# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.089642539620402*${_u_distance} variable latticeconst_converted equal 4.089642539620402*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0896425396204 Lattice spacing in x,y,z = 4.08964 4.08964 4.08964 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020473 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68399.9916688615 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68399.9916688615/(1*1*${_u_distance}) variable V0_metal equal 68399.9916688615/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68399.9916688615*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68399.9916688615 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.142 -11269.142 -11399.998 -11399.998 253.15 253.15 68399.992 68399.992 2043.4567 2043.4567 1000 -11121.768 -11121.768 -11257.799 -11257.799 263.16255 263.16255 69632.915 69632.915 1102.701 1102.701 Loop time of 32.089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.914 hours/ns, 31.163 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.557 | 31.557 | 31.557 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17188 | 0.17188 | 0.17188 | 0.0 | 0.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3388 | 0.3388 | 0.3388 | 0.0 | 1.06 Other | | 0.02154 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11121.768 -11121.768 -11257.799 -11257.799 263.16255 263.16255 69632.915 69632.915 1102.701 1102.701 2000 -11138.994 -11138.994 -11267.657 -11267.657 248.90726 248.90726 69612.416 69612.416 104.35169 104.35169 Loop time of 31.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.771 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.868 | 30.868 | 30.868 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.45362 | 0.45362 | 0.45362 | 0.0 | 1.44 Other | | 0.04135 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562510 ave 562510 max 562510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562510 Ave neighs/atom = 140.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11138.994 -11138.994 -11267.657 -11267.657 248.90726 248.90726 69612.416 69612.416 104.35169 104.35169 3000 -11128.646 -11128.646 -11259.69 -11259.69 253.51364 253.51364 69677.158 69677.158 60.614774 60.614774 Loop time of 31.3197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.929 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.706 | 30.706 | 30.706 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.40005 | 0.40005 | 0.40005 | 0.0 | 1.28 Other | | 0.06179 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561782 ave 561782 max 561782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561782 Ave neighs/atom = 140.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11128.646 -11128.646 -11259.69 -11259.69 253.51364 253.51364 69677.158 69677.158 60.614774 60.614774 4000 -11136.886 -11136.886 -11268.407 -11268.407 254.43662 254.43662 69677.979 69677.979 -897.57901 -897.57901 Loop time of 30.5808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.495 hours/ns, 32.700 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.092 | 30.092 | 30.092 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3165 | 0.3165 | 0.3165 | 0.0 | 1.03 Other | | 0.04119 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561720 ave 561720 max 561720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561720 Ave neighs/atom = 140.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11136.886 -11136.886 -11268.407 -11268.407 254.43662 254.43662 69677.979 69677.979 -897.57901 -897.57901 5000 -11128.553 -11128.553 -11261.68 -11261.68 257.54384 257.54384 69692.12 69692.12 -321.87366 -321.87366 Loop time of 28.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.004 hours/ns, 34.704 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.295 | 28.295 | 28.295 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19143 | 0.19143 | 0.19143 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30712 | 0.30712 | 0.30712 | 0.0 | 1.07 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561536 ave 561536 max 561536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561536 Ave neighs/atom = 140.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.911690785556, Press = -38.2583610830637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11128.553 -11128.553 -11261.68 -11261.68 257.54384 257.54384 69692.12 69692.12 -321.87366 -321.87366 6000 -11136.671 -11136.671 -11266.398 -11266.398 250.967 250.967 69585.079 69585.079 604.81698 604.81698 Loop time of 30.37 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.927 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.651 | 29.651 | 29.651 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54408 | 0.54408 | 0.54408 | 0.0 | 1.79 Other | | 0.04168 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561706 ave 561706 max 561706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561706 Ave neighs/atom = 140.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.67450874043, Press = -16.988515522179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11136.671 -11136.671 -11266.398 -11266.398 250.967 250.967 69585.079 69585.079 604.81698 604.81698 7000 -11129.426 -11129.426 -11263.601 -11263.601 259.5714 259.5714 69596.278 69596.278 913.276 913.276 Loop time of 29.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.729 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.092 | 29.092 | 29.092 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34257 | 0.34257 | 0.34257 | 0.0 | 1.16 Other | | 0.06162 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561840 ave 561840 max 561840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561840 Ave neighs/atom = 140.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.308305575956, Press = 0.643003043377545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11129.426 -11129.426 -11263.601 -11263.601 259.5714 259.5714 69596.278 69596.278 913.276 913.276 8000 -11134.546 -11134.546 -11265.723 -11265.723 253.77131 253.77131 69582.909 69582.909 832.83044 832.83044 Loop time of 28.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.506 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.3 | 28.3 | 28.3 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092094 | 0.092094 | 0.092094 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48658 | 0.48658 | 0.48658 | 0.0 | 1.68 Other | | 0.1018 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562070 ave 562070 max 562070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562070 Ave neighs/atom = 140.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.456843724445, Press = 4.17658286209553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11134.546 -11134.546 -11265.723 -11265.723 253.77131 253.77131 69582.909 69582.909 832.83044 832.83044 9000 -11131.903 -11131.903 -11265.613 -11265.613 258.66993 258.66993 69568.195 69568.195 1018.7571 1018.7571 Loop time of 35.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.776 hours/ns, 28.415 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.55 | 34.55 | 34.55 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099915 | 0.099915 | 0.099915 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42531 | 0.42531 | 0.42531 | 0.0 | 1.21 Other | | 0.1173 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561808 ave 561808 max 561808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561808 Ave neighs/atom = 140.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.474334496643, Press = -3.08421642109523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11131.903 -11131.903 -11265.613 -11265.613 258.66993 258.66993 69568.195 69568.195 1018.7571 1018.7571 10000 -11133.297 -11133.297 -11263.515 -11263.515 251.91481 251.91481 69635.876 69635.876 222.29337 222.29337 Loop time of 34.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.759 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.076 | 34.076 | 34.076 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.47675 | 0.47675 | 0.47675 | 0.0 | 1.37 Other | | 0.06158 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561856 ave 561856 max 561856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561856 Ave neighs/atom = 140.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.228053251302, Press = 2.29099179534706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11133.297 -11133.297 -11263.515 -11263.515 251.91481 251.91481 69635.876 69635.876 222.29337 222.29337 11000 -11131.789 -11131.789 -11262.215 -11262.215 252.3188 252.3188 69657.929 69657.929 40.81299 40.81299 Loop time of 35.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.451 ns/day, 9.793 hours/ns, 28.366 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.556 | 34.556 | 34.556 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19342 | 0.19342 | 0.19342 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3602 | 0.3602 | 0.3602 | 0.0 | 1.02 Other | | 0.1438 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561588 ave 561588 max 561588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561588 Ave neighs/atom = 140.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.326185040526, Press = 0.808735831205224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11131.789 -11131.789 -11262.215 -11262.215 252.3188 252.3188 69657.929 69657.929 40.81299 40.81299 12000 -11137.954 -11137.954 -11265.561 -11265.561 246.86405 246.86405 69614.982 69614.982 233.35505 233.35505 Loop time of 35.0847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.746 hours/ns, 28.502 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.474 | 34.474 | 34.474 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33317 | 0.33317 | 0.33317 | 0.0 | 0.95 Other | | 0.106 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561798 ave 561798 max 561798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561798 Ave neighs/atom = 140.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121217999843, Press = -1.45220213764903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11137.954 -11137.954 -11265.561 -11265.561 246.86405 246.86405 69614.982 69614.982 233.35505 233.35505 13000 -11132.012 -11132.012 -11262.758 -11262.758 252.93823 252.93823 69637.315 69637.315 325.1052 325.1052 Loop time of 35.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.759 hours/ns, 28.463 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55899 | 0.55899 | 0.55899 | 0.0 | 1.59 Other | | 0.08156 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561910 ave 561910 max 561910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561910 Ave neighs/atom = 140.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949688553818, Press = -3.82350976184487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11132.012 -11132.012 -11262.758 -11262.758 252.93823 252.93823 69637.315 69637.315 325.1052 325.1052 14000 -11133.834 -11133.834 -11264.166 -11264.166 252.13522 252.13522 69567.288 69567.288 1200.8688 1200.8688 Loop time of 34.9161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.699 hours/ns, 28.640 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.404 | 34.404 | 34.404 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091709 | 0.091709 | 0.091709 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37859 | 0.37859 | 0.37859 | 0.0 | 1.08 Other | | 0.04145 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561888 ave 561888 max 561888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561888 Ave neighs/atom = 140.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119238971327, Press = 0.824029767553833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11133.834 -11133.834 -11264.166 -11264.166 252.13522 252.13522 69567.288 69567.288 1200.8688 1200.8688 15000 -11134.208 -11134.208 -11263.135 -11263.135 249.41827 249.41827 69643.129 69643.129 206.43354 206.43354 Loop time of 35.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.774 hours/ns, 28.421 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.699 | 34.699 | 34.699 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31224 | 0.31224 | 0.31224 | 0.0 | 0.89 Other | | 0.06148 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562050 ave 562050 max 562050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562050 Ave neighs/atom = 140.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125581583165, Press = 1.74102442041517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11134.208 -11134.208 -11263.135 -11263.135 249.41827 249.41827 69643.129 69643.129 206.43354 206.43354 16000 -11130.331 -11130.331 -11264.28 -11264.28 259.13389 259.13389 69701.42 69701.42 -703.25916 -703.25916 Loop time of 35.2206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.783 hours/ns, 28.393 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.614 | 34.614 | 34.614 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.46 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.38922 | 0.38922 | 0.38922 | 0.0 | 1.11 Other | | 0.05472 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561762 ave 561762 max 561762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561762 Ave neighs/atom = 140.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109133973696, Press = 0.686666844493912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11130.331 -11130.331 -11264.28 -11264.28 259.13389 259.13389 69701.42 69701.42 -703.25916 -703.25916 17000 -11134.526 -11134.526 -11263.156 -11263.156 248.84295 248.84295 69659.568 69659.568 -37.402317 -37.402317 Loop time of 35.2821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.343 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.549 | 34.549 | 34.549 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 0.66 Output | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.05 Modify | 0.41508 | 0.41508 | 0.41508 | 0.0 | 1.18 Other | | 0.06669 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561562 ave 561562 max 561562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561562 Ave neighs/atom = 140.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16433915768, Press = -0.292498514749696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11134.526 -11134.526 -11263.156 -11263.156 248.84295 248.84295 69659.568 69659.568 -37.402317 -37.402317 18000 -11132.381 -11132.381 -11262.568 -11262.568 251.85612 251.85612 69659.085 69659.085 40.553511 40.553511 Loop time of 35.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.815 hours/ns, 28.302 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.568 | 34.568 | 34.568 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5808 | 0.5808 | 0.5808 | 0.0 | 1.64 Other | | 0.05202 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562044 ave 562044 max 562044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562044 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266103887565, Press = 1.42344193084053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11132.381 -11132.381 -11262.568 -11262.568 251.85612 251.85612 69659.085 69659.085 40.553511 40.553511 19000 -11134.305 -11134.305 -11263.546 -11263.546 250.02453 250.02453 69690.684 69690.684 -590.11415 -590.11415 Loop time of 35.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.756 hours/ns, 28.473 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.342 | 34.342 | 34.342 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25898 | 0.25898 | 0.25898 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47793 | 0.47793 | 0.47793 | 0.0 | 1.36 Other | | 0.04268 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561852 ave 561852 max 561852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561852 Ave neighs/atom = 140.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269980561331, Press = 1.97486241059202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11134.305 -11134.305 -11263.546 -11263.546 250.02453 250.02453 69690.684 69690.684 -590.11415 -590.11415 20000 -11132.646 -11132.646 -11265.54 -11265.54 257.09319 257.09319 69717.325 69717.325 -1074.76 -1074.76 Loop time of 35.002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.468 ns/day, 9.723 hours/ns, 28.570 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.365 | 34.365 | 34.365 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13652 | 0.13652 | 0.13652 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45701 | 0.45701 | 0.45701 | 0.0 | 1.31 Other | | 0.04364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561708 ave 561708 max 561708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561708 Ave neighs/atom = 140.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.330343734534, Press = -0.516313128824905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11132.646 -11132.646 -11265.54 -11265.54 257.09319 257.09319 69717.325 69717.325 -1074.76 -1074.76 21000 -11129.007 -11129.007 -11263.49 -11263.49 260.16648 260.16648 69648.974 69648.974 133.79724 133.79724 Loop time of 35.2602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.361 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.615 | 34.615 | 34.615 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.39778 | 0.39778 | 0.39778 | 0.0 | 1.13 Other | | 0.112 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561654 ave 561654 max 561654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561654 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401405000222, Press = -1.94656575212628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11129.007 -11129.007 -11263.49 -11263.49 260.16648 260.16648 69648.974 69648.974 133.79724 133.79724 22000 -11137.433 -11137.433 -11265.269 -11265.269 247.30801 247.30801 69614.241 69614.241 317.20666 317.20666 Loop time of 33.7574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.377 hours/ns, 29.623 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.205 | 33.205 | 33.205 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07054 | 0.07054 | 0.07054 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44057 | 0.44057 | 0.44057 | 0.0 | 1.31 Other | | 0.04105 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561830 ave 561830 max 561830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561830 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.376846287535, Press = -2.35976286263928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11137.433 -11137.433 -11265.269 -11265.269 247.30801 247.30801 69614.241 69614.241 317.20666 317.20666 23000 -11131.456 -11131.456 -11262.337 -11262.337 253.19897 253.19897 69582.437 69582.437 1144.4104 1144.4104 Loop time of 33.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.388 hours/ns, 29.588 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.103 | 33.103 | 33.103 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46155 | 0.46155 | 0.46155 | 0.0 | 1.37 Other | | 0.0617 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561878 ave 561878 max 561878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561878 Ave neighs/atom = 140.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.340109411546, Press = -0.806427511971824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11131.456 -11131.456 -11262.337 -11262.337 253.19897 253.19897 69582.437 69582.437 1144.4104 1144.4104 24000 -11136.45 -11136.45 -11265.552 -11265.552 249.75688 249.75688 69587.078 69587.078 748.59093 748.59093 Loop time of 32.476 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.021 hours/ns, 30.792 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46121 | 0.46121 | 0.46121 | 0.0 | 1.42 Other | | 0.04107 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562044 ave 562044 max 562044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562044 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328863874214, Press = -0.610599577437248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11136.45 -11136.45 -11265.552 -11265.552 249.75688 249.75688 69587.078 69587.078 748.59093 748.59093 25000 -11129.378 -11129.378 -11264.945 -11264.945 262.26235 262.26235 69510.104 69510.104 2053.0865 2053.0865 Loop time of 31.272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.978 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.659 | 30.659 | 30.659 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44012 | 0.44012 | 0.44012 | 0.0 | 1.41 Other | | 0.0613 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561996 ave 561996 max 561996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561996 Ave neighs/atom = 140.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392386361766, Press = -1.45239098780343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11129.378 -11129.378 -11264.945 -11264.945 262.26235 262.26235 69510.104 69510.104 2053.0865 2053.0865 26000 -11135.301 -11135.301 -11264.17 -11264.17 249.30669 249.30669 69603.016 69603.016 616.40354 616.40354 Loop time of 32.3627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.670 ns/day, 8.990 hours/ns, 30.900 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.699 | 31.699 | 31.699 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42124 | 0.42124 | 0.42124 | 0.0 | 1.30 Other | | 0.04144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562292 ave 562292 max 562292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562292 Ave neighs/atom = 140.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.427129918623, Press = 1.29847420532655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11135.301 -11135.301 -11264.17 -11264.17 249.30669 249.30669 69603.016 69603.016 616.40354 616.40354 27000 -11130.338 -11130.338 -11262.939 -11262.939 256.52442 256.52442 69674.45 69674.45 -198.4402 -198.4402 Loop time of 32.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.038 hours/ns, 30.735 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 0.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3925 | 0.3925 | 0.3925 | 0.0 | 1.21 Other | | 0.06172 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561830 ave 561830 max 561830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561830 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411034654241, Press = 1.35119075827499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11130.338 -11130.338 -11262.939 -11262.939 256.52442 256.52442 69674.45 69674.45 -198.4402 -198.4402 28000 -11134.417 -11134.417 -11264.513 -11264.513 251.68006 251.68006 69626.874 69626.874 267.05106 267.05106 Loop time of 31.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.496 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.187 | 31.187 | 31.187 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32035 | 0.32035 | 0.32035 | 0.0 | 1.01 Other | | 0.1115 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561764 ave 561764 max 561764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561764 Ave neighs/atom = 140.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.437086086304, Press = 1.35992527863885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11134.417 -11134.417 -11264.513 -11264.513 251.68006 251.68006 69626.874 69626.874 267.05106 267.05106 29000 -11132.848 -11132.848 -11265.986 -11265.986 257.56616 257.56616 69628.814 69628.814 113.9482 113.9482 Loop time of 29.791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.201 | 29.201 | 29.201 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091564 | 0.091564 | 0.091564 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39381 | 0.39381 | 0.39381 | 0.0 | 1.32 Other | | 0.1048 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561832 ave 561832 max 561832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561832 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415854217329, Press = -0.0724284247543619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11132.848 -11132.848 -11265.986 -11265.986 257.56616 257.56616 69628.814 69628.814 113.9482 113.9482 30000 -11129.723 -11129.723 -11262.231 -11262.231 256.3459 256.3459 69628.484 69628.484 561.42371 561.42371 Loop time of 31.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.867 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.729 | 30.729 | 30.729 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47943 | 0.47943 | 0.47943 | 0.0 | 1.53 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561758 ave 561758 max 561758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561758 Ave neighs/atom = 140.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441455281458, Press = -1.23779289342449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11129.723 -11129.723 -11262.231 -11262.231 256.3459 256.3459 69628.484 69628.484 561.42371 561.42371 31000 -11128.168 -11128.168 -11262.785 -11262.785 260.42632 260.42632 69585.234 69585.234 1185.2583 1185.2583 Loop time of 31.2281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.022 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46217 | 0.46217 | 0.46217 | 0.0 | 1.48 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561764 ave 561764 max 561764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561764 Ave neighs/atom = 140.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.484957815983, Press = -0.981940281342157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11128.168 -11128.168 -11262.785 -11262.785 260.42632 260.42632 69585.234 69585.234 1185.2583 1185.2583 32000 -11133.443 -11133.443 -11265.165 -11265.165 254.82539 254.82539 69688.41 69688.41 -633.96252 -633.96252 Loop time of 31.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.634 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.897 | 30.897 | 30.897 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54158 | 0.54158 | 0.54158 | 0.0 | 1.71 Other | | 0.04166 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561928 ave 561928 max 561928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561928 Ave neighs/atom = 140.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489578150837, Press = -0.487862679996329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11133.443 -11133.443 -11265.165 -11265.165 254.82539 254.82539 69688.41 69688.41 -633.96252 -633.96252 33000 -11132.447 -11132.447 -11262.022 -11262.022 250.67128 250.67128 69661.624 69661.624 87.81082 87.81082 Loop time of 31.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.734 hours/ns, 31.803 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.668 | 30.668 | 30.668 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.54174 | 0.54174 | 0.54174 | 0.0 | 1.72 Other | | 0.102 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561740 ave 561740 max 561740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561740 Ave neighs/atom = 140.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.491869206312, Press = -0.12515992577453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11132.447 -11132.447 -11262.022 -11262.022 250.67128 250.67128 69661.624 69661.624 87.81082 87.81082 34000 -11134.162 -11134.162 -11266.684 -11266.684 256.37194 256.37194 69625.821 69625.821 122.88454 122.88454 Loop time of 29.6134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.769 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.025 | 29.025 | 29.025 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.43603 | 0.43603 | 0.43603 | 0.0 | 1.47 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561936 ave 561936 max 561936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561936 Ave neighs/atom = 140.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.43534099584, Press = 1.24844693929419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11134.162 -11134.162 -11266.684 -11266.684 256.37194 256.37194 69625.821 69625.821 122.88454 122.88454 35000 -11130.385 -11130.385 -11263.503 -11263.503 257.52563 257.52563 69715.885 69715.885 -890.91763 -890.91763 Loop time of 30.0293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.301 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.467 | 29.467 | 29.467 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22176 | 0.22176 | 0.22176 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30118 | 0.30118 | 0.30118 | 0.0 | 1.00 Other | | 0.03981 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561752 ave 561752 max 561752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561752 Ave neighs/atom = 140.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.42280415031, Press = 0.852011161895682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11130.385 -11130.385 -11263.503 -11263.503 257.52563 257.52563 69715.885 69715.885 -890.91763 -890.91763 36000 -11133.842 -11133.842 -11266.174 -11266.174 256.00588 256.00588 69646.154 69646.154 -158.52413 -158.52413 Loop time of 30.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.352 hours/ns, 33.257 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.421 | 29.421 | 29.421 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47699 | 0.47699 | 0.47699 | 0.0 | 1.59 Other | | 0.03962 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561676 ave 561676 max 561676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561676 Ave neighs/atom = 140.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431860833082, Press = -0.187887697557984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11133.842 -11133.842 -11266.174 -11266.174 256.00588 256.00588 69646.154 69646.154 -158.52413 -158.52413 37000 -11127.102 -11127.102 -11260.677 -11260.677 258.4105 258.4105 69696.301 69696.301 -215.70251 -215.70251 Loop time of 31.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.747 hours/ns, 31.756 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.974 | 30.974 | 30.974 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091757 | 0.091757 | 0.091757 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40244 | 0.40244 | 0.40244 | 0.0 | 1.28 Other | | 0.0218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561960 ave 561960 max 561960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561960 Ave neighs/atom = 140.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.462358484732, Press = 0.0789182384566601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11127.102 -11127.102 -11260.677 -11260.677 258.4105 258.4105 69696.301 69696.301 -215.70251 -215.70251 38000 -11133.384 -11133.384 -11264.256 -11264.256 253.18031 253.18031 69698.351 69698.351 -744.27584 -744.27584 Loop time of 30.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.543 hours/ns, 32.516 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.098 | 30.098 | 30.098 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52274 | 0.52274 | 0.52274 | 0.0 | 1.70 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561954 ave 561954 max 561954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561954 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453548265683, Press = -0.500746490958737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11133.384 -11133.384 -11264.256 -11264.256 253.18031 253.18031 69698.351 69698.351 -744.27584 -744.27584 39000 -11129.472 -11129.472 -11260.23 -11260.23 252.96018 252.96018 69628.883 69628.883 738.19546 738.19546 Loop time of 29.2192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.224 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.647 | 28.647 | 28.647 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14119 | 0.14119 | 0.14119 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38886 | 0.38886 | 0.38886 | 0.0 | 1.33 Other | | 0.04201 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561590 ave 561590 max 561590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561590 Ave neighs/atom = 140.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444314777142, Press = -0.157906705715279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11129.472 -11129.472 -11260.23 -11260.23 252.96018 252.96018 69628.883 69628.883 738.19546 738.19546 40000 -11135.85 -11135.85 -11265.417 -11265.417 250.6572 250.6572 69624.241 69624.241 178.25933 178.25933 Loop time of 29.8783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.892 ns/day, 8.300 hours/ns, 33.469 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.203 | 29.203 | 29.203 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48183 | 0.48183 | 0.48183 | 0.0 | 1.61 Other | | 0.04153 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562008 ave 562008 max 562008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562008 Ave neighs/atom = 140.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444526502006, Press = -0.297996962226595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11135.85 -11135.85 -11265.417 -11265.417 250.6572 250.6572 69624.241 69624.241 178.25933 178.25933 41000 -11133.558 -11133.558 -11265.277 -11265.277 254.82018 254.82018 69546.613 69546.613 1350.7753 1350.7753 Loop time of 27.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.068 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.058 | 27.058 | 27.058 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17302 | 0.17302 | 0.17302 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47295 | 0.47295 | 0.47295 | 0.0 | 1.71 Other | | 0.02163 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561846 ave 561846 max 561846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561846 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402141711431, Press = -0.498817133531783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11133.558 -11133.558 -11265.277 -11265.277 254.82018 254.82018 69546.613 69546.613 1350.7753 1350.7753 42000 -11133.42 -11133.42 -11263.548 -11263.548 251.74243 251.74243 69597.624 69597.624 800.95006 800.95006 Loop time of 29.6271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.753 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.071 | 29.071 | 29.071 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 1.29 Other | | 0.04179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562022 ave 562022 max 562022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562022 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428889164547, Press = 0.669999552619527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11133.42 -11133.42 -11263.548 -11263.548 251.74243 251.74243 69597.624 69597.624 800.95006 800.95006 43000 -11130.439 -11130.439 -11261.067 -11261.067 252.70894 252.70894 69717.696 69717.696 -670.91973 -670.91973 Loop time of 29.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.260 hours/ns, 33.630 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.042 | 29.042 | 29.042 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50084 | 0.50084 | 0.50084 | 0.0 | 1.68 Other | | 0.04156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561964 ave 561964 max 561964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561964 Ave neighs/atom = 140.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41099215917, Press = -0.064224738306088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11130.439 -11130.439 -11261.067 -11261.067 252.70894 252.70894 69717.696 69717.696 -670.91973 -670.91973 44000 -11132.492 -11132.492 -11262.512 -11262.512 251.53169 251.53169 69690.722 69690.722 -378.79541 -378.79541 Loop time of 28.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.815 hours/ns, 35.544 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.505 | 27.505 | 27.505 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091229 | 0.091229 | 0.091229 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47553 | 0.47553 | 0.47553 | 0.0 | 1.69 Other | | 0.06178 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561664 ave 561664 max 561664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561664 Ave neighs/atom = 140.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.386741610242, Press = -0.201666330684277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11132.492 -11132.492 -11262.512 -11262.512 251.53169 251.53169 69690.722 69690.722 -378.79541 -378.79541 45000 -11137.238 -11137.238 -11267.308 -11267.308 251.62921 251.62921 69611.935 69611.935 165.71471 165.71471 Loop time of 29.11 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.086 hours/ns, 34.352 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41127 | 0.41127 | 0.41127 | 0.0 | 1.41 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561874 ave 561874 max 561874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561874 Ave neighs/atom = 140.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.372818894962, Press = -0.253281932980239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11137.238 -11137.238 -11267.308 -11267.308 251.62921 251.62921 69611.935 69611.935 165.71471 165.71471 46000 -11130.735 -11130.735 -11263.548 -11263.548 256.93526 256.93526 69697.906 69697.906 -606.53053 -606.53053 Loop time of 28.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.640 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50106 | 0.50106 | 0.50106 | 0.0 | 1.79 Other | | 0.0616 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561788 ave 561788 max 561788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561788 Ave neighs/atom = 140.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.341429004311, Press = -0.688312273382875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11130.735 -11130.735 -11263.548 -11263.548 256.93526 256.93526 69697.906 69697.906 -606.53053 -606.53053 47000 -11130.718 -11130.718 -11260.678 -11260.678 251.41654 251.41654 69657.779 69657.779 253.02757 253.02757 Loop time of 27.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.078 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.2 | 27.2 | 27.2 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070573 | 0.070573 | 0.070573 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40482 | 0.40482 | 0.40482 | 0.0 | 1.46 Other | | 0.04181 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561674 ave 561674 max 561674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561674 Ave neighs/atom = 140.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.345845225297, Press = -0.317095279732575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11130.718 -11130.718 -11260.678 -11260.678 251.41654 251.41654 69657.779 69657.779 253.02757 253.02757 48000 -11134.113 -11134.113 -11263.867 -11263.867 251.01793 251.01793 69618.802 69618.802 450.34231 450.34231 Loop time of 27.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.635 hours/ns, 36.382 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.053 | 27.053 | 27.053 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090632 | 0.090632 | 0.090632 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30068 | 0.30068 | 0.30068 | 0.0 | 1.09 Other | | 0.04184 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561950 ave 561950 max 561950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561950 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 69651.3309594226 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0