# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000460863 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -240.35654 -240.35654 -371.21264 -371.21264 253.15 253.15 144997.99 144997.99 963.94233 963.94233 1000 -95.072221 -95.072221 -217.59691 -217.59691 237.03232 237.03232 192810.77 192810.77 1272.6916 1272.6916 Loop time of 14.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.927 ns/day, 4.049 hours/ns, 68.600 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.828 | 13.828 | 13.828 | 0.0 | 94.86 Neigh | 0.30491 | 0.30491 | 0.30491 | 0.0 | 2.09 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.70 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 1.81 Other | | 0.0783 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 357044 ave 357044 max 357044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357044 Ave neighs/atom = 89.261 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -95.072221 -95.072221 -217.59691 -217.59691 237.03232 237.03232 192810.77 192810.77 1272.6916 1272.6916 2000 -32.854716 -32.854716 -163.3544 -163.3544 252.46049 252.46049 249849.14 249849.14 671.09255 671.09255 Loop time of 13.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.716 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.27 | 12.27 | 12.27 | 0.0 | 92.91 Neigh | 0.44668 | 0.44668 | 0.44668 | 0.0 | 3.38 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31298 | 0.31298 | 0.31298 | 0.0 | 2.37 Other | | 0.05782 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5333 ave 5333 max 5333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280480 ave 280480 max 280480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280480 Ave neighs/atom = 70.12 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32.854716 -32.854716 -163.3544 -163.3544 252.46049 252.46049 249849.14 249849.14 671.09255 671.09255 3000 -3.6515358 -3.6515358 -134.76802 -134.76802 253.65372 253.65372 300811.67 300811.67 418.87169 418.87169 Loop time of 10.3237 on 1 procs for 1000 steps with 4000 atoms Performance: 8.369 ns/day, 2.868 hours/ns, 96.865 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5892 | 9.5892 | 9.5892 | 0.0 | 92.89 Neigh | 0.21786 | 0.21786 | 0.21786 | 0.0 | 2.11 Comm | 0.14569 | 0.14569 | 0.14569 | 0.0 | 1.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35341 | 0.35341 | 0.35341 | 0.0 | 3.42 Other | | 0.0175 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231850 ave 231850 max 231850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231850 Ave neighs/atom = 57.9625 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3.6515358 -3.6515358 -134.76802 -134.76802 253.65372 253.65372 300811.67 300811.67 418.87169 418.87169 4000 16.15561 16.15561 -114.5647 -114.5647 252.88731 252.88731 355733.45 355733.45 315.51206 315.51206 Loop time of 9.46577 on 1 procs for 1000 steps with 4000 atoms Performance: 9.128 ns/day, 2.629 hours/ns, 105.644 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.581 | 8.581 | 8.581 | 0.0 | 90.65 Neigh | 0.24651 | 0.24651 | 0.24651 | 0.0 | 2.60 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 1.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4328 | 0.4328 | 0.4328 | 0.0 | 4.57 Other | | 0.09726 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196890 ave 196890 max 196890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196890 Ave neighs/atom = 49.2225 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 16.15561 16.15561 -114.5647 -114.5647 252.88731 252.88731 355733.45 355733.45 315.51206 315.51206 5000 31.425313 31.425313 -99.105072 -99.105072 252.51988 252.51988 417026.86 417026.86 252.84111 252.84111 Loop time of 6.98897 on 1 procs for 1000 steps with 4000 atoms Performance: 12.362 ns/day, 1.941 hours/ns, 143.083 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3783 | 6.3783 | 6.3783 | 0.0 | 91.26 Neigh | 0.21956 | 0.21956 | 0.21956 | 0.0 | 3.14 Comm | 0.051226 | 0.051226 | 0.051226 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27281 | 0.27281 | 0.27281 | 0.0 | 3.90 Other | | 0.06708 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167332 ave 167332 max 167332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167332 Ave neighs/atom = 41.833 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.380847666166, Press = 256.22467473669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 31.425313 31.425313 -99.105072 -99.105072 252.51988 252.51988 417026.86 417026.86 252.84111 252.84111 6000 47.799674 47.799674 -84.628201 -84.628201 256.19071 256.19071 488104.94 488104.94 228.20387 228.20387 Loop time of 7.40478 on 1 procs for 1000 steps with 4000 atoms Performance: 11.668 ns/day, 2.057 hours/ns, 135.048 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6573 | 6.6573 | 6.6573 | 0.0 | 89.91 Neigh | 0.23247 | 0.23247 | 0.23247 | 0.0 | 3.14 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 1.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3681 | 0.3681 | 0.3681 | 0.0 | 4.97 Other | | 0.03703 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143188 ave 143188 max 143188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143188 Ave neighs/atom = 35.797 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.259206554117, Press = 240.834299073295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 47.799674 47.799674 -84.628201 -84.628201 256.19071 256.19071 488104.94 488104.94 228.20387 228.20387 7000 57.187409 57.187409 -73.625114 -73.625114 253.0657 253.0657 569847.59 569847.59 185.16485 185.16485 Loop time of 5.74966 on 1 procs for 1000 steps with 4000 atoms Performance: 15.027 ns/day, 1.597 hours/ns, 173.923 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1287 | 5.1287 | 5.1287 | 0.0 | 89.20 Neigh | 0.25175 | 0.25175 | 0.25175 | 0.0 | 4.38 Comm | 0.077731 | 0.077731 | 0.077731 | 0.0 | 1.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 4.43 Other | | 0.03678 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123050 ave 123050 max 123050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123050 Ave neighs/atom = 30.7625 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121101769908, Press = 222.480991673558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 57.187409 57.187409 -73.625114 -73.625114 253.0657 253.0657 569847.59 569847.59 185.16485 185.16485 8000 66.6789 66.6789 -63.498236 -63.498236 251.8365 251.8365 663642.47 663642.47 168.96061 168.96061 Loop time of 5.53594 on 1 procs for 1000 steps with 4000 atoms Performance: 15.607 ns/day, 1.538 hours/ns, 180.638 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9372 | 4.9372 | 4.9372 | 0.0 | 89.18 Neigh | 0.17781 | 0.17781 | 0.17781 | 0.0 | 3.21 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 1.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31761 | 0.31761 | 0.31761 | 0.0 | 5.74 Other | | 0.0165 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105874 ave 105874 max 105874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105874 Ave neighs/atom = 26.4685 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.100566510577, Press = 205.632776619027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 66.6789 66.6789 -63.498236 -63.498236 251.8365 251.8365 663642.47 663642.47 168.96061 168.96061 9000 75.627646 75.627646 -56.759695 -56.759695 256.11229 256.11229 776252.92 776252.92 141.28719 141.28719 Loop time of 5.10394 on 1 procs for 1000 steps with 4000 atoms Performance: 16.928 ns/day, 1.418 hours/ns, 195.927 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4687 | 4.4687 | 4.4687 | 0.0 | 87.55 Neigh | 0.24069 | 0.24069 | 0.24069 | 0.0 | 4.72 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30396 | 0.30396 | 0.30396 | 0.0 | 5.96 Other | | 0.03588 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 22.845 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096385101159, Press = 192.976922882865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 75.627646 75.627646 -56.759695 -56.759695 256.11229 256.11229 776252.92 776252.92 141.28719 141.28719 10000 81.839451 81.839451 -49.461297 -49.461297 254.0102 254.0102 907702.61 907702.61 121.04467 121.04467 Loop time of 4.03032 on 1 procs for 1000 steps with 4000 atoms Performance: 21.438 ns/day, 1.120 hours/ns, 248.119 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4596 | 3.4596 | 3.4596 | 0.0 | 85.84 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 4.99 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31108 | 0.31108 | 0.31108 | 0.0 | 7.72 Other | | 0.01522 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79204 ave 79204 max 79204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79204 Ave neighs/atom = 19.801 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.137576929058, Press = 181.215613937232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 81.839451 81.839451 -49.461297 -49.461297 254.0102 254.0102 907702.61 907702.61 121.04467 121.04467 11000 84.124285 84.124285 -43.46324 -43.46324 246.82672 246.82672 1062103.6 1062103.6 100.15008 100.15008 Loop time of 3.90689 on 1 procs for 1000 steps with 4000 atoms Performance: 22.115 ns/day, 1.085 hours/ns, 255.958 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.302 | 3.302 | 3.302 | 0.0 | 84.52 Neigh | 0.16098 | 0.16098 | 0.16098 | 0.0 | 4.12 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 1.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3755 | 0.3755 | 0.3755 | 0.0 | 9.61 Other | | 0.02561 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68140 ave 68140 max 68140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68140 Ave neighs/atom = 17.035 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256670143473, Press = 170.414935113307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 84.124285 84.124285 -43.46324 -43.46324 246.82672 246.82672 1062103.6 1062103.6 100.15008 100.15008 12000 92.116547 92.116547 -37.817823 -37.817823 251.36685 251.36685 1243992.8 1243992.8 92.696089 92.696089 Loop time of 3.35099 on 1 procs for 1000 steps with 4000 atoms Performance: 25.783 ns/day, 0.931 hours/ns, 298.419 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8217 | 2.8217 | 2.8217 | 0.0 | 84.20 Neigh | 0.13572 | 0.13572 | 0.13572 | 0.0 | 4.05 Comm | 0.04121 | 0.04121 | 0.04121 | 0.0 | 1.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33735 | 0.33735 | 0.33735 | 0.0 | 10.07 Other | | 0.01499 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58614 ave 58614 max 58614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58614 Ave neighs/atom = 14.6535 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176899437608, Press = 160.57695694794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 92.116547 92.116547 -37.817823 -37.817823 251.36685 251.36685 1243992.8 1243992.8 92.696089 92.696089 13000 97.526178 97.526178 -32.866092 -32.866092 252.25269 252.25269 1457613.9 1457613.9 84.791956 84.791956 Loop time of 3.04852 on 1 procs for 1000 steps with 4000 atoms Performance: 28.342 ns/day, 0.847 hours/ns, 328.028 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4516 | 2.4516 | 2.4516 | 0.0 | 80.42 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 5.11 Comm | 0.04035 | 0.04035 | 0.04035 | 0.0 | 1.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3709 | 0.3709 | 0.3709 | 0.0 | 12.17 Other | | 0.02985 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2465 ave 2465 max 2465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50562 ave 50562 max 50562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50562 Ave neighs/atom = 12.6405 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.063780578786, Press = 151.507019702449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 97.526178 97.526178 -32.866092 -32.866092 252.25269 252.25269 1457613.9 1457613.9 84.791956 84.791956 14000 103.40796 103.40796 -27.832208 -27.832208 253.893 253.893 1710066.8 1710066.8 70.74055 70.74055 Loop time of 2.67649 on 1 procs for 1000 steps with 4000 atoms Performance: 32.281 ns/day, 0.743 hours/ns, 373.623 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 80.16 Neigh | 0.16043 | 0.16043 | 0.16043 | 0.0 | 5.99 Comm | 0.059242 | 0.059242 | 0.059242 | 0.0 | 2.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 11.05 Other | | 0.01532 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 10.85 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934048197843, Press = 143.187123914494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 103.40796 103.40796 -27.832208 -27.832208 253.893 253.893 1710066.8 1710066.8 70.74055 70.74055 15000 107.93725 107.93725 -23.433657 -23.433657 254.14593 254.14593 2012380.9 2012380.9 62.697707 62.697707 Loop time of 2.61718 on 1 procs for 1000 steps with 4000 atoms Performance: 33.013 ns/day, 0.727 hours/ns, 382.091 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1014 | 2.1014 | 2.1014 | 0.0 | 80.29 Neigh | 0.059573 | 0.059573 | 0.059573 | 0.0 | 2.28 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 14.65 Other | | 0.0546 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36950 ave 36950 max 36950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36950 Ave neighs/atom = 9.2375 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.967711468721, Press = 135.658118959471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 107.93725 107.93725 -23.433657 -23.433657 254.14593 254.14593 2012380.9 2012380.9 62.697707 62.697707 16000 109.50982 109.50982 -20.132222 -20.132222 250.80131 250.80131 2367645.3 2367645.3 53.641239 53.641239 Loop time of 2.83701 on 1 procs for 1000 steps with 4000 atoms Performance: 30.455 ns/day, 0.788 hours/ns, 352.484 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.196 | 2.196 | 2.196 | 0.0 | 77.41 Neigh | 0.094296 | 0.094296 | 0.094296 | 0.0 | 3.32 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 1.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47448 | 0.47448 | 0.47448 | 0.0 | 16.72 Other | | 0.0348 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31290 ave 31290 max 31290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31290 Ave neighs/atom = 7.8225 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886927148213, Press = 128.613224712179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 109.50982 109.50982 -20.132222 -20.132222 250.80131 250.80131 2367645.3 2367645.3 53.641239 53.641239 17000 113.53722 113.53722 -17.360469 -17.360469 253.23046 253.23046 2787059.6 2787059.6 44.935261 44.935261 Loop time of 2.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 42.099 ns/day, 0.570 hours/ns, 487.259 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5378 | 1.5378 | 1.5378 | 0.0 | 74.93 Neigh | 0.091015 | 0.091015 | 0.091015 | 0.0 | 4.43 Comm | 0.059609 | 0.059609 | 0.059609 | 0.0 | 2.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32958 | 0.32958 | 0.32958 | 0.0 | 16.06 Other | | 0.03424 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1959 ave 1959 max 1959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26352 ave 26352 max 26352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26352 Ave neighs/atom = 6.588 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.842609871394, Press = 122.069729831798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 113.53722 113.53722 -17.360469 -17.360469 253.23046 253.23046 2787059.6 2787059.6 44.935261 44.935261 18000 114.90506 114.90506 -14.996757 -14.996757 251.30387 251.30387 3278557.6 3278557.6 38.495218 38.495218 Loop time of 1.98514 on 1 procs for 1000 steps with 4000 atoms Performance: 43.523 ns/day, 0.551 hours/ns, 503.744 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 79.25 Neigh | 0.088421 | 0.088421 | 0.088421 | 0.0 | 4.45 Comm | 0.056093 | 0.056093 | 0.056093 | 0.0 | 2.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23292 | 0.23292 | 0.23292 | 0.0 | 11.73 Other | | 0.03439 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22166 ave 22166 max 22166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22166 Ave neighs/atom = 5.5415 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.89565167254, Press = 115.967380188614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 114.90506 114.90506 -14.996757 -14.996757 251.30387 251.30387 3278557.6 3278557.6 38.495218 38.495218 19000 118.5725 118.5725 -12.450159 -12.450159 253.47221 253.47221 3865873.9 3865873.9 34.783177 34.783177 Loop time of 1.84576 on 1 procs for 1000 steps with 4000 atoms Performance: 46.810 ns/day, 0.513 hours/ns, 541.782 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 74.24 Neigh | 0.10781 | 0.10781 | 0.10781 | 0.0 | 5.84 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 0.87 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33703 | 0.33703 | 0.33703 | 0.0 | 18.26 Other | | 0.01459 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1731 ave 1731 max 1731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18828 ave 18828 max 18828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18828 Ave neighs/atom = 4.707 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.917526754903, Press = 110.359190181116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 118.5725 118.5725 -12.450159 -12.450159 253.47221 253.47221 3865873.9 3865873.9 34.783177 34.783177 20000 118.90615 118.90615 -11.242727 -11.242727 251.78184 251.78184 4558553.1 4558553.1 28.61868 28.61868 Loop time of 1.60767 on 1 procs for 1000 steps with 4000 atoms Performance: 53.743 ns/day, 0.447 hours/ns, 622.020 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 68.40 Neigh | 0.083959 | 0.083959 | 0.083959 | 0.0 | 5.22 Comm | 0.034796 | 0.034796 | 0.034796 | 0.0 | 2.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35564 | 0.35564 | 0.35564 | 0.0 | 22.12 Other | | 0.03356 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16236 ave 16236 max 16236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16236 Ave neighs/atom = 4.059 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.902431749896, Press = 105.137687570348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 118.90615 118.90615 -11.242727 -11.242727 251.78184 251.78184 4558553.1 4558553.1 28.61868 28.61868 21000 122.29895 122.29895 -9.5029779 -9.5029779 254.97978 254.97978 5371338.6 5371338.6 25.503755 25.503755 Loop time of 1.61808 on 1 procs for 1000 steps with 4000 atoms Performance: 53.397 ns/day, 0.449 hours/ns, 618.016 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 67.22 Neigh | 0.1425 | 0.1425 | 0.1425 | 0.0 | 8.81 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 1.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33059 | 0.33059 | 0.33059 | 0.0 | 20.43 Other | | 0.03346 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1549 ave 1549 max 1549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14006 Ave neighs/atom = 3.5015 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.878233210066, Press = 100.270080385808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 122.29895 122.29895 -9.5029779 -9.5029779 254.97978 254.97978 5371338.6 5371338.6 25.503755 25.503755 22000 121.69486 121.69486 -8.2716849 -8.2716849 251.4291 251.4291 6331489.4 6331489.4 20.845997 20.845997 Loop time of 1.53942 on 1 procs for 1000 steps with 4000 atoms Performance: 56.125 ns/day, 0.428 hours/ns, 649.597 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98731 | 0.98731 | 0.98731 | 0.0 | 64.14 Neigh | 0.12259 | 0.12259 | 0.12259 | 0.0 | 7.96 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 23.53 Other | | 0.05364 | | | 3.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1433 ave 1433 max 1433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11818 ave 11818 max 11818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11818 Ave neighs/atom = 2.9545 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893421760585, Press = 95.7458110399373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 121.69486 121.69486 -8.2716849 -8.2716849 251.4291 251.4291 6331489.4 6331489.4 20.845997 20.845997 23000 123.42616 123.42616 -6.9263411 -6.9263411 252.17576 252.17576 7468167.8 7468167.8 17.763989 17.763989 Loop time of 1.46594 on 1 procs for 1000 steps with 4000 atoms Performance: 58.938 ns/day, 0.407 hours/ns, 682.155 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94312 | 0.94312 | 0.94312 | 0.0 | 64.34 Neigh | 0.13192 | 0.13192 | 0.13192 | 0.0 | 9.00 Comm | 0.033288 | 0.033288 | 0.033288 | 0.0 | 2.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28403 | 0.28403 | 0.28403 | 0.0 | 19.38 Other | | 0.07355 | | | 5.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1341 ave 1341 max 1341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10076 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10076 Ave neighs/atom = 2.519 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.918018657423, Press = 91.5442670441244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 123.42616 123.42616 -6.9263411 -6.9263411 252.17576 252.17576 7468167.8 7468167.8 17.763989 17.763989 24000 125.32483 125.32483 -6.130416 -6.130416 254.30909 254.30909 8800805.6 8800805.6 15.422035 15.422035 Loop time of 1.17638 on 1 procs for 1000 steps with 4000 atoms Performance: 73.445 ns/day, 0.327 hours/ns, 850.063 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 57.69 Neigh | 0.058618 | 0.058618 | 0.058618 | 0.0 | 4.98 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 1.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 30.03 Other | | 0.07347 | | | 6.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1262 ave 1262 max 1262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8456 Ave neighs/atom = 2.114 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.95180569078, Press = 87.6247027009768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 125.32483 125.32483 -6.130416 -6.130416 254.30909 254.30909 8800805.6 8800805.6 15.422035 15.422035 25000 127.20368 127.20368 -5.1601879 -5.1601879 256.06688 256.06688 10372678 10372678 13.203003 13.203003 Loop time of 1.35175 on 1 procs for 1000 steps with 4000 atoms Performance: 63.917 ns/day, 0.375 hours/ns, 739.781 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94098 | 0.94098 | 0.94098 | 0.0 | 69.61 Neigh | 0.07162 | 0.07162 | 0.07162 | 0.0 | 5.30 Comm | 0.032116 | 0.032116 | 0.032116 | 0.0 | 2.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29378 | 0.29378 | 0.29378 | 0.0 | 21.73 Other | | 0.01323 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7224 Ave neighs/atom = 1.806 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968207226291, Press = 83.9741106996393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 127.20368 127.20368 -5.1601879 -5.1601879 256.06688 256.06688 10372678 10372678 13.203003 13.203003 26000 126.46742 126.46742 -4.3547235 -4.3547235 253.08431 253.08431 12219408 12219408 11.212065 11.212065 Loop time of 1.33954 on 1 procs for 1000 steps with 4000 atoms Performance: 64.500 ns/day, 0.372 hours/ns, 746.526 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82662 | 0.82662 | 0.82662 | 0.0 | 61.71 Neigh | 0.11917 | 0.11917 | 0.11917 | 0.0 | 8.90 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 3.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33885 | 0.33885 | 0.33885 | 0.0 | 25.30 Other | | 0.01331 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1133 ave 1133 max 1133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6272 Ave neighs/atom = 1.568 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.930522281955, Press = 80.5680164357618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 126.46742 126.46742 -4.3547235 -4.3547235 253.08431 253.08431 12219408 12219408 11.212065 11.212065 27000 126.34568 126.34568 -3.6841094 -3.6841094 251.55144 251.55144 14391890 14391890 9.4555233 9.4555233 Loop time of 1.06572 on 1 procs for 1000 steps with 4000 atoms Performance: 81.072 ns/day, 0.296 hours/ns, 938.330 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62571 | 0.62571 | 0.62571 | 0.0 | 58.71 Neigh | 0.060896 | 0.060896 | 0.060896 | 0.0 | 5.71 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31478 | 0.31478 | 0.31478 | 0.0 | 29.54 Other | | 0.0532 | | | 4.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5446 Ave neighs/atom = 1.3615 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942552716451, Press = 77.388772007734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 126.34568 126.34568 -3.6841094 -3.6841094 251.55144 251.55144 14391890 14391890 9.4555233 9.4555233 28000 128.57889 128.57889 -3.0452002 -3.0452002 254.63574 254.63574 16954645 16954645 8.1409484 8.1409484 Loop time of 1.00425 on 1 procs for 1000 steps with 4000 atoms Performance: 86.035 ns/day, 0.279 hours/ns, 995.771 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46868 | 0.46868 | 0.46868 | 0.0 | 46.67 Neigh | 0.099912 | 0.099912 | 0.099912 | 0.0 | 9.95 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 1.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41218 | 0.41218 | 0.41218 | 0.0 | 41.04 Other | | 0.01283 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 1.0915 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961664837312, Press = 74.4205925082066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.57889 128.57889 -3.0452002 -3.0452002 254.63574 254.63574 16954645 16954645 8.1409484 8.1409484 29000 129.87674 129.87674 -2.7932623 -2.7932623 256.65912 256.65912 19965338 19965338 6.9950978 6.9950978 Loop time of 0.73301 on 1 procs for 1000 steps with 4000 atoms Performance: 117.870 ns/day, 0.204 hours/ns, 1364.238 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39327 | 0.39327 | 0.39327 | 0.0 | 53.65 Neigh | 0.096707 | 0.096707 | 0.096707 | 0.0 | 13.19 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 1.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21872 | 0.21872 | 0.21872 | 0.0 | 29.84 Other | | 0.0133 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3776 Ave neighs/atom = 0.944 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.962323405918, Press = 71.6436270156476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.87674 129.87674 -2.7932623 -2.7932623 256.65912 256.65912 19965338 19965338 6.9950978 6.9950978 30000 127.11048 127.11048 -2.246837 -2.246837 250.25051 250.25051 23485796 23485796 5.8142289 5.8142289 Loop time of 0.460314 on 1 procs for 1000 steps with 4000 atoms Performance: 187.698 ns/day, 0.128 hours/ns, 2172.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24906 | 0.24906 | 0.24906 | 0.0 | 54.11 Neigh | 0.04047 | 0.04047 | 0.04047 | 0.0 | 8.79 Comm | 0.0098944 | 0.0098944 | 0.0098944 | 0.0 | 2.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14812 | 0.14812 | 0.14812 | 0.0 | 32.18 Other | | 0.01275 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3258 ave 3258 max 3258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3258 Ave neighs/atom = 0.8145 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934421192018, Press = 69.0415978178588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 127.11048 127.11048 -2.246837 -2.246837 250.25051 250.25051 23485796 23485796 5.8142289 5.8142289 31000 129.19731 129.19731 -2.0083198 -2.0083198 253.82618 253.82618 27626099 27626099 5.0263101 5.0263101 Loop time of 0.509522 on 1 procs for 1000 steps with 4000 atoms Performance: 169.571 ns/day, 0.142 hours/ns, 1962.624 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2698 | 0.2698 | 0.2698 | 0.0 | 52.95 Neigh | 0.043828 | 0.043828 | 0.043828 | 0.0 | 8.60 Comm | 0.009783 | 0.009783 | 0.009783 | 0.0 | 1.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.17339 | 0.17339 | 0.17339 | 0.0 | 34.03 Other | | 0.01269 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2746 ave 2746 max 2746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2746 Ave neighs/atom = 0.6865 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929422105729, Press = 66.603742950045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.19731 129.19731 -2.0083198 -2.0083198 253.82618 253.82618 27626099 27626099 5.0263101 5.0263101 32000 129.67851 129.67851 -1.5940174 -1.5940174 253.95561 253.95561 32499394 32499394 4.3119667 4.3119667 Loop time of 0.864978 on 1 procs for 1000 steps with 4000 atoms Performance: 99.887 ns/day, 0.240 hours/ns, 1156.099 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43475 | 0.43475 | 0.43475 | 0.0 | 50.26 Neigh | 0.092781 | 0.092781 | 0.092781 | 0.0 | 10.73 Comm | 0.029066 | 0.029066 | 0.029066 | 0.0 | 3.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29658 | 0.29658 | 0.29658 | 0.0 | 34.29 Other | | 0.01177 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2370 Ave neighs/atom = 0.5925 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929994425147, Press = 64.3165302363436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 129.67851 129.67851 -1.5940174 -1.5940174 253.95561 253.95561 32499394 32499394 4.3119667 4.3119667 33000 128.52103 128.52103 -1.5068941 -1.5068941 251.54784 251.54784 38235864 38235864 3.6151832 3.6151832 Loop time of 0.881291 on 1 procs for 1000 steps with 4000 atoms Performance: 98.038 ns/day, 0.245 hours/ns, 1134.699 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 64.20 Neigh | 0.066872 | 0.066872 | 0.066872 | 0.0 | 7.59 Comm | 0.008862 | 0.008862 | 0.008862 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22829 | 0.22829 | 0.22829 | 0.0 | 25.90 Other | | 0.01148 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2060 Ave neighs/atom = 0.515 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.937251973517, Press = 62.1682308636771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.52103 128.52103 -1.5068941 -1.5068941 251.54784 251.54784 38235864 38235864 3.6151832 3.6151832 34000 128.9022 128.9022 -1.2577973 -1.2577973 251.80335 251.80335 44939653 44939653 3.0512175 3.0512175 Loop time of 0.876598 on 1 procs for 1000 steps with 4000 atoms Performance: 98.563 ns/day, 0.243 hours/ns, 1140.774 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42065 | 0.42065 | 0.42065 | 0.0 | 47.99 Neigh | 0.14093 | 0.14093 | 0.14093 | 0.0 | 16.08 Comm | 0.029092 | 0.029092 | 0.029092 | 0.0 | 3.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25345 | 0.25345 | 0.25345 | 0.0 | 28.91 Other | | 0.03245 | | | 3.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1750 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1750 Ave neighs/atom = 0.4375 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.930349863308, Press = 60.1467069402182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.9022 128.9022 -1.2577973 -1.2577973 251.80335 251.80335 44939653 44939653 3.0512175 3.0512175 35000 129.40452 129.40452 -1.0460135 -1.0460135 252.36541 252.36541 52800325 52800325 2.6205667 2.6205667 Loop time of 0.85439 on 1 procs for 1000 steps with 4000 atoms Performance: 101.125 ns/day, 0.237 hours/ns, 1170.426 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39549 | 0.39549 | 0.39549 | 0.0 | 46.29 Neigh | 0.10529 | 0.10529 | 0.10529 | 0.0 | 12.32 Comm | 0.0086985 | 0.0086985 | 0.0086985 | 0.0 | 1.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29282 | 0.29282 | 0.29282 | 0.0 | 34.27 Other | | 0.05207 | | | 6.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1402 ave 1402 max 1402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1402 Ave neighs/atom = 0.3505 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932234506789, Press = 58.2430308019708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.40452 129.40452 -1.0460135 -1.0460135 252.36541 252.36541 52800325 52800325 2.6205667 2.6205667 36000 129.63765 129.63765 -0.89993986 -0.89993986 252.53382 252.53382 62062166 62062166 2.2316369 2.2316369 Loop time of 0.8727 on 1 procs for 1000 steps with 4000 atoms Performance: 99.003 ns/day, 0.242 hours/ns, 1145.869 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29273 | 0.29273 | 0.29273 | 0.0 | 33.54 Neigh | 0.13979 | 0.13979 | 0.13979 | 0.0 | 16.02 Comm | 0.028546 | 0.028546 | 0.028546 | 0.0 | 3.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 41.23 Other | | 0.05175 | | | 5.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188 Ave neighs/atom = 0.297 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.954508335396, Press = 56.4486973655318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.63765 129.63765 -0.89993986 -0.89993986 252.53382 252.53382 62062166 62062166 2.2316369 2.2316369 37000 131.15467 131.15467 -0.76449519 -0.76449519 255.20658 255.20658 72883652 72883652 1.9175751 1.9175751 Loop time of 0.635286 on 1 procs for 1000 steps with 4000 atoms Performance: 136.002 ns/day, 0.176 hours/ns, 1574.094 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25411 | 0.25411 | 0.25411 | 0.0 | 40.00 Neigh | 0.12596 | 0.12596 | 0.12596 | 0.0 | 19.83 Comm | 0.0087187 | 0.0087187 | 0.0087187 | 0.0 | 1.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.23438 | 0.23438 | 0.23438 | 0.0 | 36.89 Other | | 0.01209 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050 Ave neighs/atom = 0.2625 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961778088122, Press = 54.7545933995937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.15467 131.15467 -0.76449519 -0.76449519 255.20658 255.20658 72883652 72883652 1.9175751 1.9175751 38000 128.80781 128.80781 -0.6807561 -0.6807561 250.50441 250.50441 85604410 85604410 1.6123672 1.6123672 Loop time of 0.53025 on 1 procs for 1000 steps with 4000 atoms Performance: 162.942 ns/day, 0.147 hours/ns, 1885.903 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26592 | 0.26592 | 0.26592 | 0.0 | 50.15 Neigh | 0.072148 | 0.072148 | 0.072148 | 0.0 | 13.61 Comm | 0.0083477 | 0.0083477 | 0.0083477 | 0.0 | 1.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.17228 | 0.17228 | 0.17228 | 0.0 | 32.49 Other | | 0.01152 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 838 Ave neighs/atom = 0.2095 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972933145969, Press = 53.153752326121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 128.80781 128.80781 -0.6807561 -0.6807561 250.50441 250.50441 85604410 85604410 1.6123672 1.6123672 39000 130.98789 130.98789 -0.62915138 -0.62915138 254.62209 254.62209 1.0046776e+08 1.0046776e+08 1.3923027 1.3923027 Loop time of 0.911471 on 1 procs for 1000 steps with 4000 atoms Performance: 94.792 ns/day, 0.253 hours/ns, 1097.128 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38843 | 0.38843 | 0.38843 | 0.0 | 42.62 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 17.95 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 3.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.31891 | 0.31891 | 0.31891 | 0.0 | 34.99 Other | | 0.0119 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734 Ave neighs/atom = 0.1835 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.97005676955, Press = 51.6390456167671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.98789 130.98789 -0.62915138 -0.62915138 254.62209 254.62209 1.0046776e+08 1.0046776e+08 1.3923027 1.3923027 40000 131.38801 131.38801 -0.52482837 -0.52482837 255.19433 255.19433 1.1791744e+08 1.1791744e+08 1.1989818 1.1989818 Loop time of 0.547453 on 1 procs for 1000 steps with 4000 atoms Performance: 157.822 ns/day, 0.152 hours/ns, 1826.641 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23095 | 0.23095 | 0.23095 | 0.0 | 42.19 Neigh | 0.10863 | 0.10863 | 0.10863 | 0.0 | 19.84 Comm | 0.0079598 | 0.0079598 | 0.0079598 | 0.0 | 1.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.18875 | 0.18875 | 0.18875 | 0.0 | 34.48 Other | | 0.01113 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624 Ave neighs/atom = 0.156 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.967359512046, Press = 50.2044282729247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 131.38801 131.38801 -0.52482837 -0.52482837 255.19433 255.19433 1.1791744e+08 1.1791744e+08 1.1989818 1.1989818 41000 129.71849 129.71849 -0.39272328 -0.39272328 251.70897 251.70897 1.3832644e+08 1.3832644e+08 1.0046819 1.0046819 Loop time of 0.846614 on 1 procs for 1000 steps with 4000 atoms Performance: 102.054 ns/day, 0.235 hours/ns, 1181.176 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31808 | 0.31808 | 0.31808 | 0.0 | 37.57 Neigh | 0.15976 | 0.15976 | 0.15976 | 0.0 | 18.87 Comm | 0.0080769 | 0.0080769 | 0.0080769 | 0.0 | 0.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30979 | 0.30979 | 0.30979 | 0.0 | 36.59 Other | | 0.05087 | | | 6.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534 Ave neighs/atom = 0.1335 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.970451802492, Press = 48.8439702307996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.71849 129.71849 -0.39272328 -0.39272328 251.70897 251.70897 1.3832644e+08 1.3832644e+08 1.0046819 1.0046819 42000 130.01159 130.01159 -0.42752661 -0.42752661 252.34333 252.34333 1.6219937e+08 1.6219937e+08 0.856181 0.856181 Loop time of 0.934463 on 1 procs for 1000 steps with 4000 atoms Performance: 92.460 ns/day, 0.260 hours/ns, 1070.133 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34605 | 0.34605 | 0.34605 | 0.0 | 37.03 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 14.57 Comm | 0.030152 | 0.030152 | 0.030152 | 0.0 | 3.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41118 | 0.41118 | 0.41118 | 0.0 | 44.00 Other | | 0.01089 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 498 ave 498 max 498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436 Ave neighs/atom = 0.109 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 162199370.890071 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:02:09