# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.334010653197765*${_u_distance} variable latticeconst_converted equal 5.334010653197765*1 lattice bcc ${latticeconst_converted} lattice bcc 5.33401065319777 Lattice spacing in x,y,z = 5.33401 5.33401 5.33401 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000223875 secs variable mass_converted equal 39.0983*${_u_mass} variable mass_converted equal 39.0983*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * K mass 1 ${mass_converted} mass 1 39.0983 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 151761.509005975 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 151761.509005975*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 151761.509005975 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 19.0102 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1589.4868 -1589.4868 -1670.4019 -1670.4019 313.15 313.15 151761.51 151761.51 569.49125 569.49125 1000 -1486.7941 -1486.7941 -1572.6222 -1572.6222 332.16383 332.16383 162251.83 162251.83 9.4457638 9.4457638 Loop time of 35.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.835 hours/ns, 28.243 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 | 34.578 | 34.578 | 34.578 | 0.0 | 97.66 Neigh | 0.50078 | 0.50078 | 0.50078 | 0.0 | 1.41 Comm | 0.088645 | 0.088645 | 0.088645 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20629 | 0.20629 | 0.20629 | 0.0 | 0.58 Other | | 0.03309 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 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: 693896 ave 693896 max 693896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693896 Ave neighs/atom = 346.948 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1486.7941 -1486.7941 -1572.6222 -1572.6222 332.16383 332.16383 162251.83 162251.83 9.4457638 9.4457638 2000 -1503.0212 -1503.0212 -1581.7911 -1581.7911 304.84773 304.84773 160958.74 160958.74 49.694664 49.694664 Loop time of 33.552 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.804 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.808 | 32.808 | 32.808 | 0.0 | 97.78 Neigh | 0.38 | 0.38 | 0.38 | 0.0 | 1.13 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.49 Other | | 0.07307 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698348 ave 698348 max 698348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698348 Ave neighs/atom = 349.174 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1503.0212 -1503.0212 -1581.7911 -1581.7911 304.84773 304.84773 160958.74 160958.74 49.694664 49.694664 3000 -1500.1528 -1500.1528 -1580.2907 -1580.2907 310.14166 310.14166 161709.97 161709.97 -31.053491 -31.053491 Loop time of 35.3439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.445 ns/day, 9.818 hours/ns, 28.293 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.571 | 34.571 | 34.571 | 0.0 | 97.81 Neigh | 0.54741 | 0.54741 | 0.54741 | 0.0 | 1.55 Comm | 0.058715 | 0.058715 | 0.058715 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.44 Other | | 0.01303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695040 ave 695040 max 695040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695040 Ave neighs/atom = 347.52 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1500.1528 -1500.1528 -1580.2907 -1580.2907 310.14166 310.14166 161709.97 161709.97 -31.053491 -31.053491 4000 -1504.0089 -1504.0089 -1581.4892 -1581.4892 299.85685 299.85685 161399.64 161399.64 -25.997803 -25.997803 Loop time of 41.6357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.565 hours/ns, 24.018 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.754 | 40.754 | 40.754 | 0.0 | 97.88 Neigh | 0.50575 | 0.50575 | 0.50575 | 0.0 | 1.21 Comm | 0.087446 | 0.087446 | 0.087446 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23574 | 0.23574 | 0.23574 | 0.0 | 0.57 Other | | 0.05311 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694466 ave 694466 max 694466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694466 Ave neighs/atom = 347.233 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1504.0089 -1504.0089 -1581.4892 -1581.4892 299.85685 299.85685 161399.64 161399.64 -25.997803 -25.997803 5000 -1495.3991 -1495.3991 -1578.4056 -1578.4056 321.24363 321.24363 162408.98 162408.98 -96.790095 -96.790095 Loop time of 43.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.022 hours/ns, 23.106 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.275 | 42.275 | 42.275 | 0.0 | 97.68 Neigh | 0.63908 | 0.63908 | 0.63908 | 0.0 | 1.48 Comm | 0.12758 | 0.12758 | 0.12758 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18437 | 0.18437 | 0.18437 | 0.0 | 0.43 Other | | 0.05319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7718 ave 7718 max 7718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692492 ave 692492 max 692492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692492 Ave neighs/atom = 346.246 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.805251541819, Press = -75.3000941973104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1495.3991 -1495.3991 -1578.4056 -1578.4056 321.24363 321.24363 162408.98 162408.98 -96.790095 -96.790095 6000 -1500.274 -1500.274 -1580.7144 -1580.7144 311.31264 311.31264 161368.22 161368.22 2.9861716 2.9861716 Loop time of 40.2509 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.181 hours/ns, 24.844 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.366 | 39.366 | 39.366 | 0.0 | 97.80 Neigh | 0.55833 | 0.55833 | 0.55833 | 0.0 | 1.39 Comm | 0.067379 | 0.067379 | 0.067379 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24586 | 0.24586 | 0.24586 | 0.0 | 0.61 Other | | 0.01305 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696742 ave 696742 max 696742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696742 Ave neighs/atom = 348.371 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.676791470122, Press = -3.83607512089052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1500.274 -1500.274 -1580.7144 -1580.7144 311.31264 311.31264 161368.22 161368.22 2.9861716 2.9861716 7000 -1499.1557 -1499.1557 -1580.0224 -1580.0224 312.96274 312.96274 161812.73 161812.73 -47.221339 -47.221339 Loop time of 34.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.591 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.249 | 34.249 | 34.249 | 0.0 | 97.92 Neigh | 0.45324 | 0.45324 | 0.45324 | 0.0 | 1.30 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17715 | 0.17715 | 0.17715 | 0.0 | 0.51 Other | | 0.03288 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693506 ave 693506 max 693506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693506 Ave neighs/atom = 346.753 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198115670991, Press = -4.11490099084716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1499.1557 -1499.1557 -1580.0224 -1580.0224 312.96274 312.96274 161812.73 161812.73 -47.221339 -47.221339 8000 -1501.4566 -1501.4566 -1583.1913 -1583.1913 316.32199 316.32199 161040.81 161040.81 34.787096 34.787096 Loop time of 32.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.714 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.942 | 31.942 | 31.942 | 0.0 | 98.11 Neigh | 0.37399 | 0.37399 | 0.37399 | 0.0 | 1.15 Comm | 0.065974 | 0.065974 | 0.065974 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.50 Other | | 0.01289 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695542 ave 695542 max 695542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695542 Ave neighs/atom = 347.771 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.481896141619, Press = -2.81767018472041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1501.4566 -1501.4566 -1583.1913 -1583.1913 316.32199 316.32199 161040.81 161040.81 34.787096 34.787096 9000 -1503.2702 -1503.2702 -1582.4747 -1582.4747 306.52948 306.52948 160461.39 160461.39 111.67651 111.67651 Loop time of 35.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.736 hours/ns, 28.532 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.256 | 34.256 | 34.256 | 0.0 | 97.74 Neigh | 0.44306 | 0.44306 | 0.44306 | 0.0 | 1.26 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20841 | 0.20841 | 0.20841 | 0.0 | 0.59 Other | | 0.03314 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699186 ave 699186 max 699186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699186 Ave neighs/atom = 349.593 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238638237991, Press = -1.76413785594533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1503.2702 -1503.2702 -1582.4747 -1582.4747 306.52948 306.52948 160461.39 160461.39 111.67651 111.67651 10000 -1498.8336 -1498.8336 -1578.1629 -1578.1629 307.01262 307.01262 161914.21 161914.21 -50.51793 -50.51793 Loop time of 33.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.404 hours/ns, 29.537 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.12 | 33.12 | 33.12 | 0.0 | 97.83 Neigh | 0.38718 | 0.38718 | 0.38718 | 0.0 | 1.14 Comm | 0.047222 | 0.047222 | 0.047222 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26847 | 0.26847 | 0.26847 | 0.0 | 0.79 Other | | 0.0333 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692822 ave 692822 max 692822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692822 Ave neighs/atom = 346.411 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210208647829, Press = -3.92470232169425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1498.8336 -1498.8336 -1578.1629 -1578.1629 307.01262 307.01262 161914.21 161914.21 -50.51793 -50.51793 11000 -1501.7169 -1501.7169 -1580.6446 -1580.6446 305.45816 305.45816 162279.05 162279.05 -124.64052 -124.64052 Loop time of 36.7873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.219 hours/ns, 27.183 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.057 | 36.057 | 36.057 | 0.0 | 98.02 Neigh | 0.503 | 0.503 | 0.503 | 0.0 | 1.37 Comm | 0.046512 | 0.046512 | 0.046512 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.40 Other | | 0.03299 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691980 ave 691980 max 691980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691980 Ave neighs/atom = 345.99 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.368502307933, Press = -3.06555621312377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1501.7169 -1501.7169 -1580.6446 -1580.6446 305.45816 305.45816 162279.05 162279.05 -124.64052 -124.64052 12000 -1496.8298 -1496.8298 -1578.3402 -1578.3402 315.45371 315.45371 162269.31 162269.31 -78.441619 -78.441619 Loop time of 35.8937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.970 hours/ns, 27.860 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.14 | 35.14 | 35.14 | 0.0 | 97.90 Neigh | 0.44512 | 0.44512 | 0.44512 | 0.0 | 1.24 Comm | 0.0667 | 0.0667 | 0.0667 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22919 | 0.22919 | 0.22919 | 0.0 | 0.64 Other | | 0.01289 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694936 ave 694936 max 694936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694936 Ave neighs/atom = 347.468 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339908525561, Press = 0.583104663653914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1496.8298 -1496.8298 -1578.3402 -1578.3402 315.45371 315.45371 162269.31 162269.31 -78.441619 -78.441619 13000 -1500.0674 -1500.0674 -1581.2201 -1581.2201 314.06959 314.06959 160649.46 160649.46 112.00756 112.00756 Loop time of 34.0077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.447 hours/ns, 29.405 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.324 | 33.324 | 33.324 | 0.0 | 97.99 Neigh | 0.42293 | 0.42293 | 0.42293 | 0.0 | 1.24 Comm | 0.080103 | 0.080103 | 0.080103 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16742 | 0.16742 | 0.16742 | 0.0 | 0.49 Other | | 0.01303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699164 ave 699164 max 699164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699164 Ave neighs/atom = 349.582 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.3627406075, Press = -0.992315828983466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1500.0674 -1500.0674 -1581.2201 -1581.2201 314.06959 314.06959 160649.46 160649.46 112.00756 112.00756 14000 -1500.8465 -1500.8465 -1580.3031 -1580.3031 307.50519 307.50519 161088.56 161088.56 35.927552 35.927552 Loop time of 33.908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.548 ns/day, 9.419 hours/ns, 29.492 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.232 | 33.232 | 33.232 | 0.0 | 98.01 Neigh | 0.40596 | 0.40596 | 0.40596 | 0.0 | 1.20 Comm | 0.086641 | 0.086641 | 0.086641 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.44 Other | | 0.03303 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696810 ave 696810 max 696810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696810 Ave neighs/atom = 348.405 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339138299162, Press = -1.92695574644716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1500.8465 -1500.8465 -1580.3031 -1580.3031 307.50519 307.50519 161088.56 161088.56 35.927552 35.927552 15000 -1496.5079 -1496.5079 -1578.5977 -1578.5977 317.69599 317.69599 162290.43 162290.43 -85.89277 -85.89277 Loop time of 34.0018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.410 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.179 | 33.179 | 33.179 | 0.0 | 97.58 Neigh | 0.4542 | 0.4542 | 0.4542 | 0.0 | 1.34 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.61 Other | | 0.03326 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693572 ave 693572 max 693572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693572 Ave neighs/atom = 346.786 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.466367629785, Press = -0.866916896129119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1496.5079 -1496.5079 -1578.5977 -1578.5977 317.69599 317.69599 162290.43 162290.43 -85.89277 -85.89277 16000 -1502.3157 -1502.3157 -1582.015 -1582.015 308.4444 308.4444 161263.85 161263.85 2.8254439 2.8254439 Loop time of 33.8261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.396 hours/ns, 29.563 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.009 | 33.009 | 33.009 | 0.0 | 97.58 Neigh | 0.40076 | 0.40076 | 0.40076 | 0.0 | 1.18 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23743 | 0.23743 | 0.23743 | 0.0 | 0.70 Other | | 0.03296 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697784 ave 697784 max 697784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697784 Ave neighs/atom = 348.892 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.515952900253, Press = -0.291595458008035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1502.3157 -1502.3157 -1582.015 -1582.015 308.4444 308.4444 161263.85 161263.85 2.8254439 2.8254439 17000 -1497.7024 -1497.7024 -1579.9654 -1579.9654 318.36635 318.36635 161576.2 161576.2 -0.74504972 -0.74504972 Loop time of 34.1011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.473 hours/ns, 29.325 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.399 | 33.399 | 33.399 | 0.0 | 97.94 Neigh | 0.43441 | 0.43441 | 0.43441 | 0.0 | 1.27 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.37 Other | | 0.01298 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695144 ave 695144 max 695144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695144 Ave neighs/atom = 347.572 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394744759906, Press = -0.864065717606705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1497.7024 -1497.7024 -1579.9654 -1579.9654 318.36635 318.36635 161576.2 161576.2 -0.74504972 -0.74504972 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 Loop time of 29.8538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.293 hours/ns, 33.497 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.128 | 29.128 | 29.128 | 0.0 | 97.57 Neigh | 0.42937 | 0.42937 | 0.42937 | 0.0 | 1.44 Comm | 0.066911 | 0.066911 | 0.066911 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21689 | 0.21689 | 0.21689 | 0.0 | 0.73 Other | | 0.01307 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7784 ave 7784 max 7784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696704 ave 696704 max 696704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696704 Ave neighs/atom = 348.352 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.426966869486, Press = -1.05141791547823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 Loop time of 29.8281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.055 | 29.055 | 29.055 | 0.0 | 97.41 Neigh | 0.44444 | 0.44444 | 0.44444 | 0.0 | 1.49 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.63 Other | | 0.03306 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694068 ave 694068 max 694068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694068 Ave neighs/atom = 347.034 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.487916872436, Press = -1.30396256437274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 Loop time of 31.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.063 | 31.063 | 31.063 | 0.0 | 97.88 Neigh | 0.36493 | 0.36493 | 0.36493 | 0.0 | 1.15 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1691 | 0.1691 | 0.1691 | 0.0 | 0.53 Other | | 0.03314 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695068 ave 695068 max 695068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695068 Ave neighs/atom = 347.534 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.342746779709, Press = -0.682023172713602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 Loop time of 29.819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.283 hours/ns, 33.536 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.217 | 29.217 | 29.217 | 0.0 | 97.98 Neigh | 0.33342 | 0.33342 | 0.33342 | 0.0 | 1.12 Comm | 0.086294 | 0.086294 | 0.086294 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.57 Other | | 0.0131 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695814 ave 695814 max 695814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695814 Ave neighs/atom = 347.907 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.415793115218, Press = -0.600193583004106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 Loop time of 30.1237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.868 ns/day, 8.368 hours/ns, 33.196 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 97.65 Neigh | 0.40295 | 0.40295 | 0.40295 | 0.0 | 1.34 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 0.56 Other | | 0.03037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694438 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 347.219 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.474222471009, Press = -0.823544684319316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 Loop time of 26.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.450 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 98.05 Neigh | 0.27895 | 0.27895 | 0.27895 | 0.0 | 1.07 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.58 Other | | 0.03333 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7769 ave 7769 max 7769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696710 ave 696710 max 696710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696710 Ave neighs/atom = 348.355 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.321020731842, Press = -0.325644030479348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 Loop time of 23.6047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.364 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.053 | 23.053 | 23.053 | 0.0 | 97.66 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 1.20 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.63 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 346.965 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.344373515791, Press = -1.08595199914437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 Loop time of 25.2563 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.594 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.803 | 24.803 | 24.803 | 0.0 | 98.21 Neigh | 0.26527 | 0.26527 | 0.26527 | 0.0 | 1.05 Comm | 0.046054 | 0.046054 | 0.046054 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.51 Other | | 0.01308 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692088 ave 692088 max 692088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692088 Ave neighs/atom = 346.044 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228810830798, Press = -0.969286169554927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 Loop time of 24.4658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.873 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.961 | 23.961 | 23.961 | 0.0 | 97.94 Neigh | 0.28857 | 0.28857 | 0.28857 | 0.0 | 1.18 Comm | 0.074598 | 0.074598 | 0.074598 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.52 Other | | 0.01321 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693294 ave 693294 max 693294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693294 Ave neighs/atom = 346.647 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238086939121, Press = -0.662573630735924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 Loop time of 27.266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.169 ns/day, 7.574 hours/ns, 36.676 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.632 | 26.632 | 26.632 | 0.0 | 97.67 Neigh | 0.38545 | 0.38545 | 0.38545 | 0.0 | 1.41 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.62 Other | | 0.01327 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697592 ave 697592 max 697592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697592 Ave neighs/atom = 348.796 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146228044999, Press = -0.20421022457014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 Loop time of 23.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.622 ns/day, 6.627 hours/ns, 41.919 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.371 | 23.371 | 23.371 | 0.0 | 97.97 Neigh | 0.29587 | 0.29587 | 0.29587 | 0.0 | 1.24 Comm | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.54 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696548 ave 696548 max 696548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696548 Ave neighs/atom = 348.274 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199506324773, Press = -0.700161750801596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 Loop time of 25.6787 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.943 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 98.02 Neigh | 0.29936 | 0.29936 | 0.29936 | 0.0 | 1.17 Comm | 0.085872 | 0.085872 | 0.085872 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.43 Other | | 0.01497 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694384 ave 694384 max 694384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694384 Ave neighs/atom = 347.192 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.103262935283, Press = -0.571313210163462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 Loop time of 26.7829 on 1 procs for 1000 steps with 2000 atoms Performance: 3.226 ns/day, 7.440 hours/ns, 37.337 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.261 | 26.261 | 26.261 | 0.0 | 98.05 Neigh | 0.31359 | 0.31359 | 0.31359 | 0.0 | 1.17 Comm | 0.066092 | 0.066092 | 0.066092 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.48 Other | | 0.01307 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691250 ave 691250 max 691250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691250 Ave neighs/atom = 345.625 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042432473221, Press = -0.851180113683486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 Loop time of 23.3982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.995 | 22.995 | 22.995 | 0.0 | 98.28 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.87 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.51 Other | | 0.03309 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693822 ave 693822 max 693822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693822 Ave neighs/atom = 346.911 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.019968664559, Press = -0.391521294604852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 Loop time of 24.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.082 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.437 | 24.437 | 24.437 | 0.0 | 97.95 Neigh | 0.30481 | 0.30481 | 0.30481 | 0.0 | 1.22 Comm | 0.065739 | 0.065739 | 0.065739 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.52 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696656 ave 696656 max 696656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696656 Ave neighs/atom = 348.328 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.024199568372, Press = 0.203565345105106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 Loop time of 24.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.594 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.513 | 23.513 | 23.513 | 0.0 | 97.80 Neigh | 0.35854 | 0.35854 | 0.35854 | 0.0 | 1.49 Comm | 0.046281 | 0.046281 | 0.046281 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.46 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697304 ave 697304 max 697304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697304 Ave neighs/atom = 348.652 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.061533067261, Press = -0.583746310583462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 Loop time of 25.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 3.427 ns/day, 7.002 hours/ns, 39.669 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.671 | 24.671 | 24.671 | 0.0 | 97.87 Neigh | 0.2982 | 0.2982 | 0.2982 | 0.0 | 1.18 Comm | 0.066244 | 0.066244 | 0.066244 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.55 Other | | 0.03312 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695794 ave 695794 max 695794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695794 Ave neighs/atom = 347.897 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.014876828276, Press = -0.587458619942164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 Loop time of 25.1173 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.977 hours/ns, 39.813 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.579 | 24.579 | 24.579 | 0.0 | 97.86 Neigh | 0.35988 | 0.35988 | 0.35988 | 0.0 | 1.43 Comm | 0.056329 | 0.056329 | 0.056329 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.44 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694474 ave 694474 max 694474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694474 Ave neighs/atom = 347.237 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034955567481, Press = -0.514576763701382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 Loop time of 26.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.124 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.338 | 26.338 | 26.338 | 0.0 | 97.78 Neigh | 0.33727 | 0.33727 | 0.33727 | 0.0 | 1.25 Comm | 0.045914 | 0.045914 | 0.045914 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.68 Other | | 0.0331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696050 ave 696050 max 696050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696050 Ave neighs/atom = 348.025 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.028782845016, Press = -0.296712594853516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 Loop time of 23.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.841 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.679 | 22.679 | 22.679 | 0.0 | 97.16 Neigh | 0.3946 | 0.3946 | 0.3946 | 0.0 | 1.69 Comm | 0.06637 | 0.06637 | 0.06637 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.64 Other | | 0.05295 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698254 ave 698254 max 698254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698254 Ave neighs/atom = 349.127 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.04398535749, Press = -0.293378740668914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 Loop time of 24.9769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.037 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.48 | 24.48 | 24.48 | 0.0 | 98.01 Neigh | 0.30726 | 0.30726 | 0.30726 | 0.0 | 1.23 Comm | 0.066677 | 0.066677 | 0.066677 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.44 Other | | 0.01319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7833 ave 7833 max 7833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698506 ave 698506 max 698506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698506 Ave neighs/atom = 349.253 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037547502452, Press = -0.789886273528665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 Loop time of 26.2118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.281 hours/ns, 38.151 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.621 | 25.621 | 25.621 | 0.0 | 97.75 Neigh | 0.38297 | 0.38297 | 0.38297 | 0.0 | 1.46 Comm | 0.066082 | 0.066082 | 0.066082 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.42 Other | | 0.03299 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7699 ave 7699 max 7699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692432 ave 692432 max 692432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692432 Ave neighs/atom = 346.216 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042634327275, Press = -0.51787191410788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 Loop time of 24.1863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.346 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 97.64 Neigh | 0.34303 | 0.34303 | 0.34303 | 0.0 | 1.42 Comm | 0.045773 | 0.045773 | 0.045773 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.61 Other | | 0.03305 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694206 ave 694206 max 694206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694206 Ave neighs/atom = 347.103 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.116578470797, Press = -0.421376133230142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 Loop time of 23.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.544 hours/ns, 42.448 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.097 | 23.097 | 23.097 | 0.0 | 98.04 Neigh | 0.25358 | 0.25358 | 0.25358 | 0.0 | 1.08 Comm | 0.046108 | 0.046108 | 0.046108 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.55 Other | | 0.03302 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696334 ave 696334 max 696334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696334 Ave neighs/atom = 348.167 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062774224553, Press = -0.304226042834085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 Loop time of 23.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.655 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.945 | 22.945 | 22.945 | 0.0 | 97.87 Neigh | 0.29148 | 0.29148 | 0.29148 | 0.0 | 1.24 Comm | 0.065831 | 0.065831 | 0.065831 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.46 Other | | 0.03293 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692898 ave 692898 max 692898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692898 Ave neighs/atom = 346.449 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021228522785, Press = -0.79867476022862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 Loop time of 25.8314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.175 hours/ns, 38.713 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.186 | 25.186 | 25.186 | 0.0 | 97.50 Neigh | 0.39934 | 0.39934 | 0.39934 | 0.0 | 1.55 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.50 Other | | 0.03975 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689670 ave 689670 max 689670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689670 Ave neighs/atom = 344.835 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.084485290547, Press = -0.48153325377359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 44000 -1505.8006 -1505.8006 -1586.5214 -1586.5214 312.39763 312.39763 161519.37 161519.37 -80.747438 -80.747438 Loop time of 34.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.652 hours/ns, 28.778 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.824 | 33.824 | 33.824 | 0.0 | 97.34 Neigh | 0.51422 | 0.51422 | 0.51422 | 0.0 | 1.48 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20902 | 0.20902 | 0.20902 | 0.0 | 0.60 Other | | 0.05332 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694002 ave 694002 max 694002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694002 Ave neighs/atom = 347.001 Neighbor list builds = 11 Dangerous builds = 0 if "${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 161416.192341375 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0