# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.077997982501984*${_u_distance} variable latticeconst_converted equal 4.077997982501984*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07799798250198 Lattice spacing in x,y,z = 4.078 4.078 4.078 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000445127 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67817.3818985652 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*1*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67817.3818985652*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67817.3818985652 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.05033 ghost atom cutoff = 8.05033 binsize = 4.02516, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.05033 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 -15589.144 -15589.144 -15720 -15720 253.15 253.15 67817.382 67817.382 2060.9301 2060.9301 1000 -15449.822 -15449.822 -15583.322 -15583.322 258.26458 258.26458 68335.98 68335.98 -278.27993 -278.27993 Loop time of 20.0922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.771 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.751 | 19.751 | 19.751 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060985 | 0.060985 | 0.060985 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21965 | 0.21965 | 0.21965 | 0.0 | 1.09 Other | | 0.0603 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15449.822 -15449.822 -15583.322 -15583.322 258.26458 258.26458 68335.98 68335.98 -278.27993 -278.27993 2000 -15460.485 -15460.485 -15591.765 -15591.765 253.97102 253.97102 68315.676 68315.676 -385.61308 -385.61308 Loop time of 23.4244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.688 ns/day, 6.507 hours/ns, 42.691 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.841 | 22.841 | 22.841 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36109 | 0.36109 | 0.36109 | 0.0 | 1.54 Other | | 0.1206 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539550 ave 539550 max 539550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539550 Ave neighs/atom = 134.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15460.485 -15460.485 -15591.765 -15591.765 253.97102 253.97102 68315.676 68315.676 -385.61308 -385.61308 3000 -15458.29 -15458.29 -15587.807 -15587.807 250.55877 250.55877 68323.868 68323.868 -346.80697 -346.80697 Loop time of 21.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.464 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31055 | 0.31055 | 0.31055 | 0.0 | 1.41 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539066 ave 539066 max 539066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539066 Ave neighs/atom = 134.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15458.29 -15458.29 -15587.807 -15587.807 250.55877 250.55877 68323.868 68323.868 -346.80697 -346.80697 4000 -15458.223 -15458.223 -15591.365 -15591.365 257.5719 257.5719 68275.136 68275.136 647.22094 647.22094 Loop time of 22.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.380 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061106 | 0.061106 | 0.061106 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43461 | 0.43461 | 0.43461 | 0.0 | 1.93 Other | | 0.04055 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977 ave 5977 max 5977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539394 ave 539394 max 539394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539394 Ave neighs/atom = 134.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15458.223 -15458.223 -15591.365 -15591.365 257.5719 257.5719 68275.136 68275.136 647.22094 647.22094 5000 -15458.263 -15458.263 -15590.533 -15590.533 255.88479 255.88479 68226.927 68226.927 1913.5817 1913.5817 Loop time of 22.9592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.555 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.496 | 22.496 | 22.496 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32083 | 0.32083 | 0.32083 | 0.0 | 1.40 Other | | 0.1008 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998 ave 5998 max 5998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539412 ave 539412 max 539412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539412 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.72033889606, Press = -242.622211365418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15458.263 -15458.263 -15590.533 -15590.533 255.88479 255.88479 68226.927 68226.927 1913.5817 1913.5817 6000 -15457.264 -15457.264 -15588.464 -15588.464 253.81476 253.81476 68232.444 68232.444 1936.1486 1936.1486 Loop time of 22.32 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.803 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.972 | 21.972 | 21.972 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081096 | 0.081096 | 0.081096 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24644 | 0.24644 | 0.24644 | 0.0 | 1.10 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6004 ave 6004 max 6004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539528 ave 539528 max 539528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539528 Ave neighs/atom = 134.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.51335195192, Press = -13.4273714808105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15457.264 -15457.264 -15588.464 -15588.464 253.81476 253.81476 68232.444 68232.444 1936.1486 1936.1486 7000 -15458.736 -15458.736 -15589.873 -15589.873 253.69318 253.69318 68290.481 68290.481 366.66378 366.66378 Loop time of 20.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.602 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.73 | 19.73 | 19.73 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32781 | 0.32781 | 0.32781 | 0.0 | 1.63 Other | | 0.06049 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539558 ave 539558 max 539558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539558 Ave neighs/atom = 134.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.959273465297, Press = -4.56212509262667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15458.736 -15458.736 -15589.873 -15589.873 253.69318 253.69318 68290.481 68290.481 366.66378 366.66378 8000 -15459.229 -15459.229 -15590.476 -15590.476 253.90559 253.90559 68296.538 68296.538 134.12206 134.12206 Loop time of 24.6331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.507 ns/day, 6.843 hours/ns, 40.596 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.185 | 24.185 | 24.185 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061508 | 0.061508 | 0.061508 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36646 | 0.36646 | 0.36646 | 0.0 | 1.49 Other | | 0.02028 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539316 ave 539316 max 539316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539316 Ave neighs/atom = 134.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.976590180413, Press = -0.254906773624964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15459.229 -15459.229 -15590.476 -15590.476 253.90559 253.90559 68296.538 68296.538 134.12206 134.12206 9000 -15462.039 -15462.039 -15589.545 -15589.545 246.66805 246.66805 68343.501 68343.501 -1023.9613 -1023.9613 Loop time of 24.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.555 ns/day, 6.752 hours/ns, 41.143 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.918 | 23.918 | 23.918 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081602 | 0.081602 | 0.081602 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 1.13 Other | | 0.03037 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6014 ave 6014 max 6014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539462 ave 539462 max 539462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539462 Ave neighs/atom = 134.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.149150581771, Press = -3.43057675390452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15462.039 -15462.039 -15589.545 -15589.545 246.66805 246.66805 68343.501 68343.501 -1023.9613 -1023.9613 10000 -15458.573 -15458.573 -15591.569 -15591.569 257.2896 257.2896 68345.981 68345.981 -1213.9094 -1213.9094 Loop time of 23.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.572 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.008 | 23.008 | 23.008 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.52 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 1.36 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956 ave 5956 max 5956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539250 ave 539250 max 539250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539250 Ave neighs/atom = 134.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169995818969, Press = -2.81033787864549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15458.573 -15458.573 -15591.569 -15591.569 257.2896 257.2896 68345.981 68345.981 -1213.9094 -1213.9094 11000 -15458.614 -15458.614 -15588.787 -15588.787 251.82947 251.82947 68357.325 68357.325 -1337.6909 -1337.6909 Loop time of 23.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 3.668 ns/day, 6.542 hours/ns, 42.458 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.095 | 23.095 | 23.095 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081458 | 0.081458 | 0.081458 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32613 | 0.32613 | 0.32613 | 0.0 | 1.38 Other | | 0.05042 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539326 ave 539326 max 539326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539326 Ave neighs/atom = 134.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900448885038, Press = -3.60203186951531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15458.614 -15458.614 -15588.787 -15588.787 251.82947 251.82947 68357.325 68357.325 -1337.6909 -1337.6909 12000 -15462.82 -15462.82 -15591.764 -15591.764 249.45106 249.45106 68361.391 68361.391 -1667.4017 -1667.4017 Loop time of 23.476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.597 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.982 | 22.982 | 22.982 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06167 | 0.06167 | 0.06167 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35116 | 0.35116 | 0.35116 | 0.0 | 1.50 Other | | 0.08071 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539388 ave 539388 max 539388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539388 Ave neighs/atom = 134.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.031621575323, Press = -7.95367031668255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15462.82 -15462.82 -15591.764 -15591.764 249.45106 249.45106 68361.391 68361.391 -1667.4017 -1667.4017 13000 -15458.595 -15458.595 -15589.932 -15589.932 254.08125 254.08125 68320.47 68320.47 -456.4364 -456.4364 Loop time of 23.5455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.540 hours/ns, 42.471 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.1 | 23.1 | 23.1 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081169 | 0.081169 | 0.081169 | 0.0 | 0.34 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34413 | 0.34413 | 0.34413 | 0.0 | 1.46 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539214 ave 539214 max 539214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539214 Ave neighs/atom = 134.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.880380111076, Press = -6.00343692996825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15458.595 -15458.595 -15589.932 -15589.932 254.08125 254.08125 68320.47 68320.47 -456.4364 -456.4364 14000 -15457.77 -15457.77 -15589.639 -15589.639 255.10803 255.10803 68282.384 68282.384 544.92573 544.92573 Loop time of 23.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.677 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041498 | 0.041498 | 0.041498 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32725 | 0.32725 | 0.32725 | 0.0 | 1.40 Other | | 0.04053 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539414 ave 539414 max 539414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539414 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.897507399949, Press = -4.74706368067515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15457.77 -15457.77 -15589.639 -15589.639 255.10803 255.10803 68282.384 68282.384 544.92573 544.92573 15000 -15456.133 -15456.133 -15589.154 -15589.154 257.33891 257.33891 68255.994 68255.994 1276.7756 1276.7756 Loop time of 23.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.494 hours/ns, 42.775 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.778 | 22.778 | 22.778 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061131 | 0.061131 | 0.061131 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49863 | 0.49863 | 0.49863 | 0.0 | 2.13 Other | | 0.04056 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5979 ave 5979 max 5979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539428 ave 539428 max 539428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539428 Ave neighs/atom = 134.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885595693163, Press = -3.82274140786104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15456.133 -15456.133 -15589.154 -15589.154 257.33891 257.33891 68255.994 68255.994 1276.7756 1276.7756 16000 -15464.719 -15464.719 -15592.164 -15592.164 246.5522 246.5522 68280.66 68280.66 358.42095 358.42095 Loop time of 23.7196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.643 ns/day, 6.589 hours/ns, 42.159 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.308 | 23.308 | 23.308 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062176 | 0.062176 | 0.062176 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32845 | 0.32845 | 0.32845 | 0.0 | 1.38 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539456 ave 539456 max 539456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539456 Ave neighs/atom = 134.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808446818793, Press = -2.54145657156181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15464.719 -15464.719 -15592.164 -15592.164 246.5522 246.5522 68280.66 68280.66 358.42095 358.42095 17000 -15456.698 -15456.698 -15589.374 -15589.374 256.67012 256.67012 68299.045 68299.045 188.85086 188.85086 Loop time of 23.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.516 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.204 | 23.204 | 23.204 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23441 | 0.23441 | 0.23441 | 0.0 | 1.00 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539380 ave 539380 max 539380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539380 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854248760448, Press = -2.99568823170039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15456.698 -15456.698 -15589.374 -15589.374 256.67012 256.67012 68299.045 68299.045 188.85086 188.85086 18000 -15460.108 -15460.108 -15590.588 -15590.588 252.42253 252.42253 68295.307 68295.307 152.67827 152.67827 Loop time of 25.0984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.442 ns/day, 6.972 hours/ns, 39.843 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.734 | 24.734 | 24.734 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065563 | 0.065563 | 0.065563 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 1.11 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539332 ave 539332 max 539332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539332 Ave neighs/atom = 134.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960201268945, Press = -1.71756395386041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15460.108 -15460.108 -15590.588 -15590.588 252.42253 252.42253 68295.307 68295.307 152.67827 152.67827 19000 -15454.602 -15454.602 -15587.894 -15587.894 257.86108 257.86108 68304.213 68304.213 197.76208 197.76208 Loop time of 28.2838 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.356 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.636 | 27.636 | 27.636 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090971 | 0.090971 | 0.090971 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51676 | 0.51676 | 0.51676 | 0.0 | 1.83 Other | | 0.0403 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539444 ave 539444 max 539444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539444 Ave neighs/atom = 134.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965040456811, Press = -0.957355462869816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15454.602 -15454.602 -15587.894 -15587.894 257.86108 257.86108 68304.213 68304.213 197.76208 197.76208 20000 -15456.378 -15456.378 -15587.739 -15587.739 254.12707 254.12707 68338.068 68338.068 -701.29704 -701.29704 Loop time of 27.927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.808 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.338 | 27.338 | 27.338 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061175 | 0.061175 | 0.061175 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40783 | 0.40783 | 0.40783 | 0.0 | 1.46 Other | | 0.1204 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539452 ave 539452 max 539452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539452 Ave neighs/atom = 134.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077440521148, Press = -2.05882827236657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15456.378 -15456.378 -15587.739 -15587.739 254.12707 254.12707 68338.068 68338.068 -701.29704 -701.29704 21000 -15462.33 -15462.33 -15589.842 -15589.842 246.68013 246.68013 68373.091 68373.091 -1763.2873 -1763.2873 Loop time of 26.9787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.494 hours/ns, 37.066 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.57 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34536 | 0.34536 | 0.34536 | 0.0 | 1.28 Other | | 0.02102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539348 ave 539348 max 539348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539348 Ave neighs/atom = 134.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.030601888693, Press = -3.42131772994765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15462.33 -15462.33 -15589.842 -15589.842 246.68013 246.68013 68373.091 68373.091 -1763.2873 -1763.2873 22000 -15457.542 -15457.542 -15589.891 -15589.891 256.03948 256.03948 68352.711 68352.711 -1242.7794 -1242.7794 Loop time of 28.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.678 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.269 | 28.269 | 28.269 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14094 | 0.14094 | 0.14094 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33615 | 0.33615 | 0.33615 | 0.0 | 1.17 Other | | 0.09018 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539316 ave 539316 max 539316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539316 Ave neighs/atom = 134.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.999047731431, Press = -2.94401309519096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15457.542 -15457.542 -15589.891 -15589.891 256.03948 256.03948 68352.711 68352.711 -1242.7794 -1242.7794 23000 -15458.513 -15458.513 -15588.142 -15588.142 250.77649 250.77649 68336.863 68336.863 -695.43657 -695.43657 Loop time of 28.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.523 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.457 | 28.457 | 28.457 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081085 | 0.081085 | 0.081085 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.388 | 0.388 | 0.388 | 0.0 | 1.34 Other | | 0.04038 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539306 ave 539306 max 539306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539306 Ave neighs/atom = 134.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.92423230243, Press = -2.33713861594589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15458.513 -15458.513 -15588.142 -15588.142 250.77649 250.77649 68336.863 68336.863 -695.43657 -695.43657 24000 -15457.353 -15457.353 -15588.389 -15588.389 253.49707 253.49707 68298.519 68298.519 254.65902 254.65902 Loop time of 27.7399 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.706 hours/ns, 36.049 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.107 | 27.107 | 27.107 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44069 | 0.44069 | 0.44069 | 0.0 | 1.59 Other | | 0.08094 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5983 ave 5983 max 5983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539360 ave 539360 max 539360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539360 Ave neighs/atom = 134.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90819107453, Press = -1.39066409133158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15457.353 -15457.353 -15588.389 -15588.389 253.49707 253.49707 68298.519 68298.519 254.65902 254.65902 25000 -15457.478 -15457.478 -15590.05 -15590.05 256.46922 256.46922 68291.762 68291.762 298.69792 298.69792 Loop time of 28.12 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.811 hours/ns, 35.562 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.676 | 27.676 | 27.676 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081414 | 0.081414 | 0.081414 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32218 | 0.32218 | 0.32218 | 0.0 | 1.15 Other | | 0.04061 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539490 ave 539490 max 539490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539490 Ave neighs/atom = 134.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906043461514, Press = -1.74889153035019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15457.478 -15457.478 -15590.05 -15590.05 256.46922 256.46922 68291.762 68291.762 298.69792 298.69792 26000 -15461.049 -15461.049 -15593.018 -15593.018 255.30123 255.30123 68259.564 68259.564 820.82615 820.82615 Loop time of 26.9069 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.165 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26641 | 0.26641 | 0.26641 | 0.0 | 0.99 Other | | 0.1004 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539444 ave 539444 max 539444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539444 Ave neighs/atom = 134.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900180985899, Press = -0.942907446403378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15461.049 -15461.049 -15593.018 -15593.018 255.30123 255.30123 68259.564 68259.564 820.82615 820.82615 27000 -15456.202 -15456.202 -15590.499 -15590.499 259.80692 259.80692 68329.454 68329.454 -609.68889 -609.68889 Loop time of 26.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.288 hours/ns, 38.114 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25801 | 0.25801 | 0.25801 | 0.0 | 0.98 Other | | 0.06022 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539594 ave 539594 max 539594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539594 Ave neighs/atom = 134.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882267944406, Press = -0.230933806547959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15456.202 -15456.202 -15590.499 -15590.499 259.80692 259.80692 68329.454 68329.454 -609.68889 -609.68889 28000 -15460.989 -15460.989 -15589.861 -15589.861 249.31057 249.31057 68351.226 68351.226 -1226.4835 -1226.4835 Loop time of 25.6982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.913 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.146 | 25.146 | 25.146 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080856 | 0.080856 | 0.080856 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39145 | 0.39145 | 0.39145 | 0.0 | 1.52 Other | | 0.08024 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539306 ave 539306 max 539306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539306 Ave neighs/atom = 134.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887561230286, Press = -1.35081431559549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15460.989 -15460.989 -15589.861 -15589.861 249.31057 249.31057 68351.226 68351.226 -1226.4835 -1226.4835 29000 -15454.102 -15454.102 -15588.169 -15588.169 259.36251 259.36251 68342.227 68342.227 -778.05624 -778.05624 Loop time of 23.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.593 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069231 | 0.069231 | 0.069231 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3608 | 0.3608 | 0.3608 | 0.0 | 1.54 Other | | 0.07057 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539256 ave 539256 max 539256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539256 Ave neighs/atom = 134.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.891289003734, Press = -1.60450778057518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15454.102 -15454.102 -15588.169 -15588.169 259.36251 259.36251 68342.227 68342.227 -778.05624 -778.05624 30000 -15459.49 -15459.49 -15590.263 -15590.263 252.98929 252.98929 68317.382 68317.382 -427.8829 -427.8829 Loop time of 23.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.498 hours/ns, 42.747 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081092 | 0.081092 | 0.081092 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3208 | 0.3208 | 0.3208 | 0.0 | 1.37 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539268 ave 539268 max 539268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539268 Ave neighs/atom = 134.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922463857304, Press = -1.93560657104856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15459.49 -15459.49 -15590.263 -15590.263 252.98929 252.98929 68317.382 68317.382 -427.8829 -427.8829 31000 -15459.197 -15459.197 -15589.172 -15589.172 251.44607 251.44607 68323.601 68323.601 -476.157 -476.157 Loop time of 23.1752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.150 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30501 | 0.30501 | 0.30501 | 0.0 | 1.32 Other | | 0.08041 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5987 ave 5987 max 5987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539468 ave 539468 max 539468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539468 Ave neighs/atom = 134.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.937967531481, Press = -2.60203869060579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15459.197 -15459.197 -15589.172 -15589.172 251.44607 251.44607 68323.601 68323.601 -476.157 -476.157 32000 -15457.053 -15457.053 -15588.787 -15588.787 254.84848 254.84848 68260.635 68260.635 1228.6294 1228.6294 Loop time of 22.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.816 ns/day, 6.289 hours/ns, 44.168 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.031 | 22.031 | 22.031 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090887 | 0.090887 | 0.090887 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47875 | 0.47875 | 0.47875 | 0.0 | 2.11 Other | | 0.04033 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977 ave 5977 max 5977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539446 ave 539446 max 539446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539446 Ave neighs/atom = 134.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.966190467983, Press = -2.03401290217923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15457.053 -15457.053 -15588.787 -15588.787 254.84848 254.84848 68260.635 68260.635 1228.6294 1228.6294 33000 -15460.231 -15460.231 -15588.755 -15588.755 248.63853 248.63853 68268.039 68268.039 945.8173 945.8173 Loop time of 20.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.774 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.644 | 19.644 | 19.644 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060577 | 0.060577 | 0.060577 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31614 | 0.31614 | 0.31614 | 0.0 | 1.57 Other | | 0.07004 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539312 ave 539312 max 539312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539312 Ave neighs/atom = 134.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.93511641023, Press = -1.3757513455501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15460.231 -15460.231 -15588.755 -15588.755 248.63853 248.63853 68268.039 68268.039 945.8173 945.8173 34000 -15459.551 -15459.551 -15590.782 -15590.782 253.87392 253.87392 68293.265 68293.265 220.16252 220.16252 Loop time of 16.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 5.258 ns/day, 4.565 hours/ns, 60.854 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.045 | 16.045 | 16.045 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22542 | 0.22542 | 0.22542 | 0.0 | 1.37 Other | | 0.02033 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539524 ave 539524 max 539524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539524 Ave neighs/atom = 134.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.9571739636, Press = -0.835465413911329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15459.551 -15459.551 -15590.782 -15590.782 253.87392 253.87392 68293.265 68293.265 220.16252 220.16252 35000 -15458.971 -15458.971 -15592.424 -15592.424 258.17383 258.17383 68285.425 68285.425 272.87384 272.87384 Loop time of 22.1547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.137 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061066 | 0.061066 | 0.061066 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32713 | 0.32713 | 0.32713 | 0.0 | 1.48 Other | | 0.03016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539378 ave 539378 max 539378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539378 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913880680763, Press = -0.964643113613446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15458.971 -15458.971 -15592.424 -15592.424 258.17383 258.17383 68285.425 68285.425 272.87384 272.87384 36000 -15459.138 -15459.138 -15589.087 -15589.087 251.39424 251.39424 68314.286 68314.286 -230.24341 -230.24341 Loop time of 19.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.285 hours/ns, 52.564 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.678 | 18.678 | 18.678 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06092 | 0.06092 | 0.06092 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2442 | 0.2442 | 0.2442 | 0.0 | 1.28 Other | | 0.04125 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539484 ave 539484 max 539484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539484 Ave neighs/atom = 134.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942794211528, Press = -0.73766729568211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15459.138 -15459.138 -15589.087 -15589.087 251.39424 251.39424 68314.286 68314.286 -230.24341 -230.24341 37000 -15457.038 -15457.038 -15588.939 -15588.939 255.17295 255.17295 68361.555 68361.555 -1412.9174 -1412.9174 Loop time of 18.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.913 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041429 | 0.041429 | 0.041429 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26697 | 0.26697 | 0.26697 | 0.0 | 1.47 Other | | 0.02052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976 ave 5976 max 5976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539470 ave 539470 max 539470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539470 Ave neighs/atom = 134.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.976822177969, Press = -0.427428870055157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15457.038 -15457.038 -15588.939 -15588.939 255.17295 255.17295 68361.555 68361.555 -1412.9174 -1412.9174 38000 -15461.38 -15461.38 -15590.522 -15590.522 249.83452 249.83452 68373.184 68373.184 -1871.4923 -1871.4923 Loop time of 18.8741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.243 hours/ns, 52.983 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.526 | 18.526 | 18.526 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 1.30 Other | | 0.0405 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539444 ave 539444 max 539444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539444 Ave neighs/atom = 134.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960029331661, Press = -0.994318281277383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15461.38 -15461.38 -15590.522 -15590.522 249.83452 249.83452 68373.184 68373.184 -1871.4923 -1871.4923 39000 -15452.738 -15452.738 -15587.337 -15587.337 260.3901 260.3901 68350.04 68350.04 -931.85651 -931.85651 Loop time of 18.3466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.506 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081176 | 0.081176 | 0.081176 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29274 | 0.29274 | 0.29274 | 0.0 | 1.60 Other | | 0.02013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002 ave 6002 max 6002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539254 ave 539254 max 539254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539254 Ave neighs/atom = 134.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996142885215, Press = -1.12814299300634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15452.738 -15452.738 -15587.337 -15587.337 260.3901 260.3901 68350.04 68350.04 -931.85651 -931.85651 40000 -15461.522 -15461.522 -15590.395 -15590.395 249.31505 249.31505 68323.024 68323.024 -559.40464 -559.40464 Loop time of 18.1098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.219 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.69 | 17.69 | 17.69 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074103 | 0.074103 | 0.074103 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28573 | 0.28573 | 0.28573 | 0.0 | 1.58 Other | | 0.06036 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539348 ave 539348 max 539348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539348 Ave neighs/atom = 134.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010001811716, Press = -1.16321181484752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15461.522 -15461.522 -15590.395 -15590.395 249.31505 249.31505 68323.024 68323.024 -559.40464 -559.40464 41000 -15457.833 -15457.833 -15587.343 -15587.343 250.54544 250.54544 68363.037 68363.037 -1291.1748 -1291.1748 Loop time of 20.3046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.250 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.907 | 19.907 | 19.907 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073251 | 0.073251 | 0.073251 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30388 | 0.30388 | 0.30388 | 0.0 | 1.50 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5986 ave 5986 max 5986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539408 ave 539408 max 539408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539408 Ave neighs/atom = 134.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.015758583641, Press = -1.48265536810849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15457.833 -15457.833 -15587.343 -15587.343 250.54544 250.54544 68363.037 68363.037 -1291.1748 -1291.1748 42000 -15459.325 -15459.325 -15588.303 -15588.303 249.51565 249.51565 68330.576 68330.576 -494.11875 -494.11875 Loop time of 18.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.226 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.793 | 17.793 | 17.793 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 1.40 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539322 ave 539322 max 539322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539322 Ave neighs/atom = 134.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.029922572172, Press = -1.4752483526713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15459.325 -15459.325 -15588.303 -15588.303 249.51565 249.51565 68330.576 68330.576 -494.11875 -494.11875 43000 -15456.72 -15456.72 -15589.029 -15589.029 255.96103 255.96103 68287.261 68287.261 558.59718 558.59718 Loop time of 16.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.987 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20458 | 0.20458 | 0.20458 | 0.0 | 1.27 Other | | 0.04023 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539302 ave 539302 max 539302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539302 Ave neighs/atom = 134.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077441792289, Press = -1.38642947047697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15456.72 -15456.72 -15589.029 -15589.029 255.96103 255.96103 68287.261 68287.261 558.59718 558.59718 44000 -15458.201 -15458.201 -15587.604 -15587.604 250.33847 250.33847 68286.787 68286.787 556.1725 556.1725 Loop time of 17.337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.984 ns/day, 4.816 hours/ns, 57.680 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.094 | 17.094 | 17.094 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06075 | 0.06075 | 0.06075 | 0.0 | 0.35 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.94 Other | | 0.02 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539456 ave 539456 max 539456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539456 Ave neighs/atom = 134.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.078811924348, Press = -0.921704042783589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15458.201 -15458.201 -15587.604 -15587.604 250.33847 250.33847 68286.787 68286.787 556.1725 556.1725 45000 -15457.491 -15457.491 -15590.327 -15590.327 256.98038 256.98038 68264.849 68264.849 1001.7298 1001.7298 Loop time of 16.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 5.248 ns/day, 4.574 hours/ns, 60.736 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20252 | 0.20252 | 0.20252 | 0.0 | 1.23 Other | | 0.01994 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539514 ave 539514 max 539514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539514 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.115630874729, Press = -0.940843842011212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15457.491 -15457.491 -15590.327 -15590.327 256.98038 256.98038 68264.849 68264.849 1001.7298 1001.7298 46000 -15462.327 -15462.327 -15590.464 -15590.464 247.89018 247.89018 68273.657 68273.657 647.10335 647.10335 Loop time of 18.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.592 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.971 | 17.971 | 17.971 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26513 | 0.26513 | 0.26513 | 0.0 | 1.45 Other | | 0.02018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003 ave 6003 max 6003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539378 ave 539378 max 539378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539378 Ave neighs/atom = 134.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.122103417047, Press = -0.799522399018467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15462.327 -15462.327 -15590.464 -15590.464 247.89018 247.89018 68273.657 68273.657 647.10335 647.10335 47000 -15462.447 -15462.447 -15592.882 -15592.882 252.33492 252.33492 68257.819 68257.819 841.89087 841.89087 Loop time of 19.1778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.144 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071037 | 0.071037 | 0.071037 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26475 | 0.26475 | 0.26475 | 0.0 | 1.38 Other | | 0.04031 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539492 ave 539492 max 539492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539492 Ave neighs/atom = 134.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124972570263, Press = -0.487249585182429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15462.447 -15462.447 -15592.882 -15592.882 252.33492 252.33492 68257.819 68257.819 841.89087 841.89087 48000 -15453.392 -15453.392 -15589.072 -15589.072 262.48253 262.48253 68307.039 68307.039 39.1346 39.1346 Loop time of 21.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.028 ns/day, 5.959 hours/ns, 46.616 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.065 | 21.065 | 21.065 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060834 | 0.060834 | 0.060834 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26535 | 0.26535 | 0.26535 | 0.0 | 1.24 Other | | 0.06019 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6004 ave 6004 max 6004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539488 ave 539488 max 539488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539488 Ave neighs/atom = 134.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.131268368983, Press = -0.971736594950628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15453.392 -15453.392 -15589.072 -15589.072 262.48253 262.48253 68307.039 68307.039 39.1346 39.1346 49000 -15463.253 -15463.253 -15593.247 -15593.247 251.48268 251.48268 68277.926 68277.926 293.62758 293.62758 Loop time of 22.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.032 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.23 | 22.23 | 22.23 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041533 | 0.041533 | 0.041533 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37899 | 0.37899 | 0.37899 | 0.0 | 1.67 Other | | 0.06031 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539482 ave 539482 max 539482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539482 Ave neighs/atom = 134.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.141401072086, Press = -0.821624749304415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15463.253 -15463.253 -15593.247 -15593.247 251.48268 251.48268 68277.926 68277.926 293.62758 293.62758 50000 -15457.692 -15457.692 -15590.861 -15590.861 257.62446 257.62446 68298.194 68298.194 40.601316 40.601316 Loop time of 21.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.275 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31497 | 0.31497 | 0.31497 | 0.0 | 1.46 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539498 ave 539498 max 539498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539498 Ave neighs/atom = 134.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.135773188401, Press = -0.965117077314424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15457.692 -15457.692 -15590.861 -15590.861 257.62446 257.62446 68298.194 68298.194 40.601316 40.601316 51000 -15456.269 -15456.269 -15587.856 -15587.856 254.56385 254.56385 68279.502 68279.502 766.52861 766.52861 Loop time of 21.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.274 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.11 | 21.11 | 21.11 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37845 | 0.37845 | 0.37845 | 0.0 | 1.75 Other | | 0.02072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539336 ave 539336 max 539336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539336 Ave neighs/atom = 134.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153160809859, Press = -1.08089114081403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15456.269 -15456.269 -15587.856 -15587.856 254.56385 254.56385 68279.502 68279.502 766.52861 766.52861 52000 -15458.644 -15458.644 -15588.767 -15588.767 251.73024 251.73024 68280.042 68280.042 663.13678 663.13678 Loop time of 19.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.333 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2741 | 0.2741 | 0.2741 | 0.0 | 1.38 Other | | 0.06029 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976 ave 5976 max 5976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539462 ave 539462 max 539462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539462 Ave neighs/atom = 134.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.154971851905, Press = -0.484694304452419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15458.644 -15458.644 -15588.767 -15588.767 251.73024 251.73024 68280.042 68280.042 663.13678 663.13678 53000 -15460.952 -15460.952 -15590.33 -15590.33 250.28944 250.28944 68269.121 68269.121 798.23441 798.23441 Loop time of 20.98 on 1 procs for 1000 steps with 4000 atoms Performance: 4.118 ns/day, 5.828 hours/ns, 47.664 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.533 | 20.533 | 20.533 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081054 | 0.081054 | 0.081054 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32548 | 0.32548 | 0.32548 | 0.0 | 1.55 Other | | 0.04036 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539456 ave 539456 max 539456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539456 Ave neighs/atom = 134.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 68304.057806141 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0