# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.40011 6.40011 6.40011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.0011 64.0011 64.0011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000338078 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.142 | 4.142 | 4.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16155.472 -16155.472 -16286.328 -16286.328 253.15 253.15 262157.26 262157.26 334186.62 334186.62 1000 -14591.356 -14591.356 -14672.117 -14672.117 156.23802 156.23802 475442.94 475442.94 1464.4386 1464.4386 Loop time of 11.6288 on 1 procs for 1000 steps with 4000 atoms Performance: 7.430 ns/day, 3.230 hours/ns, 85.993 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 92.51 Neigh | 0.36555 | 0.36555 | 0.36555 | 0.0 | 3.14 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 1.13 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 3.06 Other | | 0.01693 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 23.107 Neighbor list builds = 22 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14591.356 -14591.356 -14672.117 -14672.117 156.23802 156.23802 475442.94 475442.94 1464.4386 1464.4386 2000 -14532.914 -14532.914 -14664.717 -14664.717 254.9818 254.9818 679146.28 679146.28 1014.6439 1014.6439 Loop time of 8.34659 on 1 procs for 1000 steps with 4000 atoms Performance: 10.352 ns/day, 2.318 hours/ns, 119.809 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7642 | 7.7642 | 7.7642 | 0.0 | 93.02 Neigh | 0.19019 | 0.19019 | 0.19019 | 0.0 | 2.28 Comm | 0.089138 | 0.089138 | 0.089138 | 0.0 | 1.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26631 | 0.26631 | 0.26631 | 0.0 | 3.19 Other | | 0.03669 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71424 ave 71424 max 71424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71424 Ave neighs/atom = 17.856 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.169 | 4.169 | 4.169 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14532.914 -14532.914 -14664.717 -14664.717 254.9818 254.9818 679146.28 679146.28 1014.6439 1014.6439 3000 -14514.18 -14514.18 -14644.936 -14644.936 252.9557 252.9557 871429.26 871429.26 492.95895 492.95895 Loop time of 6.70299 on 1 procs for 1000 steps with 4000 atoms Performance: 12.890 ns/day, 1.862 hours/ns, 149.187 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0886 | 6.0886 | 6.0886 | 0.0 | 90.83 Neigh | 0.17715 | 0.17715 | 0.17715 | 0.0 | 2.64 Comm | 0.065011 | 0.065011 | 0.065011 | 0.0 | 0.97 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35584 | 0.35584 | 0.35584 | 0.0 | 5.31 Other | | 0.01638 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57662 ave 57662 max 57662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57662 Ave neighs/atom = 14.4155 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14514.18 -14514.18 -14644.936 -14644.936 252.9557 252.9557 871429.26 871429.26 492.95895 492.95895 4000 -14500.015 -14500.015 -14630.473 -14630.473 252.38018 252.38018 1067111.8 1067111.8 305.05441 305.05441 Loop time of 5.80861 on 1 procs for 1000 steps with 4000 atoms Performance: 14.874 ns/day, 1.614 hours/ns, 172.158 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0632 | 5.0632 | 5.0632 | 0.0 | 87.17 Neigh | 0.15855 | 0.15855 | 0.15855 | 0.0 | 2.73 Comm | 0.063649 | 0.063649 | 0.063649 | 0.0 | 1.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 7.69 Other | | 0.07644 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2661 ave 2661 max 2661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46916 ave 46916 max 46916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46916 Ave neighs/atom = 11.729 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.2 | 4.2 | 4.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14500.015 -14500.015 -14630.473 -14630.473 252.38018 252.38018 1067111.8 1067111.8 305.05441 305.05441 5000 -14493.116 -14493.116 -14623.527 -14623.527 252.28826 252.28826 1277288.4 1277288.4 223.25089 223.25089 Loop time of 4.95996 on 1 procs for 1000 steps with 4000 atoms Performance: 17.419 ns/day, 1.378 hours/ns, 201.615 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1856 | 4.1856 | 4.1856 | 0.0 | 84.39 Neigh | 0.14569 | 0.14569 | 0.14569 | 0.0 | 2.94 Comm | 0.081969 | 0.081969 | 0.081969 | 0.0 | 1.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51072 | 0.51072 | 0.51072 | 0.0 | 10.30 Other | | 0.03593 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39180 ave 39180 max 39180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39180 Ave neighs/atom = 9.795 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068722046638, Press = 218.620205257882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.209 | 4.209 | 4.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14493.116 -14493.116 -14623.527 -14623.527 252.28826 252.28826 1277288.4 1277288.4 223.25089 223.25089 6000 -14484.97 -14484.97 -14616.405 -14616.405 254.26865 254.26865 1507086.3 1507086.3 158.03897 158.03897 Loop time of 4.33132 on 1 procs for 1000 steps with 4000 atoms Performance: 19.948 ns/day, 1.203 hours/ns, 230.877 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6034 | 3.6034 | 3.6034 | 0.0 | 83.19 Neigh | 0.15208 | 0.15208 | 0.15208 | 0.0 | 3.51 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 0.93 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49948 | 0.49948 | 0.49948 | 0.0 | 11.53 Other | | 0.03585 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2309 ave 2309 max 2309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33300 ave 33300 max 33300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33300 Ave neighs/atom = 8.325 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.951759890022, Press = 190.440758712489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.219 | 4.219 | 4.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14484.97 -14484.97 -14616.405 -14616.405 254.26865 254.26865 1507086.3 1507086.3 158.03897 158.03897 7000 -14479.257 -14479.257 -14612.943 -14612.943 258.62429 258.62429 1757660.9 1757660.9 125.81983 125.81983 Loop time of 3.9782 on 1 procs for 1000 steps with 4000 atoms Performance: 21.718 ns/day, 1.105 hours/ns, 251.370 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.373 | 3.373 | 3.373 | 0.0 | 84.79 Neigh | 0.10928 | 0.10928 | 0.10928 | 0.0 | 2.75 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 1.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4204 | 0.4204 | 0.4204 | 0.0 | 10.57 Other | | 0.0358 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28460 ave 28460 max 28460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28460 Ave neighs/atom = 7.115 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.091322469961, Press = 167.639124247919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14479.257 -14479.257 -14612.943 -14612.943 258.62429 258.62429 1757660.9 1757660.9 125.81983 125.81983 8000 -14476.334 -14476.334 -14608.535 -14608.535 255.75285 255.75285 2036164.7 2036164.7 100.51595 100.51595 Loop time of 3.73906 on 1 procs for 1000 steps with 4000 atoms Performance: 23.107 ns/day, 1.039 hours/ns, 267.447 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1205 | 3.1205 | 3.1205 | 0.0 | 83.46 Neigh | 0.10237 | 0.10237 | 0.10237 | 0.0 | 2.74 Comm | 0.038859 | 0.038859 | 0.038859 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4614 | 0.4614 | 0.4614 | 0.0 | 12.34 Other | | 0.01589 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2045 ave 2045 max 2045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24356 ave 24356 max 24356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24356 Ave neighs/atom = 6.089 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.207062736891, Press = 149.801018887084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14476.334 -14476.334 -14608.535 -14608.535 255.75285 255.75285 2036164.7 2036164.7 100.51595 100.51595 9000 -14476.534 -14476.534 -14606.365 -14606.365 251.16747 251.16747 2342064 2342064 81.507195 81.507195 Loop time of 3.54049 on 1 procs for 1000 steps with 4000 atoms Performance: 24.403 ns/day, 0.983 hours/ns, 282.447 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.791 | 2.791 | 2.791 | 0.0 | 78.83 Neigh | 0.13604 | 0.13604 | 0.13604 | 0.0 | 3.84 Comm | 0.038166 | 0.038166 | 0.038166 | 0.0 | 1.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53944 | 0.53944 | 0.53944 | 0.0 | 15.24 Other | | 0.03577 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1924 ave 1924 max 1924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20918 ave 20918 max 20918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20918 Ave neighs/atom = 5.2295 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142420203863, Press = 135.318724658083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.266 | 4.266 | 4.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14476.534 -14476.534 -14606.365 -14606.365 251.16747 251.16747 2342064 2342064 81.507195 81.507195 10000 -14472.622 -14472.622 -14603.625 -14603.625 253.43322 253.43322 2689755.8 2689755.8 64.714054 64.714054 Loop time of 3.14166 on 1 procs for 1000 steps with 4000 atoms Performance: 27.501 ns/day, 0.873 hours/ns, 318.303 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3764 | 2.3764 | 2.3764 | 0.0 | 75.64 Neigh | 0.076421 | 0.076421 | 0.076421 | 0.0 | 2.43 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 1.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61689 | 0.61689 | 0.61689 | 0.0 | 19.64 Other | | 0.03507 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1870 ave 1870 max 1870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18490 ave 18490 max 18490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18490 Ave neighs/atom = 4.6225 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086059624489, Press = 123.730033944188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.28 | 4.28 | 4.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14472.622 -14472.622 -14603.625 -14603.625 253.43322 253.43322 2689755.8 2689755.8 64.714054 64.714054 11000 -14470.026 -14470.026 -14602.653 -14602.653 256.57762 256.57762 3080120.6 3080120.6 58.839453 58.839453 Loop time of 2.76781 on 1 procs for 1000 steps with 4000 atoms Performance: 31.216 ns/day, 0.769 hours/ns, 361.296 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0223 | 2.0223 | 2.0223 | 0.0 | 73.07 Neigh | 0.093038 | 0.093038 | 0.093038 | 0.0 | 3.36 Comm | 0.096589 | 0.096589 | 0.096589 | 0.0 | 3.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5206 | 0.5206 | 0.5206 | 0.0 | 18.81 Other | | 0.03523 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1764 ave 1764 max 1764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16132 ave 16132 max 16132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16132 Ave neighs/atom = 4.033 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129148465927, Press = 113.936225651234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14470.026 -14470.026 -14602.653 -14602.653 256.57762 256.57762 3080120.6 3080120.6 58.839453 58.839453 12000 -14470.521 -14470.521 -14601.481 -14601.481 253.3521 253.3521 3509443.5 3509443.5 52.073097 52.073097 Loop time of 2.66642 on 1 procs for 1000 steps with 4000 atoms Performance: 32.403 ns/day, 0.741 hours/ns, 375.035 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2141 | 2.2141 | 2.2141 | 0.0 | 83.04 Neigh | 0.11367 | 0.11367 | 0.11367 | 0.0 | 4.26 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30739 | 0.30739 | 0.30739 | 0.0 | 11.53 Other | | 0.01529 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14056 ave 14056 max 14056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14056 Ave neighs/atom = 3.514 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152113404147, Press = 105.387431396952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14470.521 -14470.521 -14601.481 -14601.481 253.3521 253.3521 3509443.5 3509443.5 52.073097 52.073097 13000 -14469.925 -14469.925 -14599.833 -14599.833 251.3162 251.3162 3986296 3986296 40.823801 40.823801 Loop time of 1.68601 on 1 procs for 1000 steps with 4000 atoms Performance: 51.245 ns/day, 0.468 hours/ns, 593.116 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2946 | 1.2946 | 1.2946 | 0.0 | 76.78 Neigh | 0.093557 | 0.093557 | 0.093557 | 0.0 | 5.55 Comm | 0.01519 | 0.01519 | 0.01519 | 0.0 | 0.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26804 | 0.26804 | 0.26804 | 0.0 | 15.90 Other | | 0.01464 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1601 ave 1601 max 1601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12132 ave 12132 max 12132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12132 Ave neighs/atom = 3.033 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.116507135224, Press = 97.8663361632247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.36 | 4.36 | 4.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14469.925 -14469.925 -14599.833 -14599.833 251.3162 251.3162 3986296 3986296 40.823801 40.823801 14000 -14466.935 -14466.935 -14598.814 -14598.814 255.13003 255.13003 4522546.6 4522546.6 36.041996 36.041996 Loop time of 2.45827 on 1 procs for 1000 steps with 4000 atoms Performance: 35.147 ns/day, 0.683 hours/ns, 406.790 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0064 | 2.0064 | 2.0064 | 0.0 | 81.62 Neigh | 0.072552 | 0.072552 | 0.072552 | 0.0 | 2.95 Comm | 0.065027 | 0.065027 | 0.065027 | 0.0 | 2.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29938 | 0.29938 | 0.29938 | 0.0 | 12.18 Other | | 0.01484 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1508 ave 1508 max 1508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10776 ave 10776 max 10776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10776 Ave neighs/atom = 2.694 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104870349541, Press = 91.345461953616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14466.935 -14466.935 -14598.814 -14598.814 255.13003 255.13003 4522546.6 4522546.6 36.041996 36.041996 15000 -14465.53 -14465.53 -14597.684 -14597.684 255.66114 255.66114 5129203.1 5129203.1 30.845367 30.845367 Loop time of 2.76921 on 1 procs for 1000 steps with 4000 atoms Performance: 31.200 ns/day, 0.769 hours/ns, 361.114 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0428 | 2.0428 | 2.0428 | 0.0 | 73.77 Neigh | 0.090302 | 0.090302 | 0.090302 | 0.0 | 3.26 Comm | 0.064639 | 0.064639 | 0.064639 | 0.0 | 2.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49635 | 0.49635 | 0.49635 | 0.0 | 17.92 Other | | 0.0751 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1437 ave 1437 max 1437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9626 ave 9626 max 9626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9626 Ave neighs/atom = 2.4065 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.133218953794, Press = 85.6332938774732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14465.53 -14465.53 -14597.684 -14597.684 255.66114 255.66114 5129203.1 5129203.1 30.845367 30.845367 16000 -14466.741 -14466.741 -14597.084 -14597.084 252.15624 252.15624 5805691.4 5805691.4 28.062662 28.062662 Loop time of 2.42006 on 1 procs for 1000 steps with 4000 atoms Performance: 35.702 ns/day, 0.672 hours/ns, 413.213 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 73.77 Neigh | 0.048673 | 0.048673 | 0.048673 | 0.0 | 2.01 Comm | 0.05387 | 0.05387 | 0.05387 | 0.0 | 2.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41749 | 0.41749 | 0.41749 | 0.0 | 17.25 Other | | 0.1148 | | | 4.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1398 ave 1398 max 1398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8536 ave 8536 max 8536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8536 Ave neighs/atom = 2.134 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.131301766091, Press = 80.5342654919118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14466.741 -14466.741 -14597.084 -14597.084 252.15624 252.15624 5805691.4 5805691.4 28.062662 28.062662 17000 -14463.351 -14463.351 -14595.641 -14595.641 255.92559 255.92559 6558719.7 6558719.7 22.571161 22.571161 Loop time of 2.15878 on 1 procs for 1000 steps with 4000 atoms Performance: 40.023 ns/day, 0.600 hours/ns, 463.226 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 71.80 Neigh | 0.049741 | 0.049741 | 0.049741 | 0.0 | 2.30 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48037 | 0.48037 | 0.48037 | 0.0 | 22.25 Other | | 0.065 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1331 ave 1331 max 1331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7488 ave 7488 max 7488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7488 Ave neighs/atom = 1.872 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.095449748431, Press = 75.9469813374077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14463.351 -14463.351 -14595.641 -14595.641 255.92559 255.92559 6558719.7 6558719.7 22.571161 22.571161 18000 -14463.273 -14463.273 -14595.857 -14595.857 256.49354 256.49354 7408713.7 7408713.7 21.123571 21.123571 Loop time of 2.25822 on 1 procs for 1000 steps with 4000 atoms Performance: 38.260 ns/day, 0.627 hours/ns, 442.827 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 75.53 Neigh | 0.047501 | 0.047501 | 0.047501 | 0.0 | 2.10 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 1.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37708 | 0.37708 | 0.37708 | 0.0 | 16.70 Other | | 0.09486 | | | 4.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6576 Ave neighs/atom = 1.644 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.057886044084, Press = 71.8317225766579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14463.273 -14463.273 -14595.857 -14595.857 256.49354 256.49354 7408713.7 7408713.7 21.123571 21.123571 19000 -14467.442 -14467.442 -14595.163 -14595.163 247.08544 247.08544 8364284.2 8364284.2 17.455271 17.455271 Loop time of 2.20246 on 1 procs for 1000 steps with 4000 atoms Performance: 39.229 ns/day, 0.612 hours/ns, 454.038 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6336 | 1.6336 | 1.6336 | 0.0 | 74.17 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 4.86 Comm | 0.072404 | 0.072404 | 0.072404 | 0.0 | 3.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37516 | 0.37516 | 0.37516 | 0.0 | 17.03 Other | | 0.0142 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1243 ave 1243 max 1243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5878 Ave neighs/atom = 1.4695 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032562720197, Press = 68.1078731000218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14467.442 -14467.442 -14595.163 -14595.163 247.08544 247.08544 8364284.2 8364284.2 17.455271 17.455271 20000 -14463.989 -14463.989 -14594.621 -14594.621 252.71554 252.71554 9425225.7 9425225.7 15.866529 15.866529 Loop time of 1.9992 on 1 procs for 1000 steps with 4000 atoms Performance: 43.217 ns/day, 0.555 hours/ns, 500.200 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5841 | 1.5841 | 1.5841 | 0.0 | 79.23 Neigh | 0.047969 | 0.047969 | 0.047969 | 0.0 | 2.40 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2801 | 0.2801 | 0.2801 | 0.0 | 14.01 Other | | 0.07455 | | | 3.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5186 Ave neighs/atom = 1.2965 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973375822188, Press = 64.7104567014718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14463.989 -14463.989 -14594.621 -14594.621 252.71554 252.71554 9425225.7 9425225.7 15.866529 15.866529 21000 -14463.892 -14463.892 -14594.358 -14594.358 252.39467 252.39467 10631593 10631593 14.377104 14.377104 Loop time of 1.98649 on 1 procs for 1000 steps with 4000 atoms Performance: 43.494 ns/day, 0.552 hours/ns, 503.402 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 73.22 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 5.48 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 1.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37691 | 0.37691 | 0.37691 | 0.0 | 18.97 Other | | 0.01409 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4402 ave 4402 max 4402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4402 Ave neighs/atom = 1.1005 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980824166176, Press = 61.6199558473678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14463.892 -14463.892 -14594.358 -14594.358 252.39467 252.39467 10631593 10631593 14.377104 14.377104 22000 -14462.183 -14462.183 -14593.672 -14593.672 254.37343 254.37343 11965974 11965974 12.216419 12.216419 Loop time of 1.81182 on 1 procs for 1000 steps with 4000 atoms Performance: 47.687 ns/day, 0.503 hours/ns, 551.933 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 75.25 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 1.51 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 1.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35532 | 0.35532 | 0.35532 | 0.0 | 19.61 Other | | 0.03401 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4000 Ave neighs/atom = 1 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961216547264, Press = 58.7758042455427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.751 | 4.751 | 4.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14462.183 -14462.183 -14593.672 -14593.672 254.37343 254.37343 11965974 11965974 12.216419 12.216419 23000 -14462.065 -14462.065 -14593.346 -14593.346 253.97108 253.97108 13470712 13470712 10.638496 10.638496 Loop time of 1.79539 on 1 procs for 1000 steps with 4000 atoms Performance: 48.123 ns/day, 0.499 hours/ns, 556.984 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3659 | 1.3659 | 1.3659 | 0.0 | 76.08 Neigh | 0.069206 | 0.069206 | 0.069206 | 0.0 | 3.85 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29448 | 0.29448 | 0.29448 | 0.0 | 16.40 Other | | 0.05421 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3558 Ave neighs/atom = 0.8895 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957823669466, Press = 56.1646012503825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.823 | 4.823 | 4.823 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14462.065 -14462.065 -14593.346 -14593.346 253.97108 253.97108 13470712 13470712 10.638496 10.638496 24000 -14461.802 -14461.802 -14593.11 -14593.11 254.02495 254.02495 15169691 15169691 9.6581198 9.6581198 Loop time of 1.8972 on 1 procs for 1000 steps with 4000 atoms Performance: 45.541 ns/day, 0.527 hours/ns, 527.093 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 76.12 Neigh | 0.11018 | 0.11018 | 0.11018 | 0.0 | 5.81 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 2.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 15.16 Other | | 0.01405 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3208 ave 3208 max 3208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3208 Ave neighs/atom = 0.802 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.947536153394, Press = 53.7600674285127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.9 | 4.9 | 4.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14461.802 -14461.802 -14593.11 -14593.11 254.02495 254.02495 15169691 15169691 9.6581198 9.6581198 25000 -14462.729 -14462.729 -14592.964 -14592.964 251.94919 251.94919 17055047 17055047 8.1115408 8.1115408 Loop time of 2.05146 on 1 procs for 1000 steps with 4000 atoms Performance: 42.116 ns/day, 0.570 hours/ns, 487.458 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 65.07 Neigh | 0.16514 | 0.16514 | 0.16514 | 0.0 | 8.05 Comm | 0.010564 | 0.010564 | 0.010564 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48691 | 0.48691 | 0.48691 | 0.0 | 23.73 Other | | 0.05388 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 956 ave 956 max 956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2810 ave 2810 max 2810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2810 Ave neighs/atom = 0.7025 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991711743149, Press = 51.5295646256413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14462.729 -14462.729 -14592.964 -14592.964 251.94919 251.94919 17055047 17055047 8.1115408 8.1115408 26000 -14461.115 -14461.115 -14592.634 -14592.634 254.43296 254.43296 19166079 19166079 7.5694664 7.5694664 Loop time of 2.00201 on 1 procs for 1000 steps with 4000 atoms Performance: 43.157 ns/day, 0.556 hours/ns, 499.498 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 70.66 Neigh | 0.049744 | 0.049744 | 0.049744 | 0.0 | 2.48 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 1.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47951 | 0.47951 | 0.47951 | 0.0 | 23.95 Other | | 0.03364 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2488 ave 2488 max 2488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2488 Ave neighs/atom = 0.622 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973889520449, Press = 49.4617756801273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14461.115 -14461.115 -14592.634 -14592.634 254.43296 254.43296 19166079 19166079 7.5694664 7.5694664 27000 -14460.486 -14460.486 -14592.577 -14592.577 255.53882 255.53882 21565960 21565960 6.8148921 6.8148921 Loop time of 1.80379 on 1 procs for 1000 steps with 4000 atoms Performance: 47.899 ns/day, 0.501 hours/ns, 554.389 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 71.76 Neigh | 0.030029 | 0.030029 | 0.030029 | 0.0 | 1.66 Comm | 0.030048 | 0.030048 | 0.030048 | 0.0 | 1.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 23.03 Other | | 0.03388 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2208 ave 2208 max 2208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2208 Ave neighs/atom = 0.552 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040718194297, Press = 47.5456959634006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.164 | 5.164 | 5.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14460.486 -14460.486 -14592.577 -14592.577 255.53882 255.53882 21565960 21565960 6.8148921 6.8148921 28000 -14462.91 -14462.91 -14592.316 -14592.316 250.34556 250.34556 24249548 24249548 5.7422196 5.7422196 Loop time of 1.6413 on 1 procs for 1000 steps with 4000 atoms Performance: 52.641 ns/day, 0.456 hours/ns, 609.275 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 66.94 Neigh | 0.073199 | 0.073199 | 0.073199 | 0.0 | 4.46 Comm | 0.0097904 | 0.0097904 | 0.0097904 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40586 | 0.40586 | 0.40586 | 0.0 | 24.73 Other | | 0.05367 | | | 3.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 821 ave 821 max 821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2064 Ave neighs/atom = 0.516 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.026596254685, Press = 45.7587261927401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.316 | 5.316 | 5.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14462.91 -14462.91 -14592.316 -14592.316 250.34556 250.34556 24249548 24249548 5.7422196 5.7422196 29000 -14462.222 -14462.222 -14592.441 -14592.441 251.91847 251.91847 27254159 27254159 5.2425626 5.2425626 Loop time of 1.81317 on 1 procs for 1000 steps with 4000 atoms Performance: 47.651 ns/day, 0.504 hours/ns, 551.521 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2466 | 1.2466 | 1.2466 | 0.0 | 68.75 Neigh | 0.054617 | 0.054617 | 0.054617 | 0.0 | 3.01 Comm | 0.0097485 | 0.0097485 | 0.0097485 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46831 | 0.46831 | 0.46831 | 0.0 | 25.83 Other | | 0.03383 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1854 ave 1854 max 1854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854 Ave neighs/atom = 0.4635 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.025200716105, Press = 44.0903638899976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14462.222 -14462.222 -14592.441 -14592.441 251.91847 251.91847 27254159 27254159 5.2425626 5.2425626 30000 -14461.119 -14461.119 -14592.108 -14592.108 253.4065 253.4065 30616247 30616247 4.6435142 4.6435142 Loop time of 1.62316 on 1 procs for 1000 steps with 4000 atoms Performance: 53.230 ns/day, 0.451 hours/ns, 616.083 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 65.94 Neigh | 0.076247 | 0.076247 | 0.076247 | 0.0 | 4.70 Comm | 0.029272 | 0.029272 | 0.029272 | 0.0 | 1.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41405 | 0.41405 | 0.41405 | 0.0 | 25.51 Other | | 0.0332 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 737 ave 737 max 737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1646 ave 1646 max 1646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1646 Ave neighs/atom = 0.4115 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.03550422901, Press = 42.5290913729912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.6 | 5.6 | 5.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14461.119 -14461.119 -14592.108 -14592.108 253.4065 253.4065 30616247 30616247 4.6435142 4.6435142 31000 -14461.276 -14461.276 -14591.881 -14591.881 252.66444 252.66444 34387112 34387112 4.1073551 4.1073551 Loop time of 1.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 48.564 ns/day, 0.494 hours/ns, 562.083 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 68.63 Neigh | 0.057163 | 0.057163 | 0.057163 | 0.0 | 3.21 Comm | 0.00913 | 0.00913 | 0.00913 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47816 | 0.47816 | 0.47816 | 0.0 | 26.88 Other | | 0.01368 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1442 ave 1442 max 1442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1442 Ave neighs/atom = 0.3605 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.050488513941, Press = 41.0661128959033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14461.276 -14461.276 -14591.881 -14591.881 252.66444 252.66444 34387112 34387112 4.1073551 4.1073551 32000 -14459.934 -14459.934 -14591.857 -14591.857 255.214 255.214 38604509 38604509 3.7020989 3.7020989 Loop time of 1.7827 on 1 procs for 1000 steps with 4000 atoms Performance: 48.466 ns/day, 0.495 hours/ns, 560.946 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 64.69 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 10.68 Comm | 0.0088346 | 0.0088346 | 0.0088346 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39714 | 0.39714 | 0.39714 | 0.0 | 22.28 Other | | 0.03304 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322 Ave neighs/atom = 0.3305 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024727679175, Press = 39.6928720623265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.926 | 5.926 | 5.926 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14459.934 -14459.934 -14591.857 -14591.857 255.214 255.214 38604509 38604509 3.7020989 3.7020989 33000 -14462.301 -14462.301 -14591.733 -14591.733 250.39395 250.39395 43333423 43333423 3.2451799 3.2451799 Loop time of 1.61571 on 1 procs for 1000 steps with 4000 atoms Performance: 53.475 ns/day, 0.449 hours/ns, 618.923 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 67.10 Neigh | 0.17257 | 0.17257 | 0.17257 | 0.0 | 10.68 Comm | 0.0088549 | 0.0088549 | 0.0088549 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3369 | 0.3369 | 0.3369 | 0.0 | 20.85 Other | | 0.01326 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1162 Ave neighs/atom = 0.2905 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043097362191, Press = 38.4018935364386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.144 | 6.144 | 6.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14462.301 -14462.301 -14591.733 -14591.733 250.39395 250.39395 43333423 43333423 3.2451799 3.2451799 34000 -14460.922 -14460.922 -14591.764 -14591.764 253.12345 253.12345 48651434 48651434 2.9156206 2.9156206 Loop time of 1.59135 on 1 procs for 1000 steps with 4000 atoms Performance: 54.293 ns/day, 0.442 hours/ns, 628.396 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 66.95 Neigh | 0.1231 | 0.1231 | 0.1231 | 0.0 | 7.74 Comm | 0.049232 | 0.049232 | 0.049232 | 0.0 | 3.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33975 | 0.33975 | 0.33975 | 0.0 | 21.35 Other | | 0.0138 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052 Ave neighs/atom = 0.263 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.02789895106, Press = 37.187151880623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14460.922 -14460.922 -14591.764 -14591.764 253.12345 253.12345 48651434 48651434 2.9156206 2.9156206 35000 -14461.311 -14461.311 -14591.699 -14591.699 252.24418 252.24418 54593689 54593689 2.6123801 2.6123801 Loop time of 1.65389 on 1 procs for 1000 steps with 4000 atoms Performance: 52.241 ns/day, 0.459 hours/ns, 604.636 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 65.59 Neigh | 0.088019 | 0.088019 | 0.088019 | 0.0 | 5.32 Comm | 0.048897 | 0.048897 | 0.048897 | 0.0 | 2.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37842 | 0.37842 | 0.37842 | 0.0 | 22.88 Other | | 0.0537 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 631 ave 631 max 631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1016 ave 1016 max 1016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1016 Ave neighs/atom = 0.254 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.022851455371, Press = 36.0414345842161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.628 | 6.628 | 6.628 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14461.311 -14461.311 -14591.699 -14591.699 252.24418 252.24418 54593689 54593689 2.6123801 2.6123801 36000 -14460.925 -14460.925 -14591.636 -14591.636 252.86971 252.86971 61304419 61304419 2.3334903 2.3334903 Loop time of 1.4349 on 1 procs for 1000 steps with 4000 atoms Performance: 60.213 ns/day, 0.399 hours/ns, 696.913 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83287 | 0.83287 | 0.83287 | 0.0 | 58.04 Neigh | 0.12752 | 0.12752 | 0.12752 | 0.0 | 8.89 Comm | 0.028156 | 0.028156 | 0.028156 | 0.0 | 1.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 28.83 Other | | 0.03268 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 882 ave 882 max 882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 882 Ave neighs/atom = 0.2205 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991196621465, Press = 34.960451847261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.897 | 6.897 | 6.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14460.925 -14460.925 -14591.636 -14591.636 252.86971 252.86971 61304419 61304419 2.3334903 2.3334903 37000 -14458.503 -14458.503 -14591.535 -14591.535 257.35987 257.35987 68843866 68843866 2.1198402 2.1198402 Loop time of 1.52109 on 1 procs for 1000 steps with 4000 atoms Performance: 56.801 ns/day, 0.423 hours/ns, 657.422 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 72.14 Neigh | 0.091547 | 0.091547 | 0.091547 | 0.0 | 6.02 Comm | 0.0078981 | 0.0078981 | 0.0078981 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 19.19 Other | | 0.03235 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782 Ave neighs/atom = 0.1955 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.99335496274, Press = 33.9387244093402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14458.503 -14458.503 -14591.535 -14591.535 257.35987 257.35987 68843866 68843866 2.1198402 2.1198402 38000 -14458.917 -14458.917 -14591.321 -14591.321 256.14371 256.14371 77312835 77312835 1.821006 1.821006 Loop time of 1.62241 on 1 procs for 1000 steps with 4000 atoms Performance: 53.254 ns/day, 0.451 hours/ns, 616.366 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 63.26 Neigh | 0.059773 | 0.059773 | 0.059773 | 0.0 | 3.68 Comm | 0.0080643 | 0.0080643 | 0.0080643 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45538 | 0.45538 | 0.45538 | 0.0 | 28.07 Other | | 0.07286 | | | 4.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 555 ave 555 max 555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97774968768, Press = 32.9714436794881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.598 | 7.598 | 7.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14458.917 -14458.917 -14591.321 -14591.321 256.14371 256.14371 77312835 77312835 1.821006 1.821006 39000 -14464.791 -14464.791 -14591.352 -14591.352 244.84007 244.84007 86765798 86765798 1.5696158 1.5696158 Loop time of 1.77411 on 1 procs for 1000 steps with 4000 atoms Performance: 48.701 ns/day, 0.493 hours/ns, 563.664 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 58.48 Neigh | 0.24181 | 0.24181 | 0.24181 | 0.0 | 13.63 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 1.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45351 | 0.45351 | 0.45351 | 0.0 | 25.56 Other | | 0.01306 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588 Ave neighs/atom = 0.147 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.947401934345, Press = 32.0544158467557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.164 | 8.164 | 8.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14464.791 -14464.791 -14591.352 -14591.352 244.84007 244.84007 86765798 86765798 1.5696158 1.5696158 40000 -14464.801 -14464.801 -14591.242 -14591.242 244.60872 244.60872 97364736 97364736 1.4014203 1.4014203 Loop time of 1.63228 on 1 procs for 1000 steps with 4000 atoms Performance: 52.932 ns/day, 0.453 hours/ns, 612.641 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 63.17 Neigh | 0.16651 | 0.16651 | 0.16651 | 0.0 | 10.20 Comm | 0.027821 | 0.027821 | 0.027821 | 0.0 | 1.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37443 | 0.37443 | 0.37443 | 0.0 | 22.94 Other | | 0.03237 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528 Ave neighs/atom = 0.132 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932570668608, Press = 31.1842665694402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.532 | 8.532 | 8.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14464.801 -14464.801 -14591.242 -14591.242 244.60872 244.60872 97364736 97364736 1.4014203 1.4014203 41000 -14460.289 -14460.289 -14591.225 -14591.225 253.30385 253.30385 1.0927532e+08 1.0927532e+08 1.2851516 1.2851516 Loop time of 1.64121 on 1 procs for 1000 steps with 4000 atoms Performance: 52.644 ns/day, 0.456 hours/ns, 609.308 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 63.43 Neigh | 0.15395 | 0.15395 | 0.15395 | 0.0 | 9.38 Comm | 0.0078497 | 0.0078497 | 0.0078497 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40578 | 0.40578 | 0.40578 | 0.0 | 24.72 Other | | 0.03252 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 495 ave 495 max 495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482 Ave neighs/atom = 0.1205 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913838455028, Press = 30.3579019698421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.056 | 9.056 | 9.056 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14460.289 -14460.289 -14591.225 -14591.225 253.30385 253.30385 1.0927532e+08 1.0927532e+08 1.2851516 1.2851516 42000 -14460.789 -14460.789 -14591.191 -14591.191 252.27209 252.27209 1.22678e+08 1.22678e+08 1.1347566 1.1347566 Loop time of 1.55969 on 1 procs for 1000 steps with 4000 atoms Performance: 55.396 ns/day, 0.433 hours/ns, 641.155 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87228 | 0.87228 | 0.87228 | 0.0 | 55.93 Neigh | 0.22241 | 0.22241 | 0.22241 | 0.0 | 14.26 Comm | 0.04769 | 0.04769 | 0.04769 | 0.0 | 3.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40484 | 0.40484 | 0.40484 | 0.0 | 25.96 Other | | 0.01243 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 469 ave 469 max 469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428 Ave neighs/atom = 0.107 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914164743372, Press = 29.5721254981052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.62 | 9.62 | 9.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14460.789 -14460.789 -14591.191 -14591.191 252.27209 252.27209 1.22678e+08 1.22678e+08 1.1347566 1.1347566 43000 -14461.025 -14461.025 -14591.104 -14591.104 251.64655 251.64655 1.3765229e+08 1.3765229e+08 1.0190974 1.0190974 Loop time of 1.75781 on 1 procs for 1000 steps with 4000 atoms Performance: 49.152 ns/day, 0.488 hours/ns, 568.890 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 61.83 Neigh | 0.29443 | 0.29443 | 0.29443 | 0.0 | 16.75 Comm | 0.0074933 | 0.0074933 | 0.0074933 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33635 | 0.33635 | 0.33635 | 0.0 | 19.13 Other | | 0.03269 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404 Ave neighs/atom = 0.101 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.898697691977, Press = 28.8239840002804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14461.025 -14461.025 -14591.104 -14591.104 251.64655 251.64655 1.3765229e+08 1.3765229e+08 1.0190974 1.0190974 44000 -14458.349 -14458.349 -14591.048 -14591.048 256.71578 256.71578 1.5460507e+08 1.5460507e+08 0.91011022 0.91011022 Loop time of 1.41233 on 1 procs for 1000 steps with 4000 atoms Performance: 61.175 ns/day, 0.392 hours/ns, 708.050 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 57.31 Neigh | 0.24297 | 0.24297 | 0.24297 | 0.0 | 17.20 Comm | 0.0076833 | 0.0076833 | 0.0076833 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33906 | 0.33906 | 0.33906 | 0.0 | 24.01 Other | | 0.01315 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378 ave 378 max 378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378 Ave neighs/atom = 0.0945 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900766639146, Press = 28.1114031451341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14458.349 -14458.349 -14591.048 -14591.048 256.71578 256.71578 1.5460507e+08 1.5460507e+08 0.91011022 0.91011022 45000 -14461.097 -14461.097 -14590.998 -14590.998 251.30186 251.30186 1.7356354e+08 1.7356354e+08 0.79515568 0.79515568 Loop time of 1.63605 on 1 procs for 1000 steps with 4000 atoms Performance: 52.810 ns/day, 0.454 hours/ns, 611.229 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74159 | 0.74159 | 0.74159 | 0.0 | 45.33 Neigh | 0.23312 | 0.23312 | 0.23312 | 0.0 | 14.25 Comm | 0.027531 | 0.027531 | 0.027531 | 0.0 | 1.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62077 | 0.62077 | 0.62077 | 0.0 | 37.94 Other | | 0.01301 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 391 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314 Ave neighs/atom = 0.0785 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891078568711, Press = 27.4316130036698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14461.097 -14461.097 -14590.998 -14590.998 251.30186 251.30186 1.7356354e+08 1.7356354e+08 0.79515568 0.79515568 46000 -14458.37 -14458.37 -14590.961 -14590.961 256.50747 256.50747 1.9485124e+08 1.9485124e+08 0.72421623 0.72421623 Loop time of 1.6297 on 1 procs for 1000 steps with 4000 atoms Performance: 53.016 ns/day, 0.453 hours/ns, 613.611 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91645 | 0.91645 | 0.91645 | 0.0 | 56.23 Neigh | 0.33965 | 0.33965 | 0.33965 | 0.0 | 20.84 Comm | 0.0068831 | 0.0068831 | 0.0068831 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35455 | 0.35455 | 0.35455 | 0.0 | 21.76 Other | | 0.01212 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 378 ave 378 max 378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310 Ave neighs/atom = 0.0775 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886898055062, Press = 26.7826781277924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.5 | 12.5 | 12.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14458.37 -14458.37 -14590.961 -14590.961 256.50747 256.50747 1.9485124e+08 1.9485124e+08 0.72421623 0.72421623 47000 -14461.626 -14461.626 -14590.983 -14590.983 250.25071 250.25071 2.1885052e+08 2.1885052e+08 0.62895825 0.62895825 Loop time of 1.69111 on 1 procs for 1000 steps with 4000 atoms Performance: 51.091 ns/day, 0.470 hours/ns, 591.329 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91177 | 0.91177 | 0.91177 | 0.0 | 53.92 Neigh | 0.37968 | 0.37968 | 0.37968 | 0.0 | 22.45 Comm | 0.0070808 | 0.0070808 | 0.0070808 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37992 | 0.37992 | 0.37992 | 0.0 | 22.47 Other | | 0.01264 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 0.0705 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.905171303476, Press = 26.1626458530465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14461.626 -14461.626 -14590.983 -14590.983 250.25071 250.25071 2.1885052e+08 2.1885052e+08 0.62895825 0.62895825 48000 -14460.046 -14460.046 -14590.994 -14590.994 253.32722 253.32722 2.4567017e+08 2.4567017e+08 0.56790518 0.56790518 Loop time of 1.57976 on 1 procs for 1000 steps with 4000 atoms Performance: 54.692 ns/day, 0.439 hours/ns, 633.007 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77933 | 0.77933 | 0.77933 | 0.0 | 49.33 Neigh | 0.37538 | 0.37538 | 0.37538 | 0.0 | 23.76 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 2.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 19.99 Other | | 0.06205 | | | 3.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230 Ave neighs/atom = 0.0575 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906737397428, Press = 25.5695979819515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.58 | 14.58 | 14.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14460.046 -14460.046 -14590.994 -14590.994 253.32722 253.32722 2.4567017e+08 2.4567017e+08 0.56790518 0.56790518 49000 -14463.002 -14463.002 -14591.006 -14591.006 247.63174 247.63174 2.7577131e+08 2.7577131e+08 0.49997383 0.49997383 Loop time of 1.47367 on 1 procs for 1000 steps with 4000 atoms Performance: 58.629 ns/day, 0.409 hours/ns, 678.579 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59758 | 0.59758 | 0.59758 | 0.0 | 40.55 Neigh | 0.3838 | 0.3838 | 0.3838 | 0.0 | 26.04 Comm | 0.0066376 | 0.0066376 | 0.0066376 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47397 | 0.47397 | 0.47397 | 0.0 | 32.16 Other | | 0.01164 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214 Ave neighs/atom = 0.0535 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 275771308.82722 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:02:09