# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000573874 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160187.03 160187.03 2158.978 2158.978 1000 -36365.517 -36365.517 -36700.882 -36700.882 324.35275 324.35275 160700.01 160700.01 297.69675 297.69675 Loop time of 80.3697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.075 ns/day, 22.325 hours/ns, 12.442 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.465 | 79.465 | 79.465 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.67212 | 0.67212 | 0.67212 | 0.0 | 0.84 Other | | 0.1269 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36365.517 -36365.517 -36700.882 -36700.882 324.35275 324.35275 160700.01 160700.01 297.69675 297.69675 2000 -36399.452 -36399.452 -36705.375 -36705.375 295.87674 295.87674 160748.2 160748.2 -214.85956 -214.85956 Loop time of 87.2024 on 1 procs for 1000 steps with 8000 atoms Performance: 0.991 ns/day, 24.223 hours/ns, 11.468 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.47 | 86.47 | 86.47 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.13 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.54149 | 0.54149 | 0.54149 | 0.0 | 0.62 Other | | 0.07661 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 34.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36399.452 -36399.452 -36705.375 -36705.375 295.87674 295.87674 160748.2 160748.2 -214.85956 -214.85956 3000 -36385.607 -36385.607 -36718.701 -36718.701 322.15603 322.15603 160787.58 160787.58 -309.2905 -309.2905 Loop time of 87.1978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.991 ns/day, 24.222 hours/ns, 11.468 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.343 | 86.343 | 86.343 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075244 | 0.075244 | 0.075244 | 0.0 | 0.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.70278 | 0.70278 | 0.70278 | 0.0 | 0.81 Other | | 0.07699 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275022 ave 275022 max 275022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275022 Ave neighs/atom = 34.3777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36385.607 -36385.607 -36718.701 -36718.701 322.15603 322.15603 160787.58 160787.58 -309.2905 -309.2905 4000 -36390.833 -36390.833 -36710.024 -36710.024 308.70965 308.70965 160859.77 160859.77 -805.08669 -805.08669 Loop time of 87.0098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.993 ns/day, 24.169 hours/ns, 11.493 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.161 | 86.161 | 86.161 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0952 | 0.0952 | 0.0952 | 0.0 | 0.11 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.67696 | 0.67696 | 0.67696 | 0.0 | 0.78 Other | | 0.07659 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274588 ave 274588 max 274588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274588 Ave neighs/atom = 34.3235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36390.833 -36390.833 -36710.024 -36710.024 308.70965 308.70965 160859.77 160859.77 -805.08669 -805.08669 5000 -36390.905 -36390.905 -36707.07 -36707.07 305.78274 305.78274 160708.04 160708.04 281.97557 281.97557 Loop time of 89.7947 on 1 procs for 1000 steps with 8000 atoms Performance: 0.962 ns/day, 24.943 hours/ns, 11.137 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.911 | 88.911 | 88.911 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.71273 | 0.71273 | 0.71273 | 0.0 | 0.79 Other | | 0.05636 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274714 ave 274714 max 274714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274714 Ave neighs/atom = 34.3392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882820826217, Press = -610.619258181403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36390.905 -36390.905 -36707.07 -36707.07 305.78274 305.78274 160708.04 160708.04 281.97557 281.97557 6000 -36383.508 -36383.508 -36722.443 -36722.443 327.80562 327.80562 160647.78 160647.78 758.05152 758.05152 Loop time of 87.5326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.315 hours/ns, 11.424 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.559 | 86.559 | 86.559 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75168 | 0.75168 | 0.75168 | 0.0 | 0.86 Other | | 0.0365 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274554 ave 274554 max 274554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274554 Ave neighs/atom = 34.3192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810902740433, Press = -29.6217030409208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36383.508 -36383.508 -36722.443 -36722.443 327.80562 327.80562 160647.78 160647.78 758.05152 758.05152 7000 -36393.075 -36393.075 -36708.906 -36708.906 305.46045 305.46045 160734.52 160734.52 -39.401753 -39.401753 Loop time of 85.8688 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.852 hours/ns, 11.646 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.928 | 84.928 | 84.928 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.18 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.72905 | 0.72905 | 0.72905 | 0.0 | 0.85 Other | | 0.05678 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274312 ave 274312 max 274312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274312 Ave neighs/atom = 34.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.962233176732, Press = -13.2170730189683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36393.075 -36393.075 -36708.906 -36708.906 305.46045 305.46045 160734.52 160734.52 -39.401753 -39.401753 8000 -36383.778 -36383.778 -36706.797 -36706.797 312.41163 312.41163 160793.91 160793.91 -348.4967 -348.4967 Loop time of 85.6532 on 1 procs for 1000 steps with 8000 atoms Performance: 1.009 ns/day, 23.793 hours/ns, 11.675 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.893 | 84.893 | 84.893 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094766 | 0.094766 | 0.094766 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58856 | 0.58856 | 0.58856 | 0.0 | 0.69 Other | | 0.07672 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 34.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.974293051035, Press = -9.525497321266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36383.778 -36383.778 -36706.797 -36706.797 312.41163 312.41163 160793.91 160793.91 -348.4967 -348.4967 9000 -36392.121 -36392.121 -36710.675 -36710.675 308.09359 308.09359 160763.42 160763.42 -143.77145 -143.77145 Loop time of 84.9871 on 1 procs for 1000 steps with 8000 atoms Performance: 1.017 ns/day, 23.608 hours/ns, 11.766 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.176 | 84.176 | 84.176 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075102 | 0.075102 | 0.075102 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.67961 | 0.67961 | 0.67961 | 0.0 | 0.80 Other | | 0.05665 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274802 ave 274802 max 274802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274802 Ave neighs/atom = 34.3503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.01953851578, Press = -6.73328625582282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36392.121 -36392.121 -36710.675 -36710.675 308.09359 308.09359 160763.42 160763.42 -143.77145 -143.77145 10000 -36389.666 -36389.666 -36720.199 -36720.199 319.6795 319.6795 160811.13 160811.13 -418.28068 -418.28068 Loop time of 82.6129 on 1 procs for 1000 steps with 8000 atoms Performance: 1.046 ns/day, 22.948 hours/ns, 12.105 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.941 | 81.941 | 81.941 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095288 | 0.095288 | 0.095288 | 0.0 | 0.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.52022 | 0.52022 | 0.52022 | 0.0 | 0.63 Other | | 0.0568 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274628 ave 274628 max 274628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274628 Ave neighs/atom = 34.3285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.111903851577, Press = -7.99299531977792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36389.666 -36389.666 -36720.199 -36720.199 319.6795 319.6795 160811.13 160811.13 -418.28068 -418.28068 11000 -36392.167 -36392.167 -36715.393 -36715.393 312.61224 312.61224 160658.65 160658.65 540.61516 540.61516 Loop time of 76.5217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.256 hours/ns, 13.068 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.753 | 75.753 | 75.753 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076548 | 0.076548 | 0.076548 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63384 | 0.63384 | 0.63384 | 0.0 | 0.83 Other | | 0.05843 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274454 ave 274454 max 274454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274454 Ave neighs/atom = 34.3068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939744390404, Press = -7.92274952015363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36392.167 -36392.167 -36715.393 -36715.393 312.61224 312.61224 160658.65 160658.65 540.61516 540.61516 12000 -36396.878 -36396.878 -36713.835 -36713.835 306.5488 306.5488 160592.54 160592.54 886.31386 886.31386 Loop time of 79.8574 on 1 procs for 1000 steps with 8000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.96 | 78.96 | 78.96 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076543 | 0.076543 | 0.076543 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.75309 | 0.75309 | 0.75309 | 0.0 | 0.94 Other | | 0.06788 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274622 ave 274622 max 274622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274622 Ave neighs/atom = 34.3278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.986199148001, Press = -3.95473968259236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36396.878 -36396.878 -36713.835 -36713.835 306.5488 306.5488 160592.54 160592.54 886.31386 886.31386 13000 -36388.968 -36388.968 -36702.7 -36702.7 303.42967 303.42967 160730.23 160730.23 42.421492 42.421492 Loop time of 76.8702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.124 ns/day, 21.353 hours/ns, 13.009 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.126 | 76.126 | 76.126 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096307 | 0.096307 | 0.096307 | 0.0 | 0.13 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.57148 | 0.57148 | 0.57148 | 0.0 | 0.74 Other | | 0.07671 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274864 ave 274864 max 274864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274864 Ave neighs/atom = 34.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900067134209, Press = -2.71225984674434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36388.968 -36388.968 -36702.7 -36702.7 303.42967 303.42967 160730.23 160730.23 42.421492 42.421492 14000 -36384.126 -36384.126 -36716.055 -36716.055 321.02927 321.02927 160751.95 160751.95 -61.30096 -61.30096 Loop time of 79.9439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.081 ns/day, 22.207 hours/ns, 12.509 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.219 | 79.219 | 79.219 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09668 | 0.09668 | 0.09668 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55124 | 0.55124 | 0.55124 | 0.0 | 0.69 Other | | 0.07705 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274974 ave 274974 max 274974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274974 Ave neighs/atom = 34.3717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858560650909, Press = -3.11330991341795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36384.126 -36384.126 -36716.055 -36716.055 321.02927 321.02927 160751.95 160751.95 -61.30096 -61.30096 15000 -36389.608 -36389.608 -36707.646 -36707.646 307.5943 307.5943 160814 160814 -492.6103 -492.6103 Loop time of 78.6838 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.857 hours/ns, 12.709 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.87 | 77.87 | 77.87 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095602 | 0.095602 | 0.095602 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66119 | 0.66119 | 0.66119 | 0.0 | 0.84 Other | | 0.0572 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274536 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 34.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.993668858447, Press = -2.90042789543195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36389.608 -36389.608 -36707.646 -36707.646 307.5943 307.5943 160814 160814 -492.6103 -492.6103 16000 -36383.371 -36383.371 -36711.525 -36711.525 317.37835 317.37835 160806.21 160806.21 -337.36605 -337.36605 Loop time of 76.7077 on 1 procs for 1000 steps with 8000 atoms Performance: 1.126 ns/day, 21.308 hours/ns, 13.036 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.881 | 75.881 | 75.881 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096599 | 0.096599 | 0.096599 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64168 | 0.64168 | 0.64168 | 0.0 | 0.84 Other | | 0.08817 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274608 ave 274608 max 274608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274608 Ave neighs/atom = 34.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.071222235245, Press = -3.12787953093764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36383.371 -36383.371 -36711.525 -36711.525 317.37835 317.37835 160806.21 160806.21 -337.36605 -337.36605 17000 -36395.351 -36395.351 -36711.832 -36711.832 306.08922 306.08922 160680.67 160680.67 382.0969 382.0969 Loop time of 75.3965 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.263 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.623 | 74.623 | 74.623 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096208 | 0.096208 | 0.096208 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60241 | 0.60241 | 0.60241 | 0.0 | 0.80 Other | | 0.07487 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274464 ave 274464 max 274464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274464 Ave neighs/atom = 34.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.145387005576, Press = -3.99260457077497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36395.351 -36395.351 -36711.832 -36711.832 306.08922 306.08922 160680.67 160680.67 382.0969 382.0969 18000 -36388.065 -36388.065 -36714.827 -36714.827 316.03273 316.03273 160616.34 160616.34 836.10326 836.10326 Loop time of 75.6995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.141 ns/day, 21.028 hours/ns, 13.210 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.008 | 75.008 | 75.008 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076866 | 0.076866 | 0.076866 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53647 | 0.53647 | 0.53647 | 0.0 | 0.71 Other | | 0.07814 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274766 ave 274766 max 274766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274766 Ave neighs/atom = 34.3458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.140354904639, Press = -2.66354741610576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36388.065 -36388.065 -36714.827 -36714.827 316.03273 316.03273 160616.34 160616.34 836.10326 836.10326 19000 -36390.833 -36390.833 -36713.682 -36713.682 312.24771 312.24771 160689.79 160689.79 306.61856 306.61856 Loop time of 71.9736 on 1 procs for 1000 steps with 8000 atoms Performance: 1.200 ns/day, 19.993 hours/ns, 13.894 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.131 | 71.131 | 71.131 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15629 | 0.15629 | 0.15629 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62747 | 0.62747 | 0.62747 | 0.0 | 0.87 Other | | 0.05873 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274718 ave 274718 max 274718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274718 Ave neighs/atom = 34.3398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.194342474302, Press = -0.839409658220363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36390.833 -36390.833 -36713.682 -36713.682 312.24771 312.24771 160689.79 160689.79 306.61856 306.61856 20000 -36393.965 -36393.965 -36711.199 -36711.199 306.81672 306.81672 160736.53 160736.53 0.76915058 0.76915058 Loop time of 85.609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.009 ns/day, 23.780 hours/ns, 11.681 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.86 | 84.86 | 84.86 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13346 | 0.13346 | 0.13346 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53809 | 0.53809 | 0.53809 | 0.0 | 0.63 Other | | 0.07702 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274718 ave 274718 max 274718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274718 Ave neighs/atom = 34.3398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231680978034, Press = -1.04325239427517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36393.965 -36393.965 -36711.199 -36711.199 306.81672 306.81672 160736.53 160736.53 0.76915058 0.76915058 21000 -36385.302 -36385.302 -36710.832 -36710.832 314.84024 314.84024 160858.02 160858.02 -729.10735 -729.10735 Loop time of 91.2131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.947 ns/day, 25.337 hours/ns, 10.963 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.36 | 90.36 | 90.36 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.6685 | 0.6685 | 0.6685 | 0.0 | 0.73 Other | | 0.05598 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 34.3345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262047377402, Press = -1.91421048014211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36385.302 -36385.302 -36710.832 -36710.832 314.84024 314.84024 160858.02 160858.02 -729.10735 -729.10735 22000 -36387.194 -36387.194 -36715.567 -36715.567 317.59006 317.59006 160865.26 160865.26 -790.12845 -790.12845 Loop time of 91.3438 on 1 procs for 1000 steps with 8000 atoms Performance: 0.946 ns/day, 25.373 hours/ns, 10.948 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.585 | 90.585 | 90.585 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 0.13 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.53719 | 0.53719 | 0.53719 | 0.0 | 0.59 Other | | 0.1062 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274590 ave 274590 max 274590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274590 Ave neighs/atom = 34.3237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.293673966648, Press = -2.86785771213318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36387.194 -36387.194 -36715.567 -36715.567 317.59006 317.59006 160865.26 160865.26 -790.12845 -790.12845 23000 -36384.519 -36384.519 -36715.607 -36715.607 320.21603 320.21603 160718.07 160718.07 231.15871 231.15871 Loop time of 87.5732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.326 hours/ns, 11.419 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.718 | 86.718 | 86.718 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.64757 | 0.64757 | 0.64757 | 0.0 | 0.74 Other | | 0.07623 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274334 ave 274334 max 274334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274334 Ave neighs/atom = 34.2918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.365309955653, Press = -2.67845701233193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36384.519 -36384.519 -36715.607 -36715.607 320.21603 320.21603 160718.07 160718.07 231.15871 231.15871 24000 -36388.367 -36388.367 -36707.332 -36707.332 308.49084 308.49084 160675.68 160675.68 414.73558 414.73558 Loop time of 86.4284 on 1 procs for 1000 steps with 8000 atoms Performance: 1.000 ns/day, 24.008 hours/ns, 11.570 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.514 | 85.514 | 85.514 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19553 | 0.19553 | 0.19553 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.6615 | 0.6615 | 0.6615 | 0.0 | 0.77 Other | | 0.05689 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274582 ave 274582 max 274582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274582 Ave neighs/atom = 34.3227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372526340115, Press = -1.48822957380255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36388.367 -36388.367 -36707.332 -36707.332 308.49084 308.49084 160675.68 160675.68 414.73558 414.73558 25000 -36400.854 -36400.854 -36719.098 -36719.098 307.79439 307.79439 160684.62 160684.62 359.81471 359.81471 Loop time of 87.5397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.317 hours/ns, 11.423 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.721 | 86.721 | 86.721 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095088 | 0.095088 | 0.095088 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64693 | 0.64693 | 0.64693 | 0.0 | 0.74 Other | | 0.07681 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274898 ave 274898 max 274898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274898 Ave neighs/atom = 34.3623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354389011074, Press = -1.26712118499166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36400.854 -36400.854 -36719.098 -36719.098 307.79439 307.79439 160684.62 160684.62 359.81471 359.81471 26000 -36383.831 -36383.831 -36710.52 -36710.52 315.96118 315.96118 160737.65 160737.65 78.014688 78.014688 Loop time of 87.4514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.292 hours/ns, 11.435 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.618 | 86.618 | 86.618 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094687 | 0.094687 | 0.094687 | 0.0 | 0.11 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.68189 | 0.68189 | 0.68189 | 0.0 | 0.78 Other | | 0.05668 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274510 ave 274510 max 274510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274510 Ave neighs/atom = 34.3137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294328379025, Press = -1.18744259187026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36383.831 -36383.831 -36710.52 -36710.52 315.96118 315.96118 160737.65 160737.65 78.014688 78.014688 27000 -36394.418 -36394.418 -36715.616 -36715.616 310.65077 310.65077 160784.24 160784.24 -298.14665 -298.14665 Loop time of 85.124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.015 ns/day, 23.646 hours/ns, 11.748 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.259 | 84.259 | 84.259 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075159 | 0.075159 | 0.075159 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68298 | 0.68298 | 0.68298 | 0.0 | 0.80 Other | | 0.1065 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274618 ave 274618 max 274618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274618 Ave neighs/atom = 34.3272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.280094017202, Press = -1.22855197000709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36394.418 -36394.418 -36715.616 -36715.616 310.65077 310.65077 160784.24 160784.24 -298.14665 -298.14665 28000 -36384.549 -36384.549 -36711.314 -36711.314 316.03555 316.03555 160803.46 160803.46 -389.74305 -389.74305 Loop time of 85.6351 on 1 procs for 1000 steps with 8000 atoms Performance: 1.009 ns/day, 23.788 hours/ns, 11.677 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.778 | 84.778 | 84.778 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.6193 | 0.6193 | 0.6193 | 0.0 | 0.72 Other | | 0.123 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274640 ave 274640 max 274640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274640 Ave neighs/atom = 34.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.274235336495, Press = -1.54336816932569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36384.549 -36384.549 -36711.314 -36711.314 316.03555 316.03555 160803.46 160803.46 -389.74305 -389.74305 29000 -36392.014 -36392.014 -36719.054 -36719.054 316.30089 316.30089 160744.23 160744.23 14.554126 14.554126 Loop time of 78.3778 on 1 procs for 1000 steps with 8000 atoms Performance: 1.102 ns/day, 21.772 hours/ns, 12.759 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.513 | 77.513 | 77.513 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096195 | 0.096195 | 0.096195 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.68875 | 0.68875 | 0.68875 | 0.0 | 0.88 Other | | 0.08009 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274578 ave 274578 max 274578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274578 Ave neighs/atom = 34.3222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.252777182648, Press = -2.28125594009558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36392.014 -36392.014 -36719.054 -36719.054 316.30089 316.30089 160744.23 160744.23 14.554126 14.554126 30000 -36389.575 -36389.575 -36706.765 -36706.765 306.77359 306.77359 160617.26 160617.26 772.35572 772.35572 Loop time of 85.9652 on 1 procs for 1000 steps with 8000 atoms Performance: 1.005 ns/day, 23.879 hours/ns, 11.633 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.124 | 85.124 | 85.124 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71111 | 0.71111 | 0.71111 | 0.0 | 0.83 Other | | 0.05618 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274448 ave 274448 max 274448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274448 Ave neighs/atom = 34.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212280052696, Press = -2.02646301734218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36389.575 -36389.575 -36706.765 -36706.765 306.77359 306.77359 160617.26 160617.26 772.35572 772.35572 31000 -36389.207 -36389.207 -36718.195 -36718.195 318.18418 318.18418 160604 160604 964.50204 964.50204 Loop time of 94.9991 on 1 procs for 1000 steps with 8000 atoms Performance: 0.909 ns/day, 26.389 hours/ns, 10.526 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.21 | 94.21 | 94.21 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053915 | 0.053915 | 0.053915 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63932 | 0.63932 | 0.63932 | 0.0 | 0.67 Other | | 0.0961 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274962 ave 274962 max 274962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274962 Ave neighs/atom = 34.3702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146805721104, Press = -0.652711178904931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36389.207 -36389.207 -36718.195 -36718.195 318.18418 318.18418 160604 160604 964.50204 964.50204 32000 -36391.39 -36391.39 -36714.239 -36714.239 312.24788 312.24788 160708.53 160708.53 229.73436 229.73436 Loop time of 93.6682 on 1 procs for 1000 steps with 8000 atoms Performance: 0.922 ns/day, 26.019 hours/ns, 10.676 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.714 | 92.714 | 92.714 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.68986 | 0.68986 | 0.68986 | 0.0 | 0.74 Other | | 0.1284 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274750 ave 274750 max 274750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274750 Ave neighs/atom = 34.3438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.137893436869, Press = -0.883350960013158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36391.39 -36391.39 -36714.239 -36714.239 312.24788 312.24788 160708.53 160708.53 229.73436 229.73436 33000 -36380.711 -36380.711 -36705.19 -36705.19 313.82451 313.82451 160798.08 160798.08 -388.45219 -388.45219 Loop time of 95.4591 on 1 procs for 1000 steps with 8000 atoms Performance: 0.905 ns/day, 26.516 hours/ns, 10.476 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.477 | 94.477 | 94.477 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.73146 | 0.73146 | 0.73146 | 0.0 | 0.77 Other | | 0.07602 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274570 ave 274570 max 274570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274570 Ave neighs/atom = 34.3212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180597141216, Press = -0.721274799972594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36380.711 -36380.711 -36705.19 -36705.19 313.82451 313.82451 160798.08 160798.08 -388.45219 -388.45219 34000 -36389.956 -36389.956 -36717.441 -36717.441 316.73143 316.73143 160778.57 160778.57 -216.50098 -216.50098 Loop time of 96.3907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.896 ns/day, 26.775 hours/ns, 10.374 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.301 | 95.301 | 95.301 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.12 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.89812 | 0.89812 | 0.89812 | 0.0 | 0.93 Other | | 0.07674 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274836 ave 274836 max 274836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274836 Ave neighs/atom = 34.3545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191222640217, Press = -1.01700186770872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36389.956 -36389.956 -36717.441 -36717.441 316.73143 316.73143 160778.57 160778.57 -216.50098 -216.50098 35000 -36385.607 -36385.607 -36709.739 -36709.739 313.48809 313.48809 160814.01 160814.01 -474.09064 -474.09064 Loop time of 95.3447 on 1 procs for 1000 steps with 8000 atoms Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.117 | 94.117 | 94.117 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.97708 | 0.97708 | 0.97708 | 0.0 | 1.02 Other | | 0.136 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274580 ave 274580 max 274580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274580 Ave neighs/atom = 34.3225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223591728043, Press = -1.62387963450214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36385.607 -36385.607 -36709.739 -36709.739 313.48809 313.48809 160814.01 160814.01 -474.09064 -474.09064 36000 -36390.623 -36390.623 -36715.353 -36715.353 314.06679 314.06679 160694.56 160694.56 296.51325 296.51325 Loop time of 94.702 on 1 procs for 1000 steps with 8000 atoms Performance: 0.912 ns/day, 26.306 hours/ns, 10.559 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.867 | 93.867 | 93.867 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64947 | 0.64947 | 0.64947 | 0.0 | 0.69 Other | | 0.03596 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274620 ave 274620 max 274620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274620 Ave neighs/atom = 34.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.205752353439, Press = -1.97243710886896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36390.623 -36390.623 -36715.353 -36715.353 314.06679 314.06679 160694.56 160694.56 296.51325 296.51325 37000 -36395.401 -36395.401 -36719.268 -36719.268 313.23224 313.23224 160604.92 160604.92 955.51003 955.51003 Loop time of 96.4819 on 1 procs for 1000 steps with 8000 atoms Performance: 0.896 ns/day, 26.801 hours/ns, 10.365 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.447 | 95.447 | 95.447 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.74544 | 0.74544 | 0.74544 | 0.0 | 0.77 Other | | 0.07584 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274708 ave 274708 max 274708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274708 Ave neighs/atom = 34.3385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206225311199, Press = -1.09196353606695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36395.401 -36395.401 -36719.268 -36719.268 313.23224 313.23224 160604.92 160604.92 955.51003 955.51003 38000 -36389.457 -36389.457 -36711.643 -36711.643 311.60625 311.60625 160674.39 160674.39 455.25476 455.25476 Loop time of 92.9545 on 1 procs for 1000 steps with 8000 atoms Performance: 0.929 ns/day, 25.821 hours/ns, 10.758 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.017 | 92.017 | 92.017 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6278 | 0.6278 | 0.6278 | 0.0 | 0.68 Other | | 0.1346 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274500 ave 274500 max 274500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274500 Ave neighs/atom = 34.3125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187737645528, Press = -0.482972842023531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36389.457 -36389.457 -36711.643 -36711.643 311.60625 311.60625 160674.39 160674.39 455.25476 455.25476 39000 -36400.165 -36400.165 -36716.296 -36716.296 305.75061 305.75061 160752 160752 -139.76879 -139.76879 Loop time of 91.4056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.945 ns/day, 25.390 hours/ns, 10.940 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.585 | 90.585 | 90.585 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094887 | 0.094887 | 0.094887 | 0.0 | 0.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.66794 | 0.66794 | 0.66794 | 0.0 | 0.73 Other | | 0.05731 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274712 ave 274712 max 274712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274712 Ave neighs/atom = 34.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.128395115128, Press = -0.398795154946056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36400.165 -36400.165 -36716.296 -36716.296 305.75061 305.75061 160752 160752 -139.76879 -139.76879 40000 -36388.125 -36388.125 -36713.13 -36713.13 314.33263 314.33263 160800.08 160800.08 -413.29603 -413.29603 Loop time of 90.2603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.957 ns/day, 25.072 hours/ns, 11.079 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.481 | 89.481 | 89.481 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54865 | 0.54865 | 0.54865 | 0.0 | 0.61 Other | | 0.09635 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274754 ave 274754 max 274754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274754 Ave neighs/atom = 34.3443 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.1212260415, Press = -0.756945305070817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36388.125 -36388.125 -36713.13 -36713.13 314.33263 314.33263 160800.08 160800.08 -413.29603 -413.29603 41000 -36391.863 -36391.863 -36716.077 -36716.077 313.56729 313.56729 160768.94 160768.94 -165.20331 -165.20331 Loop time of 84.7048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.529 hours/ns, 11.806 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.938 | 83.938 | 83.938 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60496 | 0.60496 | 0.60496 | 0.0 | 0.71 Other | | 0.04731 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274614 ave 274614 max 274614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274614 Ave neighs/atom = 34.3267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.098310975615, Press = -0.946241074315644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36391.863 -36391.863 -36716.077 -36716.077 313.56729 313.56729 160768.94 160768.94 -165.20331 -165.20331 42000 -36387.195 -36387.195 -36714.128 -36714.128 316.19696 316.19696 160714.39 160714.39 197.08552 197.08552 Loop time of 82.4993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.047 ns/day, 22.916 hours/ns, 12.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.605 | 81.605 | 81.605 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.70338 | 0.70338 | 0.70338 | 0.0 | 0.85 Other | | 0.05676 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274608 ave 274608 max 274608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274608 Ave neighs/atom = 34.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096910076092, Press = -0.79106469938237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36387.195 -36387.195 -36714.128 -36714.128 316.19696 316.19696 160714.39 160714.39 197.08552 197.08552 43000 -36393.761 -36393.761 -36713.935 -36713.935 309.66025 309.66025 160658.91 160658.91 499.78161 499.78161 Loop time of 80.4522 on 1 procs for 1000 steps with 8000 atoms Performance: 1.074 ns/day, 22.348 hours/ns, 12.430 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.699 | 79.699 | 79.699 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56792 | 0.56792 | 0.56792 | 0.0 | 0.71 Other | | 0.05674 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274670 ave 274670 max 274670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274670 Ave neighs/atom = 34.3338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.063447485617, Press = -0.967135181977864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36393.761 -36393.761 -36713.935 -36713.935 309.66025 309.66025 160658.91 160658.91 499.78161 499.78161 44000 -36385.261 -36385.261 -36706.973 -36706.973 311.14719 311.14719 160659.29 160659.29 540.43804 540.43804 Loop time of 86.4811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.472 | 85.472 | 85.472 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.83912 | 0.83912 | 0.83912 | 0.0 | 0.97 Other | | 0.05607 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274872 ave 274872 max 274872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274872 Ave neighs/atom = 34.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052510121911, Press = -0.486780191255281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36385.261 -36385.261 -36706.973 -36706.973 311.14719 311.14719 160659.29 160659.29 540.43804 540.43804 45000 -36397.932 -36397.932 -36715.344 -36715.344 306.9893 306.9893 160757.28 160757.28 -198.28898 -198.28898 Loop time of 95.121 on 1 procs for 1000 steps with 8000 atoms Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.158 | 94.158 | 94.158 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.74322 | 0.74322 | 0.74322 | 0.0 | 0.78 Other | | 0.05593 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275006 ave 275006 max 275006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275006 Ave neighs/atom = 34.3757 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 160742.257909918 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0