# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.607352703809738*${_u_distance} variable latticeconst_converted equal 3.607352703809738*1 lattice fcc ${latticeconst_converted} lattice fcc 3.60735270380974 Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000805855 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_004 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46942.4573939622 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*1*${_u_distance}) variable V0_metal equal 46942.4573939622/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46942.4573939622*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46942.4573939622 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.887 -14008.887 -14139.743 -14139.743 253.15 253.15 46942.457 46942.457 2977.4133 2977.4133 1000 -13869.638 -13869.638 -14002.377 -14002.377 256.79358 256.79358 47284.559 47284.559 1865.9084 1865.9084 Loop time of 85.9264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.868 hours/ns, 11.638 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.515 | 85.515 | 85.515 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25096 | 0.25096 | 0.25096 | 0.0 | 0.29 Other | | 0.03099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13869.638 -13869.638 -14002.377 -14002.377 256.79358 256.79358 47284.559 47284.559 1865.9084 1865.9084 2000 -13877.721 -13877.721 -14002.924 -14002.924 242.21345 242.21345 47302.054 47302.054 1124.58 1124.58 Loop time of 101.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.197 hours/ns, 9.851 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.02 | 101.02 | 101.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.18 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25885 | 0.25885 | 0.25885 | 0.0 | 0.25 Other | | 0.04896 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52115e+06 ave 2.52115e+06 max 2.52115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2521152 Ave neighs/atom = 630.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13877.721 -13877.721 -14002.924 -14002.924 242.21345 242.21345 47302.054 47302.054 1124.58 1124.58 3000 -13876.067 -13876.067 -14008.727 -14008.727 256.63937 256.63937 47332.07 47332.07 78.895779 78.895779 Loop time of 103.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.759 hours/ns, 9.659 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29895 | 0.29895 | 0.29895 | 0.0 | 0.29 Other | | 0.04384 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52063e+06 ave 2.52063e+06 max 2.52063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520628 Ave neighs/atom = 630.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13876.067 -13876.067 -14008.727 -14008.727 256.63937 256.63937 47332.07 47332.07 78.895779 78.895779 4000 -13874.957 -13874.957 -14007.394 -14007.394 256.20849 256.20849 47347.033 47347.033 -282.90897 -282.90897 Loop time of 98.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.396 hours/ns, 10.139 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.149 | 98.149 | 98.149 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27938 | 0.27938 | 0.27938 | 0.0 | 0.28 Other | | 0.04405 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51823e+06 ave 2.51823e+06 max 2.51823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518228 Ave neighs/atom = 629.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13874.957 -13874.957 -14007.394 -14007.394 256.20849 256.20849 47347.033 47347.033 -282.90897 -282.90897 5000 -13877.993 -13877.993 -14008.814 -14008.814 253.0822 253.0822 47356.452 47356.452 -687.65209 -687.65209 Loop time of 89.9456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.985 hours/ns, 11.118 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.4 | 89.4 | 89.4 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18511 | 0.18511 | 0.18511 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29553 | 0.29553 | 0.29553 | 0.0 | 0.33 Other | | 0.06531 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51746e+06 ave 2.51746e+06 max 2.51746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517464 Ave neighs/atom = 629.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418609649484, Press = -142.274472304598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13877.993 -13877.993 -14008.814 -14008.814 253.0822 253.0822 47356.452 47356.452 -687.65209 -687.65209 6000 -13873.077 -13873.077 -14004.539 -14004.539 254.32347 254.32347 47391.078 47391.078 -1389.9528 -1389.9528 Loop time of 95.0216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.395 hours/ns, 10.524 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.535 | 94.535 | 94.535 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29713 | 0.29713 | 0.29713 | 0.0 | 0.31 Other | | 0.05141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51793e+06 ave 2.51793e+06 max 2.51793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517932 Ave neighs/atom = 629.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934650391375, Press = -16.2313485757603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13873.077 -13873.077 -14004.539 -14004.539 254.32347 254.32347 47391.078 47391.078 -1389.9528 -1389.9528 7000 -13878.583 -13878.583 -14009.905 -14009.905 254.05109 254.05109 47406.876 47406.876 -2193.7387 -2193.7387 Loop time of 95.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.874 | 94.874 | 94.874 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.32839 | 0.32839 | 0.32839 | 0.0 | 0.34 Other | | 0.03077 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51678e+06 ave 2.51678e+06 max 2.51678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516782 Ave neighs/atom = 629.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.047523303483, Press = -1.05544125301692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13878.583 -13878.583 -14009.905 -14009.905 254.05109 254.05109 47406.876 47406.876 -2193.7387 -2193.7387 8000 -13871.811 -13871.811 -14006.061 -14006.061 259.71606 259.71606 47387.544 47387.544 -1331.2397 -1331.2397 Loop time of 93.0622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.851 hours/ns, 10.746 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.578 | 92.578 | 92.578 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 0.27 Other | | 0.04677 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51504e+06 ave 2.51504e+06 max 2.51504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515036 Ave neighs/atom = 628.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174968667793, Press = 7.60950247487531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13871.811 -13871.811 -14006.061 -14006.061 259.71606 259.71606 47387.544 47387.544 -1331.2397 -1331.2397 9000 -13878.88 -13878.88 -14006.899 -14006.899 247.66288 247.66288 47346.504 47346.504 -348.37535 -348.37535 Loop time of 85.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.855 hours/ns, 11.644 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.467 | 85.467 | 85.467 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 0.30 Other | | 0.03943 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51686e+06 ave 2.51686e+06 max 2.51686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516864 Ave neighs/atom = 629.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234255048498, Press = 3.23169603217689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13878.88 -13878.88 -14006.899 -14006.899 247.66288 247.66288 47346.504 47346.504 -348.37535 -348.37535 10000 -13877.239 -13877.239 -14007.431 -14007.431 251.86655 251.86655 47330.82 47330.82 126.31374 126.31374 Loop time of 95.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.509 hours/ns, 10.479 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.928 | 94.928 | 94.928 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30449 | 0.30449 | 0.30449 | 0.0 | 0.32 Other | | 0.03119 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5184e+06 ave 2.5184e+06 max 2.5184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518396 Ave neighs/atom = 629.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124529611872, Press = 1.4589914362473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13877.239 -13877.239 -14007.431 -14007.431 251.86655 251.86655 47330.82 47330.82 126.31374 126.31374 11000 -13875.464 -13875.464 -14005.69 -14005.69 251.93074 251.93074 47329.717 47329.717 290.04538 290.04538 Loop time of 81.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.636 hours/ns, 12.271 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.028 | 81.028 | 81.028 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.28399 | 0.28399 | 0.28399 | 0.0 | 0.35 Other | | 0.03094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51882e+06 ave 2.51882e+06 max 2.51882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518816 Ave neighs/atom = 629.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814553102469, Press = 2.41196836174119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13875.464 -13875.464 -14005.69 -14005.69 251.93074 251.93074 47329.717 47329.717 290.04538 290.04538 12000 -13877.658 -13877.658 -14005.56 -14005.56 247.43504 247.43504 47306.769 47306.769 928.26775 928.26775 Loop time of 87.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.245 hours/ns, 11.457 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.778 | 86.778 | 86.778 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14155 | 0.14155 | 0.14155 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 0.32 Other | | 0.08009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51868e+06 ave 2.51868e+06 max 2.51868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518684 Ave neighs/atom = 629.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.775598601661, Press = 2.650297112265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13877.658 -13877.658 -14005.56 -14005.56 247.43504 247.43504 47306.769 47306.769 928.26775 928.26775 13000 -13876.381 -13876.381 -14008.072 -14008.072 254.76416 254.76416 47289.387 47289.387 1332.1271 1332.1271 Loop time of 91.9346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.537 hours/ns, 10.877 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.452 | 91.452 | 91.452 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27751 | 0.27751 | 0.27751 | 0.0 | 0.30 Other | | 0.03156 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51951e+06 ave 2.51951e+06 max 2.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519508 Ave neighs/atom = 629.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.807380644876, Press = 0.821731702184757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13876.381 -13876.381 -14008.072 -14008.072 254.76416 254.76416 47289.387 47289.387 1332.1271 1332.1271 14000 -13876.998 -13876.998 -14008.223 -14008.223 253.8632 253.8632 47279.731 47279.731 1585.4881 1585.4881 Loop time of 89.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.822 hours/ns, 11.191 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.869 | 88.869 | 88.869 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32033 | 0.32033 | 0.32033 | 0.0 | 0.36 Other | | 0.03065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52004e+06 ave 2.52004e+06 max 2.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520044 Ave neighs/atom = 630.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.738484515047, Press = -1.25676611715812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13876.998 -13876.998 -14008.223 -14008.223 253.8632 253.8632 47279.731 47279.731 1585.4881 1585.4881 15000 -13876.484 -13876.484 -14007.019 -14007.019 252.52999 252.52999 47294.922 47294.922 1229.5918 1229.5918 Loop time of 92.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.680 hours/ns, 10.817 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.86 | 91.86 | 91.86 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22811 | 0.22811 | 0.22811 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31619 | 0.31619 | 0.31619 | 0.0 | 0.34 Other | | 0.04373 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52062e+06 ave 2.52062e+06 max 2.52062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520622 Ave neighs/atom = 630.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.737310917237, Press = -2.74168885482464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13876.484 -13876.484 -14007.019 -14007.019 252.52999 252.52999 47294.922 47294.922 1229.5918 1229.5918 16000 -13875.464 -13875.464 -14004.322 -14004.322 249.28454 249.28454 47316.712 47316.712 710.9399 710.9399 Loop time of 95.0632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.406 hours/ns, 10.519 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.616 | 94.616 | 94.616 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25095 | 0.25095 | 0.25095 | 0.0 | 0.26 Other | | 0.03073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.52041e+06 ave 2.52041e+06 max 2.52041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520406 Ave neighs/atom = 630.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.760475048022, Press = -2.96391469338268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13875.464 -13875.464 -14004.322 -14004.322 249.28454 249.28454 47316.712 47316.712 710.9399 710.9399 17000 -13877.37 -13877.37 -14007.817 -14007.817 252.35739 252.35739 47338.35 47338.35 -81.827873 -81.827873 Loop time of 84.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.443 hours/ns, 11.849 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.915 | 83.915 | 83.915 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27964 | 0.27964 | 0.27964 | 0.0 | 0.33 Other | | 0.03321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51977e+06 ave 2.51977e+06 max 2.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519768 Ave neighs/atom = 629.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.717007586265, Press = -3.19648010280238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13877.37 -13877.37 -14007.817 -14007.817 252.35739 252.35739 47338.35 47338.35 -81.827873 -81.827873 18000 -13876.283 -13876.283 -14007.091 -14007.091 253.05693 253.05693 47357.526 47357.526 -589.45501 -589.45501 Loop time of 85.3052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.696 hours/ns, 11.723 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.839 | 84.839 | 84.839 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30055 | 0.30055 | 0.30055 | 0.0 | 0.35 Other | | 0.03976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51788e+06 ave 2.51788e+06 max 2.51788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517882 Ave neighs/atom = 629.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.613361977048, Press = -2.47887256476267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13876.283 -13876.283 -14007.091 -14007.091 253.05693 253.05693 47357.526 47357.526 -589.45501 -589.45501 19000 -13875.718 -13875.718 -14007.33 -14007.33 254.6117 254.6117 47371.418 47371.418 -987.83001 -987.83001 Loop time of 112.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.120 hours/ns, 8.926 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.48 | 111.48 | 111.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 0.34 Other | | 0.04888 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51756e+06 ave 2.51756e+06 max 2.51756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517562 Ave neighs/atom = 629.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.687978751992, Press = -1.87773354548734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13875.718 -13875.718 -14007.33 -14007.33 254.6117 254.6117 47371.418 47371.418 -987.83001 -987.83001 20000 -13872.349 -13872.349 -14005.092 -14005.092 256.80005 256.80005 47382.611 47382.611 -1150.627 -1150.627 Loop time of 86.267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.963 hours/ns, 11.592 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.792 | 85.792 | 85.792 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12359 | 0.12359 | 0.12359 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25943 | 0.25943 | 0.25943 | 0.0 | 0.30 Other | | 0.0918 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51731e+06 ave 2.51731e+06 max 2.51731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517308 Ave neighs/atom = 629.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.774861614592, Press = -0.357070565117337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13872.349 -13872.349 -14005.092 -14005.092 256.80005 256.80005 47382.611 47382.611 -1150.627 -1150.627 21000 -13876.822 -13876.822 -14005.434 -14005.434 248.80791 248.80791 47364.957 47364.957 -743.81085 -743.81085 Loop time of 82.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.983 hours/ns, 12.086 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.258 | 82.258 | 82.258 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30726 | 0.30726 | 0.30726 | 0.0 | 0.37 Other | | 0.04397 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51656e+06 ave 2.51656e+06 max 2.51656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516560 Ave neighs/atom = 629.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885896983516, Press = 0.33923828161173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13876.822 -13876.822 -14005.434 -14005.434 248.80791 248.80791 47364.957 47364.957 -743.81085 -743.81085 22000 -13870.432 -13870.432 -14003.153 -14003.153 256.75644 256.75644 47377.271 47377.271 -867.65641 -867.65641 Loop time of 87.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.368 hours/ns, 11.399 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.244 | 87.244 | 87.244 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33538 | 0.33538 | 0.33538 | 0.0 | 0.38 Other | | 0.0312 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51765e+06 ave 2.51765e+06 max 2.51765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517654 Ave neighs/atom = 629.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.939825613632, Press = 1.09508967179629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13870.432 -13870.432 -14003.153 -14003.153 256.75644 256.75644 47377.271 47377.271 -867.65641 -867.65641 23000 -13878.706 -13878.706 -14009.571 -14009.571 253.16705 253.16705 47361.465 47361.465 -873.75932 -873.75932 Loop time of 93.2467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.902 hours/ns, 10.724 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.695 | 92.695 | 92.695 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32688 | 0.32688 | 0.32688 | 0.0 | 0.35 Other | | 0.03078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51742e+06 ave 2.51742e+06 max 2.51742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517420 Ave neighs/atom = 629.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032915534541, Press = 2.92435398881256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13878.706 -13878.706 -14009.571 -14009.571 253.16705 253.16705 47361.465 47361.465 -873.75932 -873.75932 24000 -13876.386 -13876.386 -14006.87 -14006.87 252.42944 252.42944 47320.794 47320.794 489.1221 489.1221 Loop time of 93.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.079 hours/ns, 10.651 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.424 | 93.424 | 93.424 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.29604 | 0.29604 | 0.29604 | 0.0 | 0.32 Other | | 0.04936 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51716e+06 ave 2.51716e+06 max 2.51716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517162 Ave neighs/atom = 629.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030206709767, Press = 2.90916943037798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13876.386 -13876.386 -14006.87 -14006.87 252.42944 252.42944 47320.794 47320.794 489.1221 489.1221 25000 -13876.926 -13876.926 -14005.244 -14005.244 248.23945 248.23945 47314.931 47314.931 713.8426 713.8426 Loop time of 91.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.416 hours/ns, 10.929 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.058 | 91.058 | 91.058 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.28156 | 0.28156 | 0.28156 | 0.0 | 0.31 Other | | 0.0424 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51887e+06 ave 2.51887e+06 max 2.51887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518874 Ave neighs/atom = 629.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957550329256, Press = 1.05067459201991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.926 -13876.926 -14005.244 -14005.244 248.23945 248.23945 47314.931 47314.931 713.8426 713.8426 26000 -13874.786 -13874.786 -14006.754 -14006.754 255.30112 255.30112 47318.257 47318.257 592.08403 592.08403 Loop time of 89.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.969 hours/ns, 11.125 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.398 | 89.398 | 89.398 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 0.34 Other | | 0.03141 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51957e+06 ave 2.51957e+06 max 2.51957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519570 Ave neighs/atom = 629.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.924115847448, Press = 0.333499265340371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13874.786 -13874.786 -14006.754 -14006.754 255.30112 255.30112 47318.257 47318.257 592.08403 592.08403 27000 -13880.8 -13880.8 -14008.605 -14008.605 247.24859 247.24859 47303.474 47303.474 810.27226 810.27226 Loop time of 90.2913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.081 hours/ns, 11.075 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.818 | 89.818 | 89.818 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30139 | 0.30139 | 0.30139 | 0.0 | 0.33 Other | | 0.03065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51949e+06 ave 2.51949e+06 max 2.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519486 Ave neighs/atom = 629.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891571946831, Press = -0.0101082752552455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13880.8 -13880.8 -14008.605 -14008.605 247.24859 247.24859 47303.474 47303.474 810.27226 810.27226 28000 -13873.577 -13873.577 -14003.315 -14003.315 250.98729 250.98729 47316.757 47316.757 816.05396 816.05396 Loop time of 94.7992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.333 hours/ns, 10.549 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.317 | 94.317 | 94.317 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.30 Other | | 0.06029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51973e+06 ave 2.51973e+06 max 2.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519728 Ave neighs/atom = 629.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879401981094, Press = -0.829901795268392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.577 -13873.577 -14003.315 -14003.315 250.98729 250.98729 47316.757 47316.757 816.05396 816.05396 29000 -13875.298 -13875.298 -14005.654 -14005.654 252.18131 252.18131 47318.916 47318.916 612.10187 612.10187 Loop time of 87.5572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.321 hours/ns, 11.421 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.084 | 87.084 | 87.084 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26078 | 0.26078 | 0.26078 | 0.0 | 0.30 Other | | 0.07202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51978e+06 ave 2.51978e+06 max 2.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519780 Ave neighs/atom = 629.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916493264402, Press = -1.9917718320059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13875.298 -13875.298 -14005.654 -14005.654 252.18131 252.18131 47318.916 47318.916 612.10187 612.10187 30000 -13875.449 -13875.449 -14003.513 -14003.513 247.74867 247.74867 47351.003 47351.003 -228.05647 -228.05647 Loop time of 80.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.423 hours/ns, 12.388 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.262 | 80.262 | 80.262 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26047 | 0.26047 | 0.26047 | 0.0 | 0.32 Other | | 0.05705 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51926e+06 ave 2.51926e+06 max 2.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519264 Ave neighs/atom = 629.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.935021688258, Press = -1.98705144556528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13875.449 -13875.449 -14003.513 -14003.513 247.74867 247.74867 47351.003 47351.003 -228.05647 -228.05647 31000 -13877.309 -13877.309 -14007.13 -14007.13 251.14683 251.14683 47366.886 47366.886 -875.89706 -875.89706 Loop time of 78.4826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.029 | 78.029 | 78.029 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30787 | 0.30787 | 0.30787 | 0.0 | 0.39 Other | | 0.03166 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51818e+06 ave 2.51818e+06 max 2.51818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518184 Ave neighs/atom = 629.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960731023422, Press = -1.2140613198779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13877.309 -13877.309 -14007.13 -14007.13 251.14683 251.14683 47366.886 47366.886 -875.89706 -875.89706 32000 -13875.012 -13875.012 -14006.589 -14006.589 254.54411 254.54411 47374.93 47374.93 -1063.1667 -1063.1667 Loop time of 81.888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.747 hours/ns, 12.212 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.447 | 81.447 | 81.447 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 0.32 Other | | 0.06461 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51705e+06 ave 2.51705e+06 max 2.51705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517050 Ave neighs/atom = 629.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.952385007284, Press = -0.486389836007003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13875.012 -13875.012 -14006.589 -14006.589 254.54411 254.54411 47374.93 47374.93 -1063.1667 -1063.1667 33000 -13878.119 -13878.119 -14007.784 -14007.784 250.84466 250.84466 47357.619 47357.619 -656.30004 -656.30004 Loop time of 77.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.572 hours/ns, 12.877 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.216 | 77.216 | 77.216 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27689 | 0.27689 | 0.27689 | 0.0 | 0.36 Other | | 0.03113 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.51714e+06 ave 2.51714e+06 max 2.51714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517140 Ave neighs/atom = 629.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47336.7154422725 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0