms Performance: 32.829 ns/day, 0.731 hours/ns, 379.966 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4016 | 2.4016 | 2.4016 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 6.98 Other | | 0.02926 | | | 1.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.284625664793, Press = -0.343298030931281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16048.586 -16048.586 -16114.28 -16114.28 254.24222 254.24222 35913.653 35913.653 -156.90552 -156.90552 68000 -16047.76 -16047.76 -16111.636 -16111.636 247.20519 247.20519 35902.448 35902.448 109.33828 109.33828 Loop time of 3.23069 on 1 procs for 1000 steps with 2000 atoms Performance: 26.744 ns/day, 0.897 hours/ns, 309.532 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0392 | 3.0392 | 3.0392 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 5.09 Other | | 0.009398 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 35902.8741068249 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0