# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.405484482645988*${_u_distance} variable latticeconst_converted equal 2.405484482645988*1 lattice bcc ${latticeconst_converted} lattice bcc 2.40548448264599 Lattice spacing in x,y,z = 2.40548 2.40548 2.40548 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000216961 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 13918.9885978527 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 13918.9885978527*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 13918.9885978527 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16557.989 -16557.989 -16644.072 -16644.072 333.15 333.15 13918.989 13918.989 6606.1003 6606.1003 1000 -16472.939 -16472.939 -16556.503 -16556.503 323.4028 323.4028 13927.244 13927.244 -944.01626 -944.01626 Loop time of 93.2524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.903 hours/ns, 10.724 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.817 | 92.817 | 92.817 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26957 | 0.26957 | 0.26957 | 0.0 | 0.29 Other | | 0.01609 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.736e+06 ave 1.736e+06 max 1.736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736000 Ave neighs/atom = 868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16472.939 -16472.939 -16556.503 -16556.503 323.4028 323.4028 13927.244 13927.244 -944.01626 -944.01626 2000 -16468.224 -16468.224 -16553.957 -16553.957 331.79608 331.79608 13935.645 13935.645 -23874.727 -23874.727 Loop time of 96.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.711 hours/ns, 10.399 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.839 | 95.839 | 95.839 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18468 | 0.18468 | 0.18468 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.11 Other | | 0.02982 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74038e+06 ave 1.74038e+06 max 1.74038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740376 Ave neighs/atom = 870.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16468.224 -16468.224 -16553.957 -16553.957 331.79608 331.79608 13935.645 13935.645 -23874.727 -23874.727 3000 -16474.64 -16474.64 -16558.775 -16558.775 325.61136 325.61136 13922.051 13922.051 13476.346 13476.346 Loop time of 97.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.165 hours/ns, 10.226 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.438 | 97.438 | 97.438 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.15 Other | | 0.05645 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74017e+06 ave 1.74017e+06 max 1.74017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740166 Ave neighs/atom = 870.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16474.64 -16474.64 -16558.775 -16558.775 325.61136 325.61136 13922.051 13922.051 13476.346 13476.346 4000 -16468.218 -16468.218 -16556.215 -16556.215 340.55668 340.55668 13922.51 13922.51 12678.411 12678.411 Loop time of 94.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.337 hours/ns, 10.547 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.289 | 94.289 | 94.289 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.24 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.24152 | 0.24152 | 0.24152 | 0.0 | 0.25 Other | | 0.05088 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74063e+06 ave 1.74063e+06 max 1.74063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740630 Ave neighs/atom = 870.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16468.218 -16468.218 -16556.215 -16556.215 340.55668 340.55668 13922.51 13922.51 12678.411 12678.411 5000 -16472.721 -16472.721 -16557.334 -16557.334 327.46389 327.46389 13931.059 13931.059 -11650.718 -11650.718 Loop time of 97.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.981 hours/ns, 10.296 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.629 | 96.629 | 96.629 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24214 | 0.24214 | 0.24214 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.21 Other | | 0.05636 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740454 Ave neighs/atom = 870.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.717356132422, Press = -657.590299927038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16472.721 -16472.721 -16557.334 -16557.334 327.46389 327.46389 13931.059 13931.059 -11650.718 -11650.718 6000 -16475.573 -16475.573 -16559.458 -16559.458 324.64364 324.64364 13928.375 13928.375 -4609.2187 -4609.2187 Loop time of 98.8263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.452 hours/ns, 10.119 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.487 | 98.487 | 98.487 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.20 Other | | 0.03615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74023e+06 ave 1.74023e+06 max 1.74023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740226 Ave neighs/atom = 870.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.28427460139, Press = -184.680966895611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16475.573 -16475.573 -16559.458 -16559.458 324.64364 324.64364 13928.375 13928.375 -4609.2187 -4609.2187 7000 -16470.06 -16470.06 -16555.139 -16555.139 329.26225 329.26225 13921.121 13921.121 16902.96 16902.96 Loop time of 109.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.01 | 109.01 | 109.01 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25211 | 0.25211 | 0.25211 | 0.0 | 0.23 Other | | 0.05661 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740176 Ave neighs/atom = 870.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.738601898808, Press = -20.3554254427385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16470.06 -16470.06 -16555.139 -16555.139 329.26225 329.26225 13921.121 13921.121 16902.96 16902.96 8000 -16474.295 -16474.295 -16557.92 -16557.92 323.6387 323.6387 13929.949 13929.949 -9115.6672 -9115.6672 Loop time of 119.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.721 ns/day, 33.287 hours/ns, 8.345 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.31 | 119.31 | 119.31 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21238 | 0.21238 | 0.21238 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29181 | 0.29181 | 0.29181 | 0.0 | 0.24 Other | | 0.0165 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74087e+06 ave 1.74087e+06 max 1.74087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740874 Ave neighs/atom = 870.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.30916713477, Press = 10.5694191352135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16474.295 -16474.295 -16557.92 -16557.92 323.6387 323.6387 13929.949 13929.949 -9115.6672 -9115.6672 9000 -16472.376 -16472.376 -16557.984 -16557.984 331.31258 331.31258 13933.233 13933.233 -17942.326 -17942.326 Loop time of 105.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.189 hours/ns, 9.517 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.66 | 104.66 | 104.66 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23349 | 0.23349 | 0.23349 | 0.0 | 0.22 Other | | 0.0765 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73996e+06 ave 1.73996e+06 max 1.73996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739958 Ave neighs/atom = 869.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.17089745745, Press = -57.5711810095847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16472.376 -16472.376 -16557.984 -16557.984 331.31258 331.31258 13933.233 13933.233 -17942.326 -17942.326 10000 -16469.49 -16469.49 -16557.566 -16557.566 340.86246 340.86246 13923.011 13923.011 11519.06 11519.06 Loop time of 106.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.719 hours/ns, 9.347 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.55 | 106.55 | 106.55 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19238 | 0.19238 | 0.19238 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23238 | 0.23238 | 0.23238 | 0.0 | 0.22 Other | | 0.01629 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74023e+06 ave 1.74023e+06 max 1.74023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740230 Ave neighs/atom = 870.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.510410056743, Press = -21.2093954992786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16469.49 -16469.49 -16557.566 -16557.566 340.86246 340.86246 13923.011 13923.011 11519.06 11519.06 11000 -16473.478 -16473.478 -16558.637 -16558.637 329.57391 329.57391 13926.218 13926.218 2000.6382 2000.6382 Loop time of 108.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.042 hours/ns, 9.246 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2015 | 0.2015 | 0.2015 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2128 | 0.2128 | 0.2128 | 0.0 | 0.20 Other | | 0.0765 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74071e+06 ave 1.74071e+06 max 1.74071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740714 Ave neighs/atom = 870.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699503221231, Press = -3.55617884446788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16473.478 -16473.478 -16558.637 -16558.637 329.57391 329.57391 13926.218 13926.218 2000.6382 2000.6382 12000 -16467.195 -16467.195 -16555.968 -16555.968 343.55986 343.55986 13930.118 13930.118 -8271.4461 -8271.4461 Loop time of 108.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.093 hours/ns, 9.231 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.99 | 107.99 | 107.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13163 | 0.13163 | 0.13163 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 0.18 Other | | 0.01649 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74029e+06 ave 1.74029e+06 max 1.74029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740292 Ave neighs/atom = 870.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806303282136, Press = -17.3818823154331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16467.195 -16467.195 -16555.968 -16555.968 343.55986 343.55986 13930.118 13930.118 -8271.4461 -8271.4461 13000 -16472.029 -16472.029 -16558.831 -16558.831 335.9324 335.9324 13922.514 13922.514 12355.192 12355.192 Loop time of 107.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.770 hours/ns, 9.331 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.66 | 106.66 | 106.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22336 | 0.22336 | 0.22336 | 0.0 | 0.21 Other | | 0.07627 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74011e+06 ave 1.74011e+06 max 1.74011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740114 Ave neighs/atom = 870.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174742011196, Press = -21.4100568300157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16472.029 -16472.029 -16558.831 -16558.831 335.9324 335.9324 13922.514 13922.514 12355.192 12355.192 14000 -16469.709 -16469.709 -16555.72 -16555.72 332.87184 332.87184 13921.213 13921.213 16470.514 16470.514 Loop time of 124.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.578 hours/ns, 8.033 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.72 | 123.72 | 123.72 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30256 | 0.30256 | 0.30256 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40104 | 0.40104 | 0.40104 | 0.0 | 0.32 Other | | 0.05642 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74074e+06 ave 1.74074e+06 max 1.74074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740742 Ave neighs/atom = 870.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356377638116, Press = 21.5709189603978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16469.709 -16469.709 -16555.72 -16555.72 332.87184 332.87184 13921.213 13921.213 16470.514 16470.514 15000 -16472.212 -16472.212 -16558.039 -16558.039 332.15925 332.15925 13933.329 13933.329 -18086.402 -18086.402 Loop time of 120.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.522 hours/ns, 8.286 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.21 | 120.21 | 120.21 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17143 | 0.17143 | 0.17143 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27202 | 0.27202 | 0.27202 | 0.0 | 0.23 Other | | 0.02638 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74091e+06 ave 1.74091e+06 max 1.74091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740908 Ave neighs/atom = 870.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244691856076, Press = -11.17011470509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16472.212 -16472.212 -16558.039 -16558.039 332.15925 332.15925 13933.329 13933.329 -18086.402 -18086.402 16000 -16470.86 -16470.86 -16556.794 -16556.794 332.5708 332.5708 13925.334 13925.334 4748.0051 4748.0051 Loop time of 116.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.413 hours/ns, 8.570 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.25 | 116.25 | 116.25 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21086 | 0.21086 | 0.21086 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.13 Other | | 0.07626 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74015e+06 ave 1.74015e+06 max 1.74015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740146 Ave neighs/atom = 870.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177452992907, Press = -13.3381961347807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16470.86 -16470.86 -16556.794 -16556.794 332.5708 332.5708 13925.334 13925.334 4748.0051 4748.0051 17000 -16474.807 -16474.807 -16559.535 -16559.535 327.90504 327.90504 13923.262 13923.262 9947.5395 9947.5395 Loop time of 115.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.125 hours/ns, 8.647 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.12 | 115.12 | 115.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24648 | 0.24648 | 0.24648 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25191 | 0.25191 | 0.25191 | 0.0 | 0.22 Other | | 0.03636 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74068e+06 ave 1.74068e+06 max 1.74068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740676 Ave neighs/atom = 870.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156327394729, Press = 0.635670418865822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16474.807 -16474.807 -16559.535 -16559.535 327.90504 327.90504 13923.262 13923.262 9947.5395 9947.5395 18000 -16470.414 -16470.414 -16555.813 -16555.813 330.5034 330.5034 13931.268 13931.268 -12308.247 -12308.247 Loop time of 118.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.843 hours/ns, 8.458 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.85 | 117.85 | 117.85 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.21 Other | | 0.01648 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74096e+06 ave 1.74096e+06 max 1.74096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740964 Ave neighs/atom = 870.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955819423739, Press = -3.78496862796418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16470.414 -16470.414 -16555.813 -16555.813 330.5034 330.5034 13931.268 13931.268 -12308.247 -12308.247 19000 -16475.13 -16475.13 -16558.095 -16558.095 321.0829 321.0829 13928.148 13928.148 -3642.3024 -3642.3024 Loop time of 117.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.673 hours/ns, 8.502 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.31 | 117.31 | 117.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.14 Other | | 0.01617 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74065e+06 ave 1.74065e+06 max 1.74065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740648 Ave neighs/atom = 870.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.899396297259, Press = -18.6142638856809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16475.13 -16475.13 -16558.095 -16558.095 321.0829 321.0829 13928.148 13928.148 -3642.3024 -3642.3024 20000 -16470.866 -16470.866 -16556.921 -16556.921 333.04247 333.04247 13918.51 13918.51 24061.136 24061.136 Loop time of 116.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.360 hours/ns, 8.584 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.05 | 116.05 | 116.05 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21164 | 0.21164 | 0.21164 | 0.0 | 0.18 Other | | 0.01634 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74052e+06 ave 1.74052e+06 max 1.74052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740524 Ave neighs/atom = 870.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751730859409, Press = 3.33441225465435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16470.866 -16470.866 -16556.921 -16556.921 333.04247 333.04247 13918.51 13918.51 24061.136 24061.136 21000 -16471.882 -16471.882 -16558.881 -16558.881 336.6954 336.6954 13930.024 13930.024 -8811.5137 -8811.5137 Loop time of 107.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.869 hours/ns, 9.300 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.94 | 106.94 | 106.94 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19784 | 0.19784 | 0.19784 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33345 | 0.33345 | 0.33345 | 0.0 | 0.31 Other | | 0.06013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74093e+06 ave 1.74093e+06 max 1.74093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740934 Ave neighs/atom = 870.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855801795923, Press = -1.35706767795465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16471.882 -16471.882 -16558.881 -16558.881 336.6954 336.6954 13930.024 13930.024 -8811.5137 -8811.5137 22000 -16467.046 -16467.046 -16557.982 -16557.982 351.93317 351.93317 13928.7 13928.7 -4680.0742 -4680.0742 Loop time of 106.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.636 hours/ns, 9.373 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.3 | 106.3 | 106.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20218 | 0.20218 | 0.20218 | 0.0 | 0.19 Other | | 0.05506 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740390 Ave neighs/atom = 870.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008122027546, Press = -7.65865311258783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16467.046 -16467.046 -16557.982 -16557.982 351.93317 351.93317 13928.7 13928.7 -4680.0742 -4680.0742 23000 -16473.803 -16473.803 -16558.197 -16558.197 326.61456 326.61456 13923.811 13923.811 8476.9902 8476.9902 Loop time of 103.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.764 hours/ns, 9.657 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21083 | 0.21083 | 0.21083 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24209 | 0.24209 | 0.24209 | 0.0 | 0.23 Other | | 0.0566 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74024e+06 ave 1.74024e+06 max 1.74024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740240 Ave neighs/atom = 870.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.058423436187, Press = -3.37299249167853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16473.803 -16473.803 -16558.197 -16558.197 326.61456 326.61456 13923.811 13923.811 8476.9902 8476.9902 24000 -16469.556 -16469.556 -16556.427 -16556.427 336.19894 336.19894 13927.385 13927.385 -871.33324 -871.33324 Loop time of 101.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.147 hours/ns, 9.869 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.93 | 100.93 | 100.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22216 | 0.22216 | 0.22216 | 0.0 | 0.22 Other | | 0.05659 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74071e+06 ave 1.74071e+06 max 1.74071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740714 Ave neighs/atom = 870.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.063477175053, Press = 1.21956067275186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16469.556 -16469.556 -16556.427 -16556.427 336.19894 336.19894 13927.385 13927.385 -871.33324 -871.33324 25000 -16472.289 -16472.289 -16557.636 -16557.636 330.30342 330.30342 13933.313 13933.313 -18278.566 -18278.566 Loop time of 97.2671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.019 hours/ns, 10.281 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.882 | 96.882 | 96.882 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.198 | 0.198 | 0.198 | 0.0 | 0.20 Other | | 0.03645 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74046e+06 ave 1.74046e+06 max 1.74046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740456 Ave neighs/atom = 870.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.096057799615, Press = -9.14649601142039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16472.289 -16472.289 -16557.636 -16557.636 330.30342 330.30342 13933.313 13933.313 -18278.566 -18278.566 26000 -16469.162 -16469.162 -16556.361 -16556.361 337.4666 337.4666 13920.593 13920.593 18217.688 18217.688 Loop time of 88.5057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.585 hours/ns, 11.299 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.11 | 88.11 | 88.11 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20946 | 0.20946 | 0.20946 | 0.0 | 0.24 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74037e+06 ave 1.74037e+06 max 1.74037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740370 Ave neighs/atom = 870.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965000781598, Press = -7.70677916724513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16469.162 -16469.162 -16556.361 -16556.361 337.4666 337.4666 13920.593 13920.593 18217.688 18217.688 27000 -16471.404 -16471.404 -16556.999 -16556.999 331.26335 331.26335 13924.393 13924.393 7303.4259 7303.4259 Loop time of 99.2471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.569 hours/ns, 10.076 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.837 | 98.837 | 98.837 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.22 Other | | 0.03693 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74099e+06 ave 1.74099e+06 max 1.74099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740986 Ave neighs/atom = 870.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972664055515, Press = 2.17410740496131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16471.404 -16471.404 -16556.999 -16556.999 331.26335 331.26335 13924.393 13924.393 7303.4259 7303.4259 28000 -16470.192 -16470.192 -16557.853 -16557.853 339.2566 339.2566 13929.787 13929.787 -8047.9833 -8047.9833 Loop time of 103.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.778 hours/ns, 9.653 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31125 | 0.31125 | 0.31125 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.18 Other | | 0.05657 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74062e+06 ave 1.74062e+06 max 1.74062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740618 Ave neighs/atom = 870.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150363849277, Press = -3.6344838833336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16470.192 -16470.192 -16557.853 -16557.853 339.2566 339.2566 13929.787 13929.787 -8047.9833 -8047.9833 29000 -16470.278 -16470.278 -16555.139 -16555.139 328.42193 328.42193 13925.552 13925.552 4316.7131 4316.7131 Loop time of 98.6363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.399 hours/ns, 10.138 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.275 | 98.275 | 98.275 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22013 | 0.22013 | 0.22013 | 0.0 | 0.22 Other | | 0.03037 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740390 Ave neighs/atom = 870.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181546640248, Press = -3.91951496288432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16470.278 -16470.278 -16555.139 -16555.139 328.42193 328.42193 13925.552 13925.552 4316.7131 4316.7131 30000 -16470.44 -16470.44 -16553.846 -16553.846 322.79239 322.79239 13925.795 13925.795 3786.7521 3786.7521 Loop time of 97.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.075 hours/ns, 10.260 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.134 | 97.134 | 97.134 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.15 Other | | 0.01609 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74078e+06 ave 1.74078e+06 max 1.74078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740782 Ave neighs/atom = 870.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.341750649304, Press = 0.515578987371508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16470.44 -16470.44 -16553.846 -16553.846 322.79239 322.79239 13925.795 13925.795 3786.7521 3786.7521 31000 -16469.995 -16469.995 -16557.219 -16557.219 337.56526 337.56526 13934.598 13934.598 -21484.326 -21484.326 Loop time of 98.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.438 hours/ns, 10.124 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.327 | 98.327 | 98.327 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.27 Other | | 0.07367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74066e+06 ave 1.74066e+06 max 1.74066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740658 Ave neighs/atom = 870.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292130518302, Press = -4.97797008438382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16469.995 -16469.995 -16557.219 -16557.219 337.56526 337.56526 13934.598 13934.598 -21484.326 -21484.326 32000 -16474.955 -16474.955 -16557.944 -16557.944 321.17376 321.17376 13923.344 13923.344 9853.8059 9853.8059 Loop time of 99.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.737 hours/ns, 10.015 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.388 | 99.388 | 99.388 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27007 | 0.27007 | 0.27007 | 0.0 | 0.27 Other | | 0.01631 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74012e+06 ave 1.74012e+06 max 1.74012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740120 Ave neighs/atom = 870.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200417997619, Press = -6.81757865364572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16474.955 -16474.955 -16557.944 -16557.944 321.17376 321.17376 13923.344 13923.344 9853.8059 9853.8059 33000 -16469.344 -16469.344 -16555.14 -16555.14 332.03802 332.03802 13923.254 13923.254 11037.493 11037.493 Loop time of 97.0061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.946 hours/ns, 10.309 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.608 | 96.608 | 96.608 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 0.24 Other | | 0.01629 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74089e+06 ave 1.74089e+06 max 1.74089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740886 Ave neighs/atom = 870.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141961855429, Press = 1.87031032535165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16469.344 -16469.344 -16555.14 -16555.14 332.03802 332.03802 13923.254 13923.254 11037.493 11037.493 34000 -16474.266 -16474.266 -16558.659 -16558.659 326.61025 326.61025 13931.097 13931.097 -12398.741 -12398.741 Loop time of 94.4598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.239 hours/ns, 10.587 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.124 | 94.124 | 94.124 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.16 Other | | 0.03625 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74072e+06 ave 1.74072e+06 max 1.74072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740724 Ave neighs/atom = 870.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.106577775713, Press = -2.41363257373671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16474.266 -16474.266 -16558.659 -16558.659 326.61025 326.61025 13931.097 13931.097 -12398.741 -12398.741 35000 -16468.982 -16468.982 -16554.886 -16554.886 332.45772 332.45772 13927.042 13927.042 34.65224 34.65224 Loop time of 94.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.264 hours/ns, 10.576 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.124 | 94.124 | 94.124 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.18 Other | | 0.06606 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740270 Ave neighs/atom = 870.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079977511786, Press = -4.72470555150178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16468.982 -16468.982 -16554.886 -16554.886 332.45772 332.45772 13927.042 13927.042 34.65224 34.65224 36000 -16474.251 -16474.251 -16560.306 -16560.306 333.04186 333.04186 13924.652 13924.652 6096.7778 6096.7778 Loop time of 94.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.138 hours/ns, 10.627 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.598 | 93.598 | 93.598 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23087 | 0.23087 | 0.23087 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25005 | 0.25005 | 0.25005 | 0.0 | 0.27 Other | | 0.01626 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74043e+06 ave 1.74043e+06 max 1.74043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740428 Ave neighs/atom = 870.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.034372341991, Press = -1.40052754331547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16474.251 -16474.251 -16560.306 -16560.306 333.04186 333.04186 13924.652 13924.652 6096.7778 6096.7778 37000 -16470.705 -16470.705 -16556.542 -16556.542 332.19966 332.19966 13928.147 13928.147 -3028.9458 -3028.9458 Loop time of 93.2436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.901 hours/ns, 10.725 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.888 | 92.888 | 92.888 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.18 Other | | 0.03602 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74052e+06 ave 1.74052e+06 max 1.74052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740522 Ave neighs/atom = 870.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046657787859, Press = -1.13324808516425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16470.705 -16470.705 -16556.542 -16556.542 332.19966 332.19966 13928.147 13928.147 -3028.9458 -3028.9458 38000 -16472.972 -16472.972 -16559.85 -16559.85 336.2287 336.2287 13928.985 13928.985 -6292.8025 -6292.8025 Loop time of 93.6027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.001 hours/ns, 10.683 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.255 | 93.255 | 93.255 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22007 | 0.22007 | 0.22007 | 0.0 | 0.24 Other | | 0.01629 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7403e+06 ave 1.7403e+06 max 1.7403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740296 Ave neighs/atom = 870.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.062103903365, Press = -4.68024095578451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16472.972 -16472.972 -16559.85 -16559.85 336.2287 336.2287 13928.985 13928.985 -6292.8025 -6292.8025 39000 -16472.684 -16472.684 -16557.166 -16557.166 326.95382 326.95382 13919.739 13919.739 20400.145 20400.145 Loop time of 103.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.632 hours/ns, 9.702 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.18 Other | | 0.01604 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740284 Ave neighs/atom = 870.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.038156464757, Press = -1.25753170829115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16472.684 -16472.684 -16557.166 -16557.166 326.95382 326.95382 13919.739 13919.739 20400.145 20400.145 40000 -16468.582 -16468.582 -16554.519 -16554.519 332.58543 332.58543 13930.387 13930.387 -9392.1095 -9392.1095 Loop time of 102.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.399 hours/ns, 9.781 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.81 | 101.81 | 101.81 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.22 Other | | 0.03582 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74097e+06 ave 1.74097e+06 max 1.74097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740972 Ave neighs/atom = 870.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073246350705, Press = 3.53736708222101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16468.582 -16468.582 -16554.519 -16554.519 332.58543 332.58543 13930.387 13930.387 -9392.1095 -9392.1095 41000 -16470.225 -16470.225 -16553.711 -16553.711 323.09727 323.09727 13931.275 13931.275 -11789.128 -11789.128 Loop time of 103.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.689 hours/ns, 9.682 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.97 | 102.97 | 102.97 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.16 Other | | 0.01593 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74043e+06 ave 1.74043e+06 max 1.74043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740426 Ave neighs/atom = 870.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086210957798, Press = -4.44823521831822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16470.225 -16470.225 -16553.711 -16553.711 323.09727 323.09727 13931.275 13931.275 -11789.128 -11789.128 42000 -16471.409 -16471.409 -16557.629 -16557.629 333.67989 333.67989 13924.3 13924.3 7539.404 7539.404 Loop time of 103.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.9 | 102.9 | 102.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 0.24 Other | | 0.03637 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740448 Ave neighs/atom = 870.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18265090587, Press = -2.20927894847556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16471.409 -16471.409 -16557.629 -16557.629 333.67989 333.67989 13924.3 13924.3 7539.404 7539.404 43000 -16468.079 -16468.079 -16556.598 -16556.598 342.57776 342.57776 13926.095 13926.095 2639.1596 2639.1596 Loop time of 96.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.927 hours/ns, 10.316 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.56 | 96.56 | 96.56 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20938 | 0.20938 | 0.20938 | 0.0 | 0.22 Other | | 0.03607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74047e+06 ave 1.74047e+06 max 1.74047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740470 Ave neighs/atom = 870.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 13926.9586289234 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0