# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.616867050528526*${_u_distance} variable latticeconst_converted equal 5.616867050528526*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61686705052853 Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000340939 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 177207.636468567 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 177207.636468567*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 177207.636468567 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.1448 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6707.5407 -6707.5407 -6838.3968 -6838.3968 253.15 253.15 177207.64 177207.64 788.72985 788.72985 1000 -6564.3938 -6564.3938 -6699.5544 -6699.5544 261.47732 261.47732 179951.75 179951.75 255.31987 255.31987 Loop time of 41.1037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.418 hours/ns, 24.329 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.382 | 40.382 | 40.382 | 0.0 | 98.24 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.51 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35549 | 0.35549 | 0.35549 | 0.0 | 0.86 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827096 ave 827096 max 827096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827096 Ave neighs/atom = 206.774 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6564.3938 -6564.3938 -6699.5544 -6699.5544 261.47732 261.47732 179951.75 179951.75 255.31987 255.31987 2000 -6581.9757 -6581.9757 -6706.9247 -6706.9247 241.7223 241.7223 179914.24 179914.24 120.85362 120.85362 Loop time of 41.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.987 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.7 | 40.7 | 40.7 | 0.0 | 97.63 Neigh | 0.3752 | 0.3752 | 0.3752 | 0.0 | 0.90 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37836 | 0.37836 | 0.37836 | 0.0 | 0.91 Other | | 0.08043 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828248 ave 828248 max 828248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828248 Ave neighs/atom = 207.062 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6581.9757 -6581.9757 -6706.9247 -6706.9247 241.7223 241.7223 179914.24 179914.24 120.85362 120.85362 3000 -6566.3372 -6566.3372 -6702.7933 -6702.7933 263.98353 263.98353 180243.3 180243.3 -33.549755 -33.549755 Loop time of 38.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.742 hours/ns, 25.858 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.988 | 37.988 | 37.988 | 0.0 | 98.23 Neigh | 0.21283 | 0.21283 | 0.21283 | 0.0 | 0.55 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31663 | 0.31663 | 0.31663 | 0.0 | 0.82 Other | | 0.02052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828418 ave 828418 max 828418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828418 Ave neighs/atom = 207.105 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6566.3372 -6566.3372 -6702.7933 -6702.7933 263.98353 263.98353 180243.3 180243.3 -33.549755 -33.549755 4000 -6576.3309 -6576.3309 -6705.3708 -6705.3708 249.63643 249.63643 180089.19 180089.19 9.5665283 9.5665283 Loop time of 38.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.726 hours/ns, 25.898 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.879 | 37.879 | 37.879 | 0.0 | 98.10 Neigh | 0.23402 | 0.23402 | 0.23402 | 0.0 | 0.61 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29533 | 0.29533 | 0.29533 | 0.0 | 0.76 Other | | 0.08049 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828590 ave 828590 max 828590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828590 Ave neighs/atom = 207.148 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6576.3309 -6576.3309 -6705.3708 -6705.3708 249.63643 249.63643 180089.19 180089.19 9.5665283 9.5665283 5000 -6572.216 -6572.216 -6703.5774 -6703.5774 254.12761 254.12761 180239.68 180239.68 -80.276731 -80.276731 Loop time of 40.014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.115 hours/ns, 24.991 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.413 | 39.413 | 39.413 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43772 | 0.43772 | 0.43772 | 0.0 | 1.09 Other | | 0.04109 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828232 ave 828232 max 828232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828232 Ave neighs/atom = 207.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.555438971626, Press = -124.798059916402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6572.216 -6572.216 -6703.5774 -6703.5774 254.12761 254.12761 180239.68 180239.68 -80.276731 -80.276731 6000 -6574.232 -6574.232 -6705.5436 -6705.5436 254.03135 254.03135 180393.37 180393.37 -241.89968 -241.89968 Loop time of 40.0931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.137 hours/ns, 24.942 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.367 | 39.367 | 39.367 | 0.0 | 98.19 Neigh | 0.27164 | 0.27164 | 0.27164 | 0.0 | 0.68 Comm | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.41 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 0.67 Other | | 0.0203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827496 ave 827496 max 827496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827496 Ave neighs/atom = 206.874 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558023602482, Press = -13.371617906458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6574.232 -6574.232 -6705.5436 -6705.5436 254.03135 254.03135 180393.37 180393.37 -241.89968 -241.89968 7000 -6570.7304 -6570.7304 -6700.3199 -6700.3199 250.6997 250.6997 180654.6 180654.6 -403.37358 -403.37358 Loop time of 40.2394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.251 | 39.251 | 39.251 | 0.0 | 97.54 Neigh | 0.39272 | 0.39272 | 0.39272 | 0.0 | 0.98 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.38 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42023 | 0.42023 | 0.42023 | 0.0 | 1.04 Other | | 0.02035 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826860 ave 826860 max 826860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826860 Ave neighs/atom = 206.715 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.00877290984, Press = -3.80609802387386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6570.7304 -6570.7304 -6700.3199 -6700.3199 250.6997 250.6997 180654.6 180654.6 -403.37358 -403.37358 8000 -6573.6559 -6573.6559 -6705.9264 -6705.9264 255.8861 255.8861 180393.75 180393.75 -242.97117 -242.97117 Loop time of 40.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.294 hours/ns, 24.595 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.711 | 39.711 | 39.711 | 0.0 | 97.67 Neigh | 0.3399 | 0.3399 | 0.3399 | 0.0 | 0.84 Comm | 0.24511 | 0.24511 | 0.24511 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 0.74 Other | | 0.06043 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829508 ave 829508 max 829508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829508 Ave neighs/atom = 207.377 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196378699084, Press = -0.943829682403385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6573.6559 -6573.6559 -6705.9264 -6705.9264 255.8861 255.8861 180393.75 180393.75 -242.97117 -242.97117 9000 -6571.046 -6571.046 -6702.1479 -6702.1479 253.62553 253.62553 180277.15 180277.15 -83.121581 -83.121581 Loop time of 40.402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.223 hours/ns, 24.751 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.544 | 39.544 | 39.544 | 0.0 | 97.88 Neigh | 0.34319 | 0.34319 | 0.34319 | 0.0 | 0.85 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30012 | 0.30012 | 0.30012 | 0.0 | 0.74 Other | | 0.06037 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828346 ave 828346 max 828346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828346 Ave neighs/atom = 207.087 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178172394588, Press = -0.671651161654918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6571.046 -6571.046 -6702.1479 -6702.1479 253.62553 253.62553 180277.15 180277.15 -83.121581 -83.121581 10000 -6576.2152 -6576.2152 -6704.0367 -6704.0367 247.27933 247.27933 180199.7 180199.7 -70.652808 -70.652808 Loop time of 39.6036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.642 | 38.642 | 38.642 | 0.0 | 97.57 Neigh | 0.30685 | 0.30685 | 0.30685 | 0.0 | 0.77 Comm | 0.094326 | 0.094326 | 0.094326 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50009 | 0.50009 | 0.50009 | 0.0 | 1.26 Other | | 0.06057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828708 ave 828708 max 828708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828708 Ave neighs/atom = 207.177 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373371840478, Press = -0.392261139004544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6576.2152 -6576.2152 -6704.0367 -6704.0367 247.27933 247.27933 180199.7 180199.7 -70.652808 -70.652808 11000 -6572.791 -6572.791 -6704.9422 -6704.9422 255.65557 255.65557 180200.2 180200.2 -61.408253 -61.408253 Loop time of 40.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.302 hours/ns, 24.577 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.834 | 39.834 | 39.834 | 0.0 | 97.90 Neigh | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.54 Comm | 0.17392 | 0.17392 | 0.17392 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43026 | 0.43026 | 0.43026 | 0.0 | 1.06 Other | | 0.03056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829150 ave 829150 max 829150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829150 Ave neighs/atom = 207.287 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.524127558741, Press = 0.461093496497586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6572.791 -6572.791 -6704.9422 -6704.9422 255.65557 255.65557 180200.2 180200.2 -61.408253 -61.408253 12000 -6569.5146 -6569.5146 -6703.2559 -6703.2559 258.73145 258.73145 179966.71 179966.71 178.2773 178.2773 Loop time of 39.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.852 hours/ns, 25.598 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.223 | 38.223 | 38.223 | 0.0 | 97.84 Neigh | 0.23747 | 0.23747 | 0.23747 | 0.0 | 0.61 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.4703 | 0.4703 | 0.4703 | 0.0 | 1.20 Other | | 0.02031 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 830508 ave 830508 max 830508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 830508 Ave neighs/atom = 207.627 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613795994747, Press = 2.17409277958671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6569.5146 -6569.5146 -6703.2559 -6703.2559 258.73145 258.73145 179966.71 179966.71 178.2773 178.2773 13000 -6574.3491 -6574.3491 -6704.7466 -6704.7466 252.26278 252.26278 179901.73 179901.73 199.75348 199.75348 Loop time of 39.4802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.329 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.637 | 38.637 | 38.637 | 0.0 | 97.86 Neigh | 0.3484 | 0.3484 | 0.3484 | 0.0 | 0.88 Comm | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 0.81 Other | | 0.06077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828512 ave 828512 max 828512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828512 Ave neighs/atom = 207.128 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.536029788359, Press = 0.510176772810194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6574.3491 -6574.3491 -6704.7466 -6704.7466 252.26278 252.26278 179901.73 179901.73 199.75348 199.75348 14000 -6570.1943 -6570.1943 -6701.9178 -6701.9178 254.82802 254.82802 179977.59 179977.59 179.83979 179.83979 Loop time of 38.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.763 hours/ns, 25.810 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.892 | 37.892 | 37.892 | 0.0 | 97.80 Neigh | 0.38732 | 0.38732 | 0.38732 | 0.0 | 1.00 Comm | 0.074554 | 0.074554 | 0.074554 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.96 Other | | 0.02035 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828622 ave 828622 max 828622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828622 Ave neighs/atom = 207.155 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.649059853115, Press = -0.276019396273095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6570.1943 -6570.1943 -6701.9178 -6701.9178 254.82802 254.82802 179977.59 179977.59 179.83979 179.83979 15000 -6576.9155 -6576.9155 -6705.0649 -6705.0649 247.91375 247.91375 179882.37 179882.37 193.92976 193.92976 Loop time of 37.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.395 hours/ns, 26.723 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.853 | 36.853 | 36.853 | 0.0 | 98.48 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.27 Comm | 0.073767 | 0.073767 | 0.073767 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35155 | 0.35155 | 0.35155 | 0.0 | 0.94 Other | | 0.04044 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827366 ave 827366 max 827366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827366 Ave neighs/atom = 206.841 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.590753412433, Press = -0.556792893147079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6576.9155 -6576.9155 -6705.0649 -6705.0649 247.91375 247.91375 179882.37 179882.37 193.92976 193.92976 16000 -6571.6687 -6571.6687 -6703.3607 -6703.3607 254.76714 254.76714 179917.93 179917.93 208.30893 208.30893 Loop time of 35.761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.963 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.077 | 35.077 | 35.077 | 0.0 | 98.09 Neigh | 0.29055 | 0.29055 | 0.29055 | 0.0 | 0.81 Comm | 0.073936 | 0.073936 | 0.073936 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25902 | 0.25902 | 0.25902 | 0.0 | 0.72 Other | | 0.06015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827004 ave 827004 max 827004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827004 Ave neighs/atom = 206.751 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.468927016491, Press = -0.937316794071454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6571.6687 -6571.6687 -6703.3607 -6703.3607 254.76714 254.76714 179917.93 179917.93 208.30893 208.30893 17000 -6575.8022 -6575.8022 -6707.1686 -6707.1686 254.13714 254.13714 179752.18 179752.18 298.11779 298.11779 Loop time of 34.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.511 hours/ns, 29.207 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.379 | 33.379 | 33.379 | 0.0 | 97.49 Neigh | 0.22304 | 0.22304 | 0.22304 | 0.0 | 0.65 Comm | 0.21471 | 0.21471 | 0.21471 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40091 | 0.40091 | 0.40091 | 0.0 | 1.17 Other | | 0.02054 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825532 ave 825532 max 825532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825532 Ave neighs/atom = 206.383 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368869555536, Press = -1.86217853174979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6575.8022 -6575.8022 -6707.1686 -6707.1686 254.13714 254.13714 179752.18 179752.18 298.11779 298.11779 18000 -6567.9556 -6567.9556 -6699.695 -6699.695 254.85879 254.85879 180146.37 180146.37 55.645234 55.645234 Loop time of 32.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.077 hours/ns, 30.602 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.94 | 31.94 | 31.94 | 0.0 | 97.74 Neigh | 0.26302 | 0.26302 | 0.26302 | 0.0 | 0.80 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31949 | 0.31949 | 0.31949 | 0.0 | 0.98 Other | | 0.04013 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826270 ave 826270 max 826270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826270 Ave neighs/atom = 206.567 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446698321208, Press = -1.48213915477951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6567.9556 -6567.9556 -6699.695 -6699.695 254.85879 254.85879 180146.37 180146.37 55.645234 55.645234 19000 -6573.3848 -6573.3848 -6704.4782 -6704.4782 253.609 253.609 180216.89 180216.89 -73.613641 -73.613641 Loop time of 34.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.036 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.725 | 33.725 | 33.725 | 0.0 | 97.92 Neigh | 0.22026 | 0.22026 | 0.22026 | 0.0 | 0.64 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33055 | 0.33055 | 0.33055 | 0.0 | 0.96 Other | | 0.04058 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827066 ave 827066 max 827066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827066 Ave neighs/atom = 206.767 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.517111855717, Press = -0.932205460396618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6573.3848 -6573.3848 -6704.4782 -6704.4782 253.609 253.609 180216.89 180216.89 -73.613641 -73.613641 20000 -6570.9965 -6570.9965 -6700.8784 -6700.8784 251.26532 251.26532 180323.76 180323.76 -122.09894 -122.09894 Loop time of 32.8694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.423 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.192 | 32.192 | 32.192 | 0.0 | 97.94 Neigh | 0.28199 | 0.28199 | 0.28199 | 0.0 | 0.86 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24005 | 0.24005 | 0.24005 | 0.0 | 0.73 Other | | 0.04044 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827550 ave 827550 max 827550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827550 Ave neighs/atom = 206.887 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.487528117762, Press = -0.78116508959194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6570.9965 -6570.9965 -6700.8784 -6700.8784 251.26532 251.26532 180323.76 180323.76 -122.09894 -122.09894 21000 -6574.2966 -6574.2966 -6705.7987 -6705.7987 254.3998 254.3998 180361.43 180361.43 -214.84868 -214.84868 Loop time of 33.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.634 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.972 | 32.972 | 32.972 | 0.0 | 97.71 Neigh | 0.34466 | 0.34466 | 0.34466 | 0.0 | 1.02 Comm | 0.075763 | 0.075763 | 0.075763 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.332 | 0.332 | 0.332 | 0.0 | 0.98 Other | | 0.02046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827156 ave 827156 max 827156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827156 Ave neighs/atom = 206.789 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.494979314734, Press = -0.573715131487721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6574.2966 -6574.2966 -6705.7987 -6705.7987 254.3998 254.3998 180361.43 180361.43 -214.84868 -214.84868 22000 -6570.812 -6570.812 -6700.7528 -6700.7528 251.37921 251.37921 180572.47 180572.47 -338.96187 -338.96187 Loop time of 39.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.127 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.773 | 38.773 | 38.773 | 0.0 | 97.43 Neigh | 0.42387 | 0.42387 | 0.42387 | 0.0 | 1.07 Comm | 0.094347 | 0.094347 | 0.094347 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.38987 | 0.38987 | 0.38987 | 0.0 | 0.98 Other | | 0.1164 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826250 ave 826250 max 826250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826250 Ave neighs/atom = 206.562 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577850695639, Press = -0.459229204402651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6570.812 -6570.812 -6700.7528 -6700.7528 251.37921 251.37921 180572.47 180572.47 -338.96187 -338.96187 23000 -6574.5138 -6574.5138 -6702.7623 -6702.7623 248.10545 248.10545 180610.95 180610.95 -409.47475 -409.47475 Loop time of 38.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.632 hours/ns, 26.127 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.365 | 37.365 | 37.365 | 0.0 | 97.62 Neigh | 0.43992 | 0.43992 | 0.43992 | 0.0 | 1.15 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35552 | 0.35552 | 0.35552 | 0.0 | 0.93 Other | | 0.06021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829710 ave 829710 max 829710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829710 Ave neighs/atom = 207.428 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.618430643353, Press = 0.0842282673244569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6574.5138 -6574.5138 -6702.7623 -6702.7623 248.10545 248.10545 180610.95 180610.95 -409.47475 -409.47475 24000 -6573.1255 -6573.1255 -6703.4803 -6703.4803 252.18025 252.18025 180292.71 180292.71 -133.67725 -133.67725 Loop time of 38.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.826 hours/ns, 25.659 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.151 | 38.151 | 38.151 | 0.0 | 97.89 Neigh | 0.27537 | 0.27537 | 0.27537 | 0.0 | 0.71 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33161 | 0.33161 | 0.33161 | 0.0 | 0.85 Other | | 0.02054 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828892 ave 828892 max 828892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828892 Ave neighs/atom = 207.223 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.64713580537, Press = -0.0570807649827134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6573.1255 -6573.1255 -6703.4803 -6703.4803 252.18025 252.18025 180292.71 180292.71 -133.67725 -133.67725 25000 -6574.2296 -6574.2296 -6705.1513 -6705.1513 253.27688 253.27688 180215.64 180215.64 -82.884566 -82.884566 Loop time of 37.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.881 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.38 | 36.38 | 36.38 | 0.0 | 97.79 Neigh | 0.28542 | 0.28542 | 0.28542 | 0.0 | 0.77 Comm | 0.07418 | 0.07418 | 0.07418 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40101 | 0.40101 | 0.40101 | 0.0 | 1.08 Other | | 0.06051 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828694 ave 828694 max 828694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828694 Ave neighs/atom = 207.173 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.556905738667, Press = 0.0143183961253673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6574.2296 -6574.2296 -6705.1513 -6705.1513 253.27688 253.27688 180215.64 180215.64 -82.884566 -82.884566 26000 -6575.5107 -6575.5107 -6704.5548 -6704.5548 249.64445 249.64445 180112.56 180112.56 3.5887319 3.5887319 Loop time of 35.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.404 ns/day, 9.984 hours/ns, 27.823 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.02 | 35.02 | 35.02 | 0.0 | 97.44 Neigh | 0.30744 | 0.30744 | 0.30744 | 0.0 | 0.86 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39924 | 0.39924 | 0.39924 | 0.0 | 1.11 Other | | 0.0404 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828830 ave 828830 max 828830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828830 Ave neighs/atom = 207.208 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519029941857, Press = 0.0298594808407422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6575.5107 -6575.5107 -6704.5548 -6704.5548 249.64445 249.64445 180112.56 180112.56 3.5887319 3.5887319 27000 -6573.9666 -6573.9666 -6704.9507 -6704.9507 253.39766 253.39766 180035.05 180035.05 82.888232 82.888232 Loop time of 36.0207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.006 hours/ns, 27.762 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.224 | 35.224 | 35.224 | 0.0 | 97.79 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 1.04 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 0.78 Other | | 0.02022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829130 ave 829130 max 829130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829130 Ave neighs/atom = 207.282 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405048308346, Press = 0.252808184187603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6573.9666 -6573.9666 -6704.9507 -6704.9507 253.39766 253.39766 180035.05 180035.05 82.888232 82.888232 28000 -6572.9652 -6572.9652 -6703.0495 -6703.0495 251.65686 251.65686 179757.52 179757.52 345.65629 345.65629 Loop time of 34.9805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.717 hours/ns, 28.587 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.32 | 34.32 | 34.32 | 0.0 | 98.11 Neigh | 0.24511 | 0.24511 | 0.24511 | 0.0 | 0.70 Comm | 0.093335 | 0.093335 | 0.093335 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.28139 | 0.28139 | 0.28139 | 0.0 | 0.80 Other | | 0.04028 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829854 ave 829854 max 829854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829854 Ave neighs/atom = 207.464 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402582542037, Press = 0.263664147969417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6572.9652 -6572.9652 -6703.0495 -6703.0495 251.65686 251.65686 179757.52 179757.52 345.65629 345.65629 29000 -6568.0439 -6568.0439 -6702.3418 -6702.3418 259.80835 259.80835 179870.9 179870.9 285.47064 285.47064 Loop time of 36.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.383 ns/day, 10.069 hours/ns, 27.587 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.379 | 35.379 | 35.379 | 0.0 | 97.60 Neigh | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.95 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 1.05 Other | | 0.0202 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826648 ave 826648 max 826648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826648 Ave neighs/atom = 206.662 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.417376161634, Press = -0.0732530943875985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6568.0439 -6568.0439 -6702.3418 -6702.3418 259.80835 259.80835 179870.9 179870.9 285.47064 285.47064 30000 -6573.4813 -6573.4813 -6703.6813 -6703.6813 251.8807 251.8807 179885.69 179885.69 225.9353 225.9353 Loop time of 40.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.749 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.619 | 39.619 | 39.619 | 0.0 | 98.05 Neigh | 0.31025 | 0.31025 | 0.31025 | 0.0 | 0.77 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28052 | 0.28052 | 0.28052 | 0.0 | 0.69 Other | | 0.02228 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827000 ave 827000 max 827000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827000 Ave neighs/atom = 206.75 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414952220702, Press = -0.288869025494634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6573.4813 -6573.4813 -6703.6813 -6703.6813 251.8807 251.8807 179885.69 179885.69 225.9353 225.9353 31000 -6573.7459 -6573.7459 -6704.0989 -6704.0989 252.17667 252.17667 180009.16 180009.16 111.67826 111.67826 Loop time of 41.2515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.459 hours/ns, 24.242 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.385 | 40.385 | 40.385 | 0.0 | 97.90 Neigh | 0.31145 | 0.31145 | 0.31145 | 0.0 | 0.76 Comm | 0.083965 | 0.083965 | 0.083965 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45037 | 0.45037 | 0.45037 | 0.0 | 1.09 Other | | 0.02022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827936 ave 827936 max 827936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827936 Ave neighs/atom = 206.984 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446241378214, Press = -0.420616168156142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6573.7459 -6573.7459 -6704.0989 -6704.0989 252.17667 252.17667 180009.16 180009.16 111.67826 111.67826 32000 -6570.13 -6570.13 -6699.6865 -6699.6865 250.63582 250.63582 180108.08 180108.08 79.846734 79.846734 Loop time of 39.0464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.846 hours/ns, 25.611 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.304 | 38.304 | 38.304 | 0.0 | 98.10 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.62 Comm | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3506 | 0.3506 | 0.3506 | 0.0 | 0.90 Other | | 0.02052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826850 ave 826850 max 826850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826850 Ave neighs/atom = 206.713 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433021435465, Press = -0.430801097616136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6570.13 -6570.13 -6699.6865 -6699.6865 250.63582 250.63582 180108.08 180108.08 79.846734 79.846734 33000 -6573.1329 -6573.1329 -6704.0878 -6704.0878 253.34129 253.34129 180156.74 180156.74 -12.076512 -12.076512 Loop time of 38.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.796 | 37.796 | 37.796 | 0.0 | 98.08 Neigh | 0.34255 | 0.34255 | 0.34255 | 0.0 | 0.89 Comm | 0.074227 | 0.074227 | 0.074227 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28104 | 0.28104 | 0.28104 | 0.0 | 0.73 Other | | 0.04034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827510 ave 827510 max 827510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827510 Ave neighs/atom = 206.877 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420025071684, Press = -0.44098206549338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6573.1329 -6573.1329 -6704.0878 -6704.0878 253.34129 253.34129 180156.74 180156.74 -12.076512 -12.076512 34000 -6572.5655 -6572.5655 -6702.3676 -6702.3676 251.11097 251.11097 180269.41 180269.41 -98.3756 -98.3756 Loop time of 39.5089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.975 hours/ns, 25.311 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.596 | 38.596 | 38.596 | 0.0 | 97.69 Neigh | 0.30799 | 0.30799 | 0.30799 | 0.0 | 0.78 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35997 | 0.35997 | 0.35997 | 0.0 | 0.91 Other | | 0.1005 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827088 ave 827088 max 827088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827088 Ave neighs/atom = 206.772 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.403098315327, Press = -0.45972860662299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6572.5655 -6572.5655 -6702.3676 -6702.3676 251.11097 251.11097 180269.41 180269.41 -98.3756 -98.3756 35000 -6572.9393 -6572.9393 -6704.7584 -6704.7584 255.01315 255.01315 180449.21 180449.21 -275.50955 -275.50955 Loop time of 45.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.551 hours/ns, 22.131 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.213 | 44.213 | 44.213 | 0.0 | 97.85 Neigh | 0.45601 | 0.45601 | 0.45601 | 0.0 | 1.01 Comm | 0.08457 | 0.08457 | 0.08457 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3306 | 0.3306 | 0.3306 | 0.0 | 0.73 Other | | 0.1005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826522 ave 826522 max 826522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826522 Ave neighs/atom = 206.631 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359690179545, Press = -0.419187153410222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6572.9393 -6572.9393 -6704.7584 -6704.7584 255.01315 255.01315 180449.21 180449.21 -275.50955 -275.50955 36000 -6575.7984 -6575.7984 -6704.4679 -6704.4679 248.91977 248.91977 180558.7 180558.7 -385.18782 -385.18782 Loop time of 46.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.837 hours/ns, 21.639 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.06 | 45.06 | 45.06 | 0.0 | 97.51 Neigh | 0.48849 | 0.48849 | 0.48849 | 0.0 | 1.06 Comm | 0.10493 | 0.10493 | 0.10493 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.49828 | 0.49828 | 0.49828 | 0.0 | 1.08 Other | | 0.06042 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826770 ave 826770 max 826770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826770 Ave neighs/atom = 206.692 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 180142.420410713 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0