# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553125262260437*${_u_distance} variable latticeconst_converted equal 2.8553125262260437*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531252622604 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000311136 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8194388415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*${_u_distance}) variable V0_metal equal 23278.8194388415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8194388415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8194388415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7955.3851 -7955.3851 -8025.9646 -8025.9646 273.15 273.15 23278.819 23278.819 3238.4868 3238.4868 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.5217 248.5217 23416.738 23416.738 -2223.3869 -2223.3869 Loop time of 21.9217 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.617 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.58 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31645 | 0.31645 | 0.31645 | 0.0 | 1.44 Other | | 0.04417 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7881.6604 -7881.6604 -7945.8761 -7945.8761 248.5217 248.5217 23416.738 23416.738 -2223.3869 -2223.3869 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76335 274.76335 23408.59 23408.59 -2338.2409 -2338.2409 Loop time of 23.375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.781 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.007 | 23.007 | 23.007 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27501 | 0.27501 | 0.27501 | 0.0 | 1.18 Other | | 0.03639 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277382 ave 277382 max 277382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277382 Ave neighs/atom = 138.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7881.1172 -7881.1172 -7952.1135 -7952.1135 274.76335 274.76335 23408.59 23408.59 -2338.2409 -2338.2409 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78041 256.78041 23376.233 23376.233 185.16967 185.16967 Loop time of 22.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.639 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.974 | 21.974 | 21.974 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063545 | 0.063545 | 0.063545 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35115 | 0.35115 | 0.35115 | 0.0 | 1.57 Other | | 0.01365 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276600 ave 276600 max 276600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276600 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7882.3883 -7882.3883 -7948.7381 -7948.7381 256.78041 256.78041 23376.233 23376.233 185.16967 185.16967 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58117 274.58117 23383.925 23383.925 21.067925 21.067925 Loop time of 22.3376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.767 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.914 | 21.914 | 21.914 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23373 | 0.23373 | 0.23373 | 0.0 | 1.05 Other | | 0.06363 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277034 ave 277034 max 277034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277034 Ave neighs/atom = 138.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7880.5035 -7880.5035 -7951.4528 -7951.4528 274.58117 274.58117 23383.925 23383.925 21.067925 21.067925 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23578 271.23578 23410.281 23410.281 -1725.4185 -1725.4185 Loop time of 22.7877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.330 hours/ns, 43.883 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.417 | 22.417 | 22.417 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077112 | 0.077112 | 0.077112 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27939 | 0.27939 | 0.27939 | 0.0 | 1.23 Other | | 0.01371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276718 ave 276718 max 276718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276718 Ave neighs/atom = 138.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562077763741, Press = 247.365313793944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7882.8074 -7882.8074 -7952.8923 -7952.8923 271.23578 271.23578 23410.281 23410.281 -1725.4185 -1725.4185 6000 -7879.969 -7879.969 -7949.9042 -7949.9042 270.65664 270.65664 23377.007 23377.007 136.89665 136.89665 Loop time of 22.3635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.212 hours/ns, 44.716 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.914 | 21.914 | 21.914 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27029 | 0.27029 | 0.27029 | 0.0 | 1.21 Other | | 0.01346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276014 ave 276014 max 276014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276014 Ave neighs/atom = 138.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.51773576165, Press = -2.60765910396919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7879.969 -7879.969 -7949.9042 -7949.9042 270.65664 270.65664 23377.007 23377.007 136.89665 136.89665 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23421 276.23421 23371.306 23371.306 1088.2708 1088.2708 Loop time of 22.1588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.899 ns/day, 6.155 hours/ns, 45.129 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.65 | 21.65 | 21.65 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43022 | 0.43022 | 0.43022 | 0.0 | 1.94 Other | | 0.04341 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125007014256, Press = 14.4770032737531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7881.4709 -7881.4709 -7952.8474 -7952.8474 276.23421 276.23421 23371.306 23371.306 1088.2708 1088.2708 8000 -7880.7609 -7880.7609 -7950.8141 -7950.8141 271.11332 271.11332 23375.185 23375.185 60.253248 60.253248 Loop time of 22.4625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.519 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.763 | 21.763 | 21.763 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.52123 | 0.52123 | 0.52123 | 0.0 | 2.32 Other | | 0.03322 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276592 ave 276592 max 276592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276592 Ave neighs/atom = 138.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.228655860553, Press = 12.9821542096803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7880.7609 -7880.7609 -7950.8141 -7950.8141 271.11332 271.11332 23375.185 23375.185 60.253248 60.253248 9000 -7882.1844 -7882.1844 -7954.671 -7954.671 280.53071 280.53071 23373.89 23373.89 831.40197 831.40197 Loop time of 21.2799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.993 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 1.08 Other | | 0.01339 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276918 ave 276918 max 276918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276918 Ave neighs/atom = 138.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.029066528865, Press = 12.8498586966187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7882.1844 -7882.1844 -7954.671 -7954.671 280.53071 280.53071 23373.89 23373.89 831.40197 831.40197 10000 -7876.7702 -7876.7702 -7951.3625 -7951.3625 288.68001 288.68001 23407.702 23407.702 -1323.2818 -1323.2818 Loop time of 19.7384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.663 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.64 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.36055 | 0.36055 | 0.36055 | 0.0 | 1.83 Other | | 0.1035 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276412 ave 276412 max 276412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276412 Ave neighs/atom = 138.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526261469519, Press = 5.01566529968024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7876.7702 -7876.7702 -7951.3625 -7951.3625 288.68001 288.68001 23407.702 23407.702 -1323.2818 -1323.2818 11000 -7882.7685 -7882.7685 -7952.7879 -7952.7879 270.98215 270.98215 23393.974 23393.974 -1008.3599 -1008.3599 Loop time of 19.7819 on 1 procs for 1000 steps with 2000 atoms Performance: 4.368 ns/day, 5.495 hours/ns, 50.551 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.92 Other | | 0.03353 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276474 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.738661758786, Press = -8.37360469082652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7882.7685 -7882.7685 -7952.7879 -7952.7879 270.98215 270.98215 23393.974 23393.974 -1008.3599 -1008.3599 12000 -7881.848 -7881.848 -7953.0336 -7953.0336 275.49546 275.49546 23355.081 23355.081 1501.2812 1501.2812 Loop time of 19.9425 on 1 procs for 1000 steps with 2000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.144 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44135 | 0.44135 | 0.44135 | 0.0 | 2.21 Other | | 0.01366 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276536 ave 276536 max 276536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276536 Ave neighs/atom = 138.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490574684653, Press = -1.14536261580086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7881.848 -7881.848 -7953.0336 -7953.0336 275.49546 275.49546 23355.081 23355.081 1501.2812 1501.2812 13000 -7883.1 -7883.1 -7952.5894 -7952.5894 268.9315 268.9315 23369.52 23369.52 371.00739 371.00739 Loop time of 19.3453 on 1 procs for 1000 steps with 2000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.692 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2706 | 0.2706 | 0.2706 | 0.0 | 1.40 Other | | 0.03323 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277048 ave 277048 max 277048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277048 Ave neighs/atom = 138.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.505137415347, Press = 6.09907545747937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7883.1 -7883.1 -7952.5894 -7952.5894 268.9315 268.9315 23369.52 23369.52 371.00739 371.00739 14000 -7879.1819 -7879.1819 -7950.6958 -7950.6958 276.76602 276.76602 23387.631 23387.631 -479.40415 -479.40415 Loop time of 19.5581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.276 | 19.276 | 19.276 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096092 | 0.096092 | 0.096092 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.78 Other | | 0.03394 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276692 ave 276692 max 276692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276692 Ave neighs/atom = 138.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.591610405557, Press = -2.34704586724097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7879.1819 -7879.1819 -7950.6958 -7950.6958 276.76602 276.76602 23387.631 23387.631 -479.40415 -479.40415 15000 -7882.4992 -7882.4992 -7954.5502 -7954.5502 278.84456 278.84456 23335.612 23335.612 3122.5909 3122.5909 Loop time of 18.9484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.560 ns/day, 5.263 hours/ns, 52.775 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.469 | 18.469 | 18.469 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29019 | 0.29019 | 0.29019 | 0.0 | 1.53 Other | | 0.03331 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.715304830898, Press = -0.390462945378046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7882.4992 -7882.4992 -7954.5502 -7954.5502 278.84456 278.84456 23335.612 23335.612 3122.5909 3122.5909 16000 -7883.8964 -7883.8964 -7952.594 -7952.594 265.86661 265.86661 23327.869 23327.869 3864.3434 3864.3434 Loop time of 18.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.678 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23084 | 0.23084 | 0.23084 | 0.0 | 1.24 Other | | 0.1332 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.663269953499, Press = 11.9838750170528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7883.8964 -7883.8964 -7952.594 -7952.594 265.86661 265.86661 23327.869 23327.869 3864.3434 3864.3434 17000 -7881.1791 -7881.1791 -7951.9981 -7951.9981 274.07667 274.07667 23400.839 23400.839 -1515.301 -1515.301 Loop time of 18.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.246 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.767 | 17.767 | 17.767 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055756 | 0.055756 | 0.055756 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24472 | 0.24472 | 0.24472 | 0.0 | 1.35 Other | | 0.03366 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.570365730579, Press = 5.21384638906488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7881.1791 -7881.1791 -7951.9981 -7951.9981 274.07667 274.07667 23400.839 23400.839 -1515.301 -1515.301 18000 -7882.5803 -7882.5803 -7951.7104 -7951.7104 267.54072 267.54072 23385.862 23385.862 -365.92258 -365.92258 Loop time of 18.3173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.593 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.85 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31239 | 0.31239 | 0.31239 | 0.0 | 1.71 Other | | 0.05343 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276530 ave 276530 max 276530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276530 Ave neighs/atom = 138.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.485356635286, Press = 1.19132463194311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7882.5803 -7882.5803 -7951.7104 -7951.7104 267.54072 267.54072 23385.862 23385.862 -365.92258 -365.92258 19000 -7876.019 -7876.019 -7949.4134 -7949.4134 284.04368 284.04368 23409.158 23409.158 -1349.0578 -1349.0578 Loop time of 17.9813 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.613 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33191 | 0.33191 | 0.33191 | 0.0 | 1.85 Other | | 0.03345 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276748 ave 276748 max 276748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276748 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.504341581117, Press = 0.882021000376435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7876.019 -7876.019 -7949.4134 -7949.4134 284.04368 284.04368 23409.158 23409.158 -1349.0578 -1349.0578 20000 -7883.1529 -7883.1529 -7953.3544 -7953.3544 271.68712 271.68712 23391.396 23391.396 -704.20945 -704.20945 Loop time of 16.8796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.689 hours/ns, 59.243 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.496 | 16.496 | 16.496 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25366 | 0.25366 | 0.25366 | 0.0 | 1.50 Other | | 0.01382 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276926 ave 276926 max 276926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276926 Ave neighs/atom = 138.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.598092768142, Press = -3.98157443083251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7883.1529 -7883.1529 -7953.3544 -7953.3544 271.68712 271.68712 23391.396 23391.396 -704.20945 -704.20945 21000 -7880.8122 -7880.8122 -7951.794 -7951.794 274.70668 274.70668 23353.788 23353.788 2202.6039 2202.6039 Loop time of 15.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 5.508 ns/day, 4.357 hours/ns, 63.752 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054823 | 0.054823 | 0.054823 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26967 | 0.26967 | 0.26967 | 0.0 | 1.72 Other | | 0.07323 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276318 ave 276318 max 276318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276318 Ave neighs/atom = 138.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518003929575, Press = 0.18278653126829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7880.8122 -7880.8122 -7951.794 -7951.794 274.70668 274.70668 23353.788 23353.788 2202.6039 2202.6039 22000 -7881.86 -7881.86 -7951.8208 -7951.8208 270.75544 270.75544 23363.959 23363.959 1449.9324 1449.9324 Loop time of 15.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.221 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.99 Output | 0.020075 | 0.020075 | 0.020075 | 0.0 | 0.13 Modify | 0.35293 | 0.35293 | 0.35293 | 0.0 | 2.23 Other | | 0.0333 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277078 ave 277078 max 277078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277078 Ave neighs/atom = 138.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.471709797229, Press = 2.81400739993652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7881.86 -7881.86 -7951.8208 -7951.8208 270.75544 270.75544 23363.959 23363.959 1449.9324 1449.9324 23000 -7880.9149 -7880.9149 -7952.1449 -7952.1449 275.66762 275.66762 23376.082 23376.082 342.98219 342.98219 Loop time of 16.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.067 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.492 | 16.492 | 16.492 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29279 | 0.29279 | 0.29279 | 0.0 | 1.73 Other | | 0.01384 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.544618510964, Press = 5.08078023653405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7880.9149 -7880.9149 -7952.1449 -7952.1449 275.66762 275.66762 23376.082 23376.082 342.98219 342.98219 24000 -7881.5366 -7881.5366 -7953.2953 -7953.2953 277.7135 277.7135 23402.938 23402.938 -1382.7624 -1382.7624 Loop time of 16.6885 on 1 procs for 1000 steps with 2000 atoms Performance: 5.177 ns/day, 4.636 hours/ns, 59.921 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.316 | 16.316 | 16.316 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17267 | 0.17267 | 0.17267 | 0.0 | 1.03 Other | | 0.08357 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276896 ave 276896 max 276896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276896 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409349077296, Press = 5.07223871120545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7881.5366 -7881.5366 -7953.2953 -7953.2953 277.7135 277.7135 23402.938 23402.938 -1382.7624 -1382.7624 25000 -7883.0078 -7883.0078 -7952.2815 -7952.2815 268.09609 268.09609 23397.587 23397.587 -1104.4102 -1104.4102 Loop time of 16.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 5.294 ns/day, 4.533 hours/ns, 61.273 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.821 | 15.821 | 15.821 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31316 | 0.31316 | 0.31316 | 0.0 | 1.92 Other | | 0.05372 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276344 ave 276344 max 276344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276344 Ave neighs/atom = 138.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398382877586, Press = 1.76956109167381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7883.0078 -7883.0078 -7952.2815 -7952.2815 268.09609 268.09609 23397.587 23397.587 -1104.4102 -1104.4102 26000 -7877.2929 -7877.2929 -7948.5295 -7948.5295 275.69311 275.69311 23373.382 23373.382 895.60792 895.60792 Loop time of 14.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.991 ns/day, 4.006 hours/ns, 69.336 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.121 | 14.121 | 14.121 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 1.05 Other | | 0.0337 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276416 ave 276416 max 276416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276416 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466440907806, Press = 1.40473322235843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.2929 -7877.2929 -7948.5295 -7948.5295 275.69311 275.69311 23373.382 23373.382 895.60792 895.60792 27000 -7882.1848 -7882.1848 -7951.1829 -7951.1829 267.02999 267.02999 23367.595 23367.595 1126.5428 1126.5428 Loop time of 14.5921 on 1 procs for 1000 steps with 2000 atoms Performance: 5.921 ns/day, 4.053 hours/ns, 68.530 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.314 | 14.314 | 14.314 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075087 | 0.075087 | 0.075087 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 1.03 Other | | 0.05331 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.482253501623, Press = 2.37509424053189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7882.1848 -7882.1848 -7951.1829 -7951.1829 267.02999 267.02999 23367.595 23367.595 1126.5428 1126.5428 28000 -7884.2161 -7884.2161 -7956.1312 -7956.1312 278.31909 278.31909 23389.38 23389.38 -672.16186 -672.16186 Loop time of 15.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 5.691 ns/day, 4.217 hours/ns, 65.868 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.853 | 14.853 | 14.853 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075458 | 0.075458 | 0.075458 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21976 | 0.21976 | 0.21976 | 0.0 | 1.45 Other | | 0.03376 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276778 ave 276778 max 276778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276778 Ave neighs/atom = 138.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.472915321795, Press = 3.2830958405588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7884.2161 -7884.2161 -7956.1312 -7956.1312 278.31909 278.31909 23389.38 23389.38 -672.16186 -672.16186 29000 -7882.3561 -7882.3561 -7951.7624 -7951.7624 268.60959 268.60959 23413.091 23413.091 -2203.3675 -2203.3675 Loop time of 14.869 on 1 procs for 1000 steps with 2000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.254 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095124 | 0.095124 | 0.095124 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 1.62 Other | | 0.03324 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276346 ave 276346 max 276346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276346 Ave neighs/atom = 138.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.482868876269, Press = 0.267463923230727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7882.3561 -7882.3561 -7951.7624 -7951.7624 268.60959 268.60959 23413.091 23413.091 -2203.3675 -2203.3675 30000 -7879.9055 -7879.9055 -7950.6808 -7950.6808 273.90778 273.90778 23369.742 23369.742 881.77103 881.77103 Loop time of 13.9866 on 1 procs for 1000 steps with 2000 atoms Performance: 6.177 ns/day, 3.885 hours/ns, 71.497 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 0.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17067 | 0.17067 | 0.17067 | 0.0 | 1.22 Other | | 0.03314 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276524 ave 276524 max 276524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276524 Ave neighs/atom = 138.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463436107323, Press = -2.04756050426589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7879.9055 -7879.9055 -7950.6808 -7950.6808 273.90778 273.90778 23369.742 23369.742 881.77103 881.77103 31000 -7882.2183 -7882.2183 -7953.4166 -7953.4166 275.54483 275.54483 23344.571 23344.571 2353.3428 2353.3428 Loop time of 13.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.475 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 1.81 Other | | 0.03305 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276688 ave 276688 max 276688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276688 Ave neighs/atom = 138.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.481025746052, Press = 1.68642676961622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7882.2183 -7882.2183 -7953.4166 -7953.4166 275.54483 275.54483 23344.571 23344.571 2353.3428 2353.3428 32000 -7881.5728 -7881.5728 -7951.7725 -7951.7725 271.68024 271.68024 23370.221 23370.221 758.70031 758.70031 Loop time of 14.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 5.965 ns/day, 4.023 hours/ns, 69.040 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.191 | 14.191 | 14.191 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09706 | 0.09706 | 0.09706 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 1.12 Other | | 0.03418 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276964 ave 276964 max 276964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276964 Ave neighs/atom = 138.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.435784494162, Press = 1.94961735745941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7881.5728 -7881.5728 -7951.7725 -7951.7725 271.68024 271.68024 23370.221 23370.221 758.70031 758.70031 33000 -7885.1179 -7885.1179 -7954.685 -7954.685 269.23173 269.23173 23359.834 23359.834 1167.7063 1167.7063 Loop time of 14.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 5.990 ns/day, 4.006 hours/ns, 69.332 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.145 | 14.145 | 14.145 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055061 | 0.055061 | 0.055061 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17014 | 0.17014 | 0.17014 | 0.0 | 1.18 Other | | 0.05319 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276742 ave 276742 max 276742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276742 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416569675781, Press = 1.04949789561598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7885.1179 -7885.1179 -7954.685 -7954.685 269.23173 269.23173 23359.834 23359.834 1167.7063 1167.7063 34000 -7880.8525 -7880.8525 -7952.4221 -7952.4221 276.98195 276.98195 23372.375 23372.375 667.58788 667.58788 Loop time of 14.5549 on 1 procs for 1000 steps with 2000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.706 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076649 | 0.076649 | 0.076649 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23172 | 0.23172 | 0.23172 | 0.0 | 1.59 Other | | 0.03371 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.333403003554, Press = 0.935092228488443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7880.8525 -7880.8525 -7952.4221 -7952.4221 276.98195 276.98195 23372.375 23372.375 667.58788 667.58788 35000 -7886.8602 -7886.8602 -7954.6494 -7954.6494 262.3513 262.3513 23369.148 23369.148 615.72184 615.72184 Loop time of 14.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.829 ns/day, 4.117 hours/ns, 67.464 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17175 | 0.17175 | 0.17175 | 0.0 | 1.16 Other | | 0.03365 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276830 ave 276830 max 276830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276830 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.257769875625, Press = 1.55311962532337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7886.8602 -7886.8602 -7954.6494 -7954.6494 262.3513 262.3513 23369.148 23369.148 615.72184 615.72184 36000 -7879.9595 -7879.9595 -7950.5727 -7950.5727 273.28049 273.28049 23410.808 23410.808 -2050.9991 -2050.9991 Loop time of 13.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.631 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.29 Other | | 0.01338 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276560 ave 276560 max 276560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276560 Ave neighs/atom = 138.28 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.216310320852, Press = 0.888166004020981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7879.9595 -7879.9595 -7950.5727 -7950.5727 273.28049 273.28049 23410.808 23410.808 -2050.9991 -2050.9991 37000 -7881.8811 -7881.8811 -7951.7127 -7951.7127 270.25564 270.25564 23405.496 23405.496 -1517.5759 -1517.5759 Loop time of 14.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.109 hours/ns, 67.596 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076233 | 0.076233 | 0.076233 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 1.71 Other | | 0.05406 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276662 ave 276662 max 276662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276662 Ave neighs/atom = 138.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.148991492369, Press = -1.29061799616068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7881.8811 -7881.8811 -7951.7127 -7951.7127 270.25564 270.25564 23405.496 23405.496 -1517.5759 -1517.5759 38000 -7880.9067 -7880.9067 -7950.6299 -7950.6299 269.83627 269.83627 23355.987 23355.987 1684.3152 1684.3152 Loop time of 14.9103 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.142 hours/ns, 67.068 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23374 | 0.23374 | 0.23374 | 0.0 | 1.57 Other | | 0.01457 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276310 ave 276310 max 276310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276310 Ave neighs/atom = 138.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.112509245987, Press = -0.49067144483455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7880.9067 -7880.9067 -7950.6299 -7950.6299 269.83627 269.83627 23355.987 23355.987 1684.3152 1684.3152 39000 -7881.9001 -7881.9001 -7952.8689 -7952.8689 274.65672 274.65672 23374.048 23374.048 627.51521 627.51521 Loop time of 13.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.474 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.955 | 12.955 | 12.955 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17613 | 0.17613 | 0.17613 | 0.0 | 1.33 Other | | 0.01645 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277112 ave 277112 max 277112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277112 Ave neighs/atom = 138.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.093607097758, Press = 1.33031436730165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7881.9001 -7881.9001 -7952.8689 -7952.8689 274.65672 274.65672 23374.048 23374.048 627.51521 627.51521 40000 -7878.5457 -7878.5457 -7948.6809 -7948.6809 271.43042 271.43042 23393.496 23393.496 -712.32905 -712.32905 Loop time of 15.6975 on 1 procs for 1000 steps with 2000 atoms Performance: 5.504 ns/day, 4.360 hours/ns, 63.705 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078353 | 0.078353 | 0.078353 | 0.0 | 0.50 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.99 Other | | 0.07028 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276492 ave 276492 max 276492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276492 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.11047495498, Press = 0.53712834715932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7878.5457 -7878.5457 -7948.6809 -7948.6809 271.43042 271.43042 23393.496 23393.496 -712.32905 -712.32905 41000 -7880.026 -7880.026 -7950.5324 -7950.5324 272.86725 272.86725 23371.562 23371.562 1100.7575 1100.7575 Loop time of 17.3232 on 1 procs for 1000 steps with 2000 atoms Performance: 4.988 ns/day, 4.812 hours/ns, 57.726 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.75 | 16.75 | 16.75 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13957 | 0.13957 | 0.13957 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35844 | 0.35844 | 0.35844 | 0.0 | 2.07 Other | | 0.0756 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276894 ave 276894 max 276894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276894 Ave neighs/atom = 138.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.213874011986, Press = 0.618086677057067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7880.026 -7880.026 -7950.5324 -7950.5324 272.86725 272.86725 23371.562 23371.562 1100.7575 1100.7575 42000 -7880.9777 -7880.9777 -7952.8629 -7952.8629 278.20325 278.20325 23359.13 23359.13 1588.2092 1588.2092 Loop time of 16.0694 on 1 procs for 1000 steps with 2000 atoms Performance: 5.377 ns/day, 4.464 hours/ns, 62.230 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036949 | 0.036949 | 0.036949 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2631 | 0.2631 | 0.2631 | 0.0 | 1.64 Other | | 0.03416 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.227543741502, Press = 2.42804098549755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7880.9777 -7880.9777 -7952.8629 -7952.8629 278.20325 278.20325 23359.13 23359.13 1588.2092 1588.2092 43000 -7881.9779 -7881.9779 -7952.7866 -7952.7866 274.03675 274.03675 23398.72 23398.72 -1105.6919 -1105.6919 Loop time of 16.3303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.236 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.044 | 16.044 | 16.044 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077501 | 0.077501 | 0.077501 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19383 | 0.19383 | 0.19383 | 0.0 | 1.19 Other | | 0.01458 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276576 ave 276576 max 276576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276576 Ave neighs/atom = 138.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282160043266, Press = 2.29212658812713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7881.9779 -7881.9779 -7952.7866 -7952.7866 274.03675 274.03675 23398.72 23398.72 -1105.6919 -1105.6919 44000 -7879.9045 -7879.9045 -7950.9046 -7950.9046 274.77763 274.77763 23397.553 23397.553 -971.39704 -971.39704 Loop time of 16.4266 on 1 procs for 1000 steps with 2000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.877 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097437 | 0.097437 | 0.097437 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.80 Other | | 0.03435 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276352 ave 276352 max 276352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276352 Ave neighs/atom = 138.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.316694668293, Press = 1.04297376351445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7879.9045 -7879.9045 -7950.9046 -7950.9046 274.77763 274.77763 23397.553 23397.553 -971.39704 -971.39704 45000 -7883.0287 -7883.0287 -7952.3347 -7952.3347 268.2212 268.2212 23369 23369 746.38401 746.38401 Loop time of 16.4562 on 1 procs for 1000 steps with 2000 atoms Performance: 5.250 ns/day, 4.571 hours/ns, 60.767 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.148 | 16.148 | 16.148 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087913 | 0.087913 | 0.087913 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20567 | 0.20567 | 0.20567 | 0.0 | 1.25 Other | | 0.01455 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276428 ave 276428 max 276428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276428 Ave neighs/atom = 138.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367316806225, Press = 0.816042039062694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7883.0287 -7883.0287 -7952.3347 -7952.3347 268.2212 268.2212 23369 23369 746.38401 746.38401 46000 -7880.5527 -7880.5527 -7952.2887 -7952.2887 277.62578 277.62578 23358.546 23358.546 1385.7418 1385.7418 Loop time of 14.757 on 1 procs for 1000 steps with 2000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.764 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077657 | 0.077657 | 0.077657 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19254 | 0.19254 | 0.19254 | 0.0 | 1.30 Other | | 0.01437 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276742 ave 276742 max 276742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276742 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35340960208, Press = 1.44055005911228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7880.5527 -7880.5527 -7952.2887 -7952.2887 277.62578 277.62578 23358.546 23358.546 1385.7418 1385.7418 47000 -7882.4083 -7882.4083 -7953.1114 -7953.1114 273.6282 273.6282 23393.743 23393.743 -645.83572 -645.83572 Loop time of 15.885 on 1 procs for 1000 steps with 2000 atoms Performance: 5.439 ns/day, 4.412 hours/ns, 62.953 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057098 | 0.057098 | 0.057098 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19271 | 0.19271 | 0.19271 | 0.0 | 1.21 Other | | 0.03392 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367212029442, Press = 2.03638539088051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7882.4083 -7882.4083 -7953.1114 -7953.1114 273.6282 273.6282 23393.743 23393.743 -645.83572 -645.83572 48000 -7880.6529 -7880.6529 -7952.5084 -7952.5084 278.08828 278.08828 23426.878 23426.878 -3035.9844 -3035.9844 Loop time of 16.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 5.189 ns/day, 4.625 hours/ns, 60.055 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23555 | 0.23555 | 0.23555 | 0.0 | 1.41 Other | | 0.05529 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276590 ave 276590 max 276590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276590 Ave neighs/atom = 138.295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.424150895803, Press = 0.894587096491438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7880.6529 -7880.6529 -7952.5084 -7952.5084 278.08828 278.08828 23426.878 23426.878 -3035.9844 -3035.9844 49000 -7880.8626 -7880.8626 -7951.9344 -7951.9344 275.0552 275.0552 23415.306 23415.306 -2329.9819 -2329.9819 Loop time of 15.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 5.689 ns/day, 4.219 hours/ns, 65.842 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.864 | 14.864 | 14.864 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25215 | 0.25215 | 0.25215 | 0.0 | 1.66 Other | | 0.01421 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276208 ave 276208 max 276208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276208 Ave neighs/atom = 138.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438389971659, Press = -0.415115729996876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7880.8626 -7880.8626 -7951.9344 -7951.9344 275.0552 275.0552 23415.306 23415.306 -2329.9819 -2329.9819 50000 -7881.2022 -7881.2022 -7951.4899 -7951.4899 272.02101 272.02101 23387.322 23387.322 -477.71759 -477.71759 Loop time of 14.592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.921 ns/day, 4.053 hours/ns, 68.531 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.238 | 14.238 | 14.238 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097155 | 0.097155 | 0.097155 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 1.53 Other | | 0.03423 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276260 ave 276260 max 276260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276260 Ave neighs/atom = 138.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483281112742, Press = -0.302824294572102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7881.2022 -7881.2022 -7951.4899 -7951.4899 272.02101 272.02101 23387.322 23387.322 -477.71759 -477.71759 51000 -7880.2955 -7880.2955 -7949.9609 -7949.9609 269.61231 269.61231 23364.26 23364.26 1320.74 1320.74 Loop time of 14.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.042 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037052 | 0.037052 | 0.037052 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1744 | 0.1744 | 0.1744 | 0.0 | 1.19 Other | | 0.01398 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276592 ave 276592 max 276592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276592 Ave neighs/atom = 138.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468942671181, Press = -0.758603247906103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7880.2955 -7880.2955 -7949.9609 -7949.9609 269.61231 269.61231 23364.26 23364.26 1320.74 1320.74 52000 -7883.3951 -7883.3951 -7953.0219 -7953.0219 269.46271 269.46271 23354.104 23354.104 2099.3195 2099.3195 Loop time of 14.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.917 ns/day, 4.056 hours/ns, 68.486 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.91 Other | | 0.07461 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276814 ave 276814 max 276814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276814 Ave neighs/atom = 138.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.465354562826, Press = 0.504771138770784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7883.3951 -7883.3951 -7953.0219 -7953.0219 269.46271 269.46271 23354.104 23354.104 2099.3195 2099.3195 53000 -7882.3468 -7882.3468 -7950.2379 -7950.2379 262.74566 262.74566 23373.548 23373.548 683.93587 683.93587 Loop time of 14.4575 on 1 procs for 1000 steps with 2000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.168 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057778 | 0.057778 | 0.057778 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1731 | 0.1731 | 0.1731 | 0.0 | 1.20 Other | | 0.01399 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276658 ave 276658 max 276658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276658 Ave neighs/atom = 138.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448416307433, Press = 1.34970029844909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7882.3468 -7882.3468 -7950.2379 -7950.2379 262.74566 262.74566 23373.548 23373.548 683.93587 683.93587 54000 -7880.3221 -7880.3221 -7951.6144 -7951.6144 275.90837 275.90837 23389.538 23389.538 -261.94689 -261.94689 Loop time of 14.8194 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.116 hours/ns, 67.479 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.464 | 14.464 | 14.464 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11751 | 0.11751 | 0.11751 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22375 | 0.22375 | 0.22375 | 0.0 | 1.51 Other | | 0.01386 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394889314781, Press = 0.876556087680155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7880.3221 -7880.3221 -7951.6144 -7951.6144 275.90837 275.90837 23389.538 23389.538 -261.94689 -261.94689 55000 -7883.9346 -7883.9346 -7953.0654 -7953.0654 267.54319 267.54319 23386.505 23386.505 -341.30583 -341.30583 Loop time of 12.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.880 ns/day, 3.488 hours/ns, 79.632 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056988 | 0.056988 | 0.056988 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20584 | 0.20584 | 0.20584 | 0.0 | 1.64 Other | | 0.03386 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276600 ave 276600 max 276600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276600 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.363327843546, Press = 0.230623503489835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7883.9346 -7883.9346 -7953.0654 -7953.0654 267.54319 267.54319 23386.505 23386.505 -341.30583 -341.30583 56000 -7880.5947 -7880.5947 -7953.0746 -7953.0746 280.50472 280.50472 23374.508 23374.508 689.04022 689.04022 Loop time of 14.1474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.684 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057503 | 0.057503 | 0.057503 | 0.0 | 0.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19475 | 0.19475 | 0.19475 | 0.0 | 1.38 Other | | 0.034 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276600 ave 276600 max 276600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276600 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390107815686, Press = -0.000969004411149088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7880.5947 -7880.5947 -7953.0746 -7953.0746 280.50472 280.50472 23374.508 23374.508 689.04022 689.04022 57000 -7880.236 -7880.236 -7951.8191 -7951.8191 277.03383 277.03383 23365.943 23365.943 1165.8835 1165.8835 Loop time of 13.2454 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.498 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057107 | 0.057107 | 0.057107 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 1.84 Other | | 0.01447 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276604 ave 276604 max 276604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276604 Ave neighs/atom = 138.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400223542351, Press = 0.571361393310528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7880.236 -7880.236 -7951.8191 -7951.8191 277.03383 277.03383 23365.943 23365.943 1165.8835 1165.8835 58000 -7883.5874 -7883.5874 -7952.8848 -7952.8848 268.18789 268.18789 23387.037 23387.037 -436.45587 -436.45587 Loop time of 14.0739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.139 ns/day, 3.909 hours/ns, 71.053 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.847 | 13.847 | 13.847 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 1.09 Other | | 0.03457 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276966 ave 276966 max 276966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276966 Ave neighs/atom = 138.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42645353343, Press = 1.59490913578062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7883.5874 -7883.5874 -7952.8848 -7952.8848 268.18789 268.18789 23387.037 23387.037 -436.45587 -436.45587 59000 -7879.1622 -7879.1622 -7951.1712 -7951.1712 278.68222 278.68222 23421.304 23421.304 -2612.3208 -2612.3208 Loop time of 14.2632 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.962 hours/ns, 70.110 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078039 | 0.078039 | 0.078039 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19539 | 0.19539 | 0.19539 | 0.0 | 1.37 Other | | 0.07468 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276440 ave 276440 max 276440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276440 Ave neighs/atom = 138.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43214938522, Press = 0.897189752953955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7879.1622 -7879.1622 -7951.1712 -7951.1712 278.68222 278.68222 23421.304 23421.304 -2612.3208 -2612.3208 60000 -7883.6484 -7883.6484 -7953.042 -7953.042 268.56025 268.56025 23421.396 23421.396 -2718.5452 -2718.5452 Loop time of 14.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 6.146 ns/day, 3.905 hours/ns, 71.140 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.727 | 13.727 | 13.727 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088058 | 0.088058 | 0.088058 | 0.0 | 0.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.20721 | 0.20721 | 0.20721 | 0.0 | 1.47 Other | | 0.03456 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276246 ave 276246 max 276246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276246 Ave neighs/atom = 138.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426548883846, Press = -0.605366451659476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7883.6484 -7883.6484 -7953.042 -7953.042 268.56025 268.56025 23421.396 23421.396 -2718.5452 -2718.5452 61000 -7881.0021 -7881.0021 -7952.9685 -7952.9685 278.51724 278.51724 23389.528 23389.528 -412.57328 -412.57328 Loop time of 13.7703 on 1 procs for 1000 steps with 2000 atoms Performance: 6.274 ns/day, 3.825 hours/ns, 72.620 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.479 | 13.479 | 13.479 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098694 | 0.098694 | 0.098694 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17751 | 0.17751 | 0.17751 | 0.0 | 1.29 Other | | 0.01512 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276216 ave 276216 max 276216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276216 Ave neighs/atom = 138.108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413692426383, Press = -0.172744667920234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7881.0021 -7881.0021 -7952.9685 -7952.9685 278.51724 278.51724 23389.528 23389.528 -412.57328 -412.57328 62000 -7883.0874 -7883.0874 -7953.5607 -7953.5607 272.73889 272.73889 23374.428 23374.428 266.00319 266.00319 Loop time of 13.0044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.644 ns/day, 3.612 hours/ns, 76.897 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067316 | 0.067316 | 0.067316 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27321 | 0.27321 | 0.27321 | 0.0 | 2.10 Other | | 0.01429 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276478 ave 276478 max 276478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276478 Ave neighs/atom = 138.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366307325418, Press = 0.350766392150927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7883.0874 -7883.0874 -7953.5607 -7953.5607 272.73889 272.73889 23374.428 23374.428 266.00319 266.00319 63000 -7882.5588 -7882.5588 -7954.667 -7954.667 279.06645 279.06645 23357.112 23357.112 1657.2389 1657.2389 Loop time of 13.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.608 ns/day, 3.632 hours/ns, 76.479 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08799 | 0.08799 | 0.08799 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17335 | 0.17335 | 0.17335 | 0.0 | 1.33 Other | | 0.04407 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276620 ave 276620 max 276620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276620 Ave neighs/atom = 138.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374930462622, Press = 0.611586167889764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7882.5588 -7882.5588 -7954.667 -7954.667 279.06645 279.06645 23357.112 23357.112 1657.2389 1657.2389 64000 -7878.6986 -7878.6986 -7950.0681 -7950.0681 276.20723 276.20723 23371.291 23371.291 1125.5424 1125.5424 Loop time of 12.7827 on 1 procs for 1000 steps with 2000 atoms Performance: 6.759 ns/day, 3.551 hours/ns, 78.231 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.439 | 12.439 | 12.439 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 1.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 1.19 Other | | 0.05413 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276474 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.403974497309, Press = 1.22718162743745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7878.6986 -7878.6986 -7950.0681 -7950.0681 276.20723 276.20723 23371.291 23371.291 1125.5424 1125.5424 65000 -7882.1649 -7882.1649 -7953.4277 -7953.4277 275.79455 275.79455 23396.035 23396.035 -929.4127 -929.4127 Loop time of 12.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.417 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057009 | 0.057009 | 0.057009 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 1.42 Other | | 0.01413 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276920 ave 276920 max 276920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276920 Ave neighs/atom = 138.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.441560673042, Press = 1.3920898864009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7882.1649 -7882.1649 -7953.4277 -7953.4277 275.79455 275.79455 23396.035 23396.035 -929.4127 -929.4127 66000 -7878.4914 -7878.4914 -7949.4758 -7949.4758 274.71712 274.71712 23458.279 23458.279 -4925.626 -4925.626 Loop time of 12.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.705 ns/day, 3.580 hours/ns, 77.599 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.583 | 12.583 | 12.583 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077265 | 0.077265 | 0.077265 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21267 | 0.21267 | 0.21267 | 0.0 | 1.65 Other | | 0.01401 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276534 ave 276534 max 276534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276534 Ave neighs/atom = 138.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453378301602, Press = 0.803825381959413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7878.4914 -7878.4914 -7949.4758 -7949.4758 274.71712 274.71712 23458.279 23458.279 -4925.626 -4925.626 67000 -7883.2677 -7883.2677 -7954.3308 -7954.3308 275.02159 275.02159 23392.631 23392.631 -812.56185 -812.56185 Loop time of 12.9357 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.306 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 0.44 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 1.41 Other | | 0.01425 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275920 ave 275920 max 275920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275920 Ave neighs/atom = 137.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.473614314361, Press = -0.188595045567365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7883.2677 -7883.2677 -7954.3308 -7954.3308 275.02159 275.02159 23392.631 23392.631 -812.56185 -812.56185 68000 -7881.192 -7881.192 -7951.6011 -7951.6011 272.49057 272.49057 23372.924 23372.924 855.74057 855.74057 Loop time of 12.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.659 ns/day, 3.604 hours/ns, 77.067 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061068 | 0.061068 | 0.061068 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 1.25 Other | | 0.03409 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276392 ave 276392 max 276392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276392 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.465470875847, Press = 0.186859519547662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7881.192 -7881.192 -7951.6011 -7951.6011 272.49057 272.49057 23372.924 23372.924 855.74057 855.74057 69000 -7879.5107 -7879.5107 -7950.3984 -7950.3984 274.34283 274.34283 23361.375 23361.375 1322.2377 1322.2377 Loop time of 12.8155 on 1 procs for 1000 steps with 2000 atoms Performance: 6.742 ns/day, 3.560 hours/ns, 78.030 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087275 | 0.087275 | 0.087275 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14279 | 0.14279 | 0.14279 | 0.0 | 1.11 Other | | 0.01408 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276814 ave 276814 max 276814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276814 Ave neighs/atom = 138.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45550592687, Press = 0.471499116873705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7879.5107 -7879.5107 -7950.3984 -7950.3984 274.34283 274.34283 23361.375 23361.375 1322.2377 1322.2377 70000 -7883.1739 -7883.1739 -7952.5776 -7952.5776 268.59945 268.59945 23335.32 23335.32 2963.0203 2963.0203 Loop time of 9.95669 on 1 procs for 1000 steps with 2000 atoms Performance: 8.678 ns/day, 2.766 hours/ns, 100.435 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7194 | 9.7194 | 9.7194 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068087 | 0.068087 | 0.068087 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.55 Other | | 0.01478 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277022 ave 277022 max 277022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277022 Ave neighs/atom = 138.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.452581791586, Press = 1.48836217466608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7883.1739 -7883.1739 -7952.5776 -7952.5776 268.59945 268.59945 23335.32 23335.32 2963.0203 2963.0203 71000 -7881.6518 -7881.6518 -7953.2101 -7953.2101 276.93792 276.93792 23398.736 23398.736 -1588.122 -1588.122 Loop time of 12.563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.877 ns/day, 3.490 hours/ns, 79.599 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 1.06 Other | | 0.03444 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277006 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 138.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.433365958702, Press = 1.78846433698895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7881.6518 -7881.6518 -7953.2101 -7953.2101 276.93792 276.93792 23398.736 23398.736 -1588.122 -1588.122 72000 -7882.1196 -7882.1196 -7954.0751 -7954.0751 278.47505 278.47505 23401.166 23401.166 -1395.9325 -1395.9325 Loop time of 12.0815 on 1 procs for 1000 steps with 2000 atoms Performance: 7.151 ns/day, 3.356 hours/ns, 82.771 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057105 | 0.057105 | 0.057105 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 1.07 Other | | 0.014 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276374 ave 276374 max 276374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276374 Ave neighs/atom = 138.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411423171297, Press = 0.504572729528791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7882.1196 -7882.1196 -7954.0751 -7954.0751 278.47505 278.47505 23401.166 23401.166 -1395.9325 -1395.9325 73000 -7880.8625 -7880.8625 -7951.4049 -7951.4049 273.00647 273.00647 23389.751 23389.751 -310.53501 -310.53501 Loop time of 10.7212 on 1 procs for 1000 steps with 2000 atoms Performance: 8.059 ns/day, 2.978 hours/ns, 93.273 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057229 | 0.057229 | 0.057229 | 0.0 | 0.53 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 1.24 Other | | 0.054 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276334 ave 276334 max 276334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276334 Ave neighs/atom = 138.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374301295284, Press = 0.222306164661702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7880.8625 -7880.8625 -7951.4049 -7951.4049 273.00647 273.00647 23389.751 23389.751 -310.53501 -310.53501 74000 -7883.6466 -7883.6466 -7952.719 -7952.719 267.31761 267.31761 23408.037 23408.037 -1734.8759 -1734.8759 Loop time of 11.6839 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.246 hours/ns, 85.588 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07764 | 0.07764 | 0.07764 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19238 | 0.19238 | 0.19238 | 0.0 | 1.65 Other | | 0.0148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276490 ave 276490 max 276490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276490 Ave neighs/atom = 138.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366557808797, Press = 0.0198793246329643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7883.6466 -7883.6466 -7952.719 -7952.719 267.31761 267.31761 23408.037 23408.037 -1734.8759 -1734.8759 75000 -7878.3275 -7878.3275 -7948.0934 -7948.0934 270.00121 270.00121 23386.102 23386.102 -108.34709 -108.34709 Loop time of 10.8934 on 1 procs for 1000 steps with 2000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.798 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13741 | 0.13741 | 0.13741 | 0.0 | 1.26 Output | 0.020079 | 0.020079 | 0.020079 | 0.0 | 0.18 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 1.69 Other | | 0.01423 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276306 ave 276306 max 276306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276306 Ave neighs/atom = 138.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387787613806, Press = -0.909094090434098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7878.3275 -7878.3275 -7948.0934 -7948.0934 270.00121 270.00121 23386.102 23386.102 -108.34709 -108.34709 76000 -7882.4153 -7882.4153 -7953.1918 -7953.1918 273.91224 273.91224 23361.517 23361.517 1399.4891 1399.4891 Loop time of 10.6918 on 1 procs for 1000 steps with 2000 atoms Performance: 8.081 ns/day, 2.970 hours/ns, 93.530 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076724 | 0.076724 | 0.076724 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20769 | 0.20769 | 0.20769 | 0.0 | 1.94 Other | | 0.08409 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276954 ave 276954 max 276954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276954 Ave neighs/atom = 138.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.400960467875, Press = 0.287978441499966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7882.4153 -7882.4153 -7953.1918 -7953.1918 273.91224 273.91224 23361.517 23361.517 1399.4891 1399.4891 77000 -7877.043 -7877.043 -7951.0353 -7951.0353 286.35781 286.35781 23371.706 23371.706 1074.3606 1074.3606 Loop time of 11.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.572 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097322 | 0.097322 | 0.097322 | 0.0 | 0.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17309 | 0.17309 | 0.17309 | 0.0 | 1.53 Other | | 0.0342 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276748 ave 276748 max 276748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276748 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419574395377, Press = 0.989937041577973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7877.043 -7877.043 -7951.0353 -7951.0353 286.35781 286.35781 23371.706 23371.706 1074.3606 1074.3606 78000 -7881.9973 -7881.9973 -7951.9555 -7951.9555 270.74543 270.74543 23387.618 23387.618 -251.78713 -251.78713 Loop time of 8.85572 on 1 procs for 1000 steps with 2000 atoms Performance: 9.756 ns/day, 2.460 hours/ns, 112.921 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6337 | 8.6337 | 8.6337 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076707 | 0.076707 | 0.076707 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 1.48 Other | | 0.0146 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276864 ave 276864 max 276864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276864 Ave neighs/atom = 138.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440312363668, Press = 0.803003410304228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7881.9973 -7881.9973 -7951.9555 -7951.9555 270.74543 270.74543 23387.618 23387.618 -251.78713 -251.78713 79000 -7881.126 -7881.126 -7953.4214 -7953.4214 279.79073 279.79073 23403.692 23403.692 -1453.1016 -1453.1016 Loop time of 9.93242 on 1 procs for 1000 steps with 2000 atoms Performance: 8.699 ns/day, 2.759 hours/ns, 100.680 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7664 | 9.7664 | 9.7664 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036766 | 0.036766 | 0.036766 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11501 | 0.11501 | 0.11501 | 0.0 | 1.16 Other | | 0.01425 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276640 ave 276640 max 276640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276640 Ave neighs/atom = 138.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.435631204372, Press = 0.984001572340715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7881.126 -7881.126 -7953.4214 -7953.4214 279.79073 279.79073 23403.692 23403.692 -1453.1016 -1453.1016 80000 -7883.7824 -7883.7824 -7952.1774 -7952.1774 264.69583 264.69583 23443.573 23443.573 -4404.4309 -4404.4309 Loop time of 9.6421 on 1 procs for 1000 steps with 2000 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 103.712 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4579 | 9.4579 | 9.4579 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057118 | 0.057118 | 0.057118 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11261 | 0.11261 | 0.11261 | 0.0 | 1.17 Other | | 0.01447 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276244 ave 276244 max 276244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276244 Ave neighs/atom = 138.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42515875336, Press = -0.061155986545132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7883.7824 -7883.7824 -7952.1774 -7952.1774 264.69583 264.69583 23443.573 23443.573 -4404.4309 -4404.4309 81000 -7880.4578 -7880.4578 -7951.5513 -7951.5513 275.13923 275.13923 23385.685 23385.685 158.58432 158.58432 Loop time of 10.5146 on 1 procs for 1000 steps with 2000 atoms Performance: 8.217 ns/day, 2.921 hours/ns, 95.106 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07761 | 0.07761 | 0.07761 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1315 | 0.1315 | 0.1315 | 0.0 | 1.25 Other | | 0.01412 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276116 ave 276116 max 276116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276116 Ave neighs/atom = 138.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43014745496, Press = -0.647090375000806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7880.4578 -7880.4578 -7951.5513 -7951.5513 275.13923 275.13923 23385.685 23385.685 158.58432 158.58432 82000 -7882.7592 -7882.7592 -7952.1824 -7952.1824 268.67507 268.67507 23358.484 23358.484 1663.9537 1663.9537 Loop time of 10.9719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.142 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.731 | 10.731 | 10.731 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058378 | 0.058378 | 0.058378 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 1.35 Other | | 0.03521 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276720 ave 276720 max 276720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276720 Ave neighs/atom = 138.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412465572609, Press = 0.523628838727495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7882.7592 -7882.7592 -7952.1824 -7952.1824 268.67507 268.67507 23358.484 23358.484 1663.9537 1663.9537 83000 -7880.1211 -7880.1211 -7952.7349 -7952.7349 281.02299 281.02299 23376.837 23376.837 716.43082 716.43082 Loop time of 9.79666 on 1 procs for 1000 steps with 2000 atoms Performance: 8.819 ns/day, 2.721 hours/ns, 102.076 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5436 | 9.5436 | 9.5436 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17937 | 0.17937 | 0.17937 | 0.0 | 1.83 Other | | 0.03466 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277034 ave 277034 max 277034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277034 Ave neighs/atom = 138.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418902067082, Press = 0.975661856114476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7880.1211 -7880.1211 -7952.7349 -7952.7349 281.02299 281.02299 23376.837 23376.837 716.43082 716.43082 84000 -7878.9216 -7878.9216 -7949.5585 -7949.5585 273.37221 273.37221 23383.063 23383.063 137.94807 137.94807 Loop time of 13.0591 on 1 procs for 1000 steps with 2000 atoms Performance: 6.616 ns/day, 3.628 hours/ns, 76.575 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 1.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 1.19 Other | | 0.04528 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276578 ave 276578 max 276578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276578 Ave neighs/atom = 138.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426716044086, Press = 0.786604332797793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7878.9216 -7878.9216 -7949.5585 -7949.5585 273.37221 273.37221 23383.063 23383.063 137.94807 137.94807 85000 -7883.0576 -7883.0576 -7952.4631 -7952.4631 268.60642 268.60642 23398.923 23398.923 -1184.0104 -1184.0104 Loop time of 13.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.795 hours/ns, 73.203 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2381 | 0.2381 | 0.2381 | 0.0 | 1.74 Other | | 0.07587 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276920 ave 276920 max 276920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276920 Ave neighs/atom = 138.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449953861364, Press = 1.50640283754219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7883.0576 -7883.0576 -7952.4631 -7952.4631 268.60642 268.60642 23398.923 23398.923 -1184.0104 -1184.0104 86000 -7880.1946 -7880.1946 -7951.3645 -7951.3645 275.43508 275.43508 23445.57 23445.57 -4220.4183 -4220.4183 Loop time of 13.5565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.765 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081851 | 0.081851 | 0.081851 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18678 | 0.18678 | 0.18678 | 0.0 | 1.38 Other | | 0.01817 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276552 ave 276552 max 276552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276552 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457142995379, Press = 0.575119514964709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7880.1946 -7880.1946 -7951.3645 -7951.3645 275.43508 275.43508 23445.57 23445.57 -4220.4183 -4220.4183 87000 -7884.1507 -7884.1507 -7953.0867 -7953.0867 266.7891 266.7891 23387.267 23387.267 -599.23575 -599.23575 Loop time of 13.3379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.974 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 0.45 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 1.18 Other | | 0.03543 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276090 ave 276090 max 276090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276090 Ave neighs/atom = 138.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.449576043359, Press = -0.0189201545748731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7884.1507 -7884.1507 -7953.0867 -7953.0867 266.7891 266.7891 23387.267 23387.267 -599.23575 -599.23575 88000 -7881.5757 -7881.5757 -7952.8083 -7952.8083 275.67755 275.67755 23376.667 23376.667 558.72241 558.72241 Loop time of 13.355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.878 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.105 | 13.105 | 13.105 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099383 | 0.099383 | 0.099383 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13515 | 0.13515 | 0.13515 | 0.0 | 1.01 Other | | 0.01549 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276636 ave 276636 max 276636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276636 Ave neighs/atom = 138.318 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460969741431, Press = 0.540841822765243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7881.5757 -7881.5757 -7952.8083 -7952.8083 275.67755 275.67755 23376.667 23376.667 558.72241 558.72241 89000 -7882.331 -7882.331 -7953.2249 -7953.2249 274.36707 274.36707 23393.175 23393.175 -770.78812 -770.78812 Loop time of 13.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.776 hours/ns, 73.574 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080473 | 0.080473 | 0.080473 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11728 | 0.11728 | 0.11728 | 0.0 | 0.86 Other | | 0.03557 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276464 ave 276464 max 276464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276464 Ave neighs/atom = 138.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.46329383359, Press = 0.864429312001254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7882.331 -7882.331 -7953.2249 -7953.2249 274.36707 274.36707 23393.175 23393.175 -770.78812 -770.78812 90000 -7879.6506 -7879.6506 -7949.6593 -7949.6593 270.94101 270.94101 23423.177 23423.177 -2366.6775 -2366.6775 Loop time of 13.5105 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.017 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 1.76 Other | | 0.03677 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463845121902, Press = 0.460240844880011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7879.6506 -7879.6506 -7949.6593 -7949.6593 270.94101 270.94101 23423.177 23423.177 -2366.6775 -2366.6775 91000 -7882.0137 -7882.0137 -7951.341 -7951.341 268.30381 268.30381 23404.193 23404.193 -1255.2546 -1255.2546 Loop time of 13.3774 on 1 procs for 1000 steps with 2000 atoms Performance: 6.459 ns/day, 3.716 hours/ns, 74.753 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060189 | 0.060189 | 0.060189 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15682 | 0.15682 | 0.15682 | 0.0 | 1.17 Other | | 0.01591 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276336 ave 276336 max 276336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276336 Ave neighs/atom = 138.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.468971730234, Press = -0.352185830527564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7882.0137 -7882.0137 -7951.341 -7951.341 268.30381 268.30381 23404.193 23404.193 -1255.2546 -1255.2546 92000 -7878.4358 -7878.4358 -7951.2808 -7951.2808 281.91799 281.91799 23368.236 23368.236 1400.6513 1400.6513 Loop time of 13.2152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.670 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07963 | 0.07963 | 0.07963 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.87 Other | | 0.01519 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276324 ave 276324 max 276324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276324 Ave neighs/atom = 138.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.476446260958, Press = -0.131337308340888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7878.4358 -7878.4358 -7951.2808 -7951.2808 281.91799 281.91799 23368.236 23368.236 1400.6513 1400.6513 93000 -7882.1912 -7882.1912 -7951.8347 -7951.8347 269.5276 269.5276 23378.66 23378.66 278.87761 278.87761 Loop time of 13.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.535 ns/day, 3.673 hours/ns, 75.634 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059229 | 0.059229 | 0.059229 | 0.0 | 0.45 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19499 | 0.19499 | 0.19499 | 0.0 | 1.47 Other | | 0.05545 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276704 ave 276704 max 276704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276704 Ave neighs/atom = 138.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.476811215839, Press = 0.497821501740579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7882.1912 -7882.1912 -7951.8347 -7951.8347 269.5276 269.5276 23378.66 23378.66 278.87761 278.87761 94000 -7879.3659 -7879.3659 -7950.899 -7950.899 276.84069 276.84069 23379.054 23379.054 552.49389 552.49389 Loop time of 13.4809 on 1 procs for 1000 steps with 2000 atoms Performance: 6.409 ns/day, 3.745 hours/ns, 74.179 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.165 | 13.165 | 13.165 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19838 | 0.19838 | 0.19838 | 0.0 | 1.47 Other | | 0.01698 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276710 ave 276710 max 276710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276710 Ave neighs/atom = 138.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.470408968165, Press = 0.266379967563054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7879.3659 -7879.3659 -7950.899 -7950.899 276.84069 276.84069 23379.054 23379.054 552.49389 552.49389 95000 -7883.0734 -7883.0734 -7953.079 -7953.079 270.92867 270.92867 23370.762 23370.762 690.00732 690.00732 Loop time of 13.4027 on 1 procs for 1000 steps with 2000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.612 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.07 | 13.07 | 13.07 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080159 | 0.080159 | 0.080159 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19631 | 0.19631 | 0.19631 | 0.0 | 1.46 Other | | 0.05602 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276640 ave 276640 max 276640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276640 Ave neighs/atom = 138.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467318204881, Press = 0.381900786541215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7883.0734 -7883.0734 -7953.079 -7953.079 270.92867 270.92867 23370.762 23370.762 690.00732 690.00732 96000 -7881.0757 -7881.0757 -7951.0378 -7951.0378 270.76056 270.76056 23349.746 23349.746 2534.3742 2534.3742 Loop time of 13.2328 on 1 procs for 1000 steps with 2000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.570 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17514 | 0.17514 | 0.17514 | 0.0 | 1.32 Other | | 0.05555 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276850 ave 276850 max 276850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276850 Ave neighs/atom = 138.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458840160214, Press = 0.800385442787765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7881.0757 -7881.0757 -7951.0378 -7951.0378 270.76056 270.76056 23349.746 23349.746 2534.3742 2534.3742 97000 -7882.3917 -7882.3917 -7950.5863 -7950.5863 263.92021 263.92021 23377.173 23377.173 403.1582 403.1582 Loop time of 13.2761 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.323 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060117 | 0.060117 | 0.060117 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13562 | 0.13562 | 0.13562 | 0.0 | 1.02 Other | | 0.01588 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277300 ave 277300 max 277300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277300 Ave neighs/atom = 138.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445290719806, Press = 1.41209497110733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7882.3917 -7882.3917 -7950.5863 -7950.5863 263.92021 263.92021 23377.173 23377.173 403.1582 403.1582 98000 -7880.3833 -7880.3833 -7949.9974 -7949.9974 269.41361 269.41361 23416.95 23416.95 -2172.6204 -2172.6204 Loop time of 13.1248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.192 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099034 | 0.099034 | 0.099034 | 0.0 | 0.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19552 | 0.19552 | 0.19552 | 0.0 | 1.49 Other | | 0.03575 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277040 ave 277040 max 277040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277040 Ave neighs/atom = 138.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446555667524, Press = 0.719588142214435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7880.3833 -7880.3833 -7949.9974 -7949.9974 269.41361 269.41361 23416.95 23416.95 -2172.6204 -2172.6204 99000 -7882.0517 -7882.0517 -7953.3348 -7953.3348 275.87269 275.87269 23399.141 23399.141 -1265.8025 -1265.8025 Loop time of 13.7105 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.937 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 1.03 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.15824 | 0.15824 | 0.15824 | 0.0 | 1.15 Other | | 0.03677 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276352 ave 276352 max 276352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276352 Ave neighs/atom = 138.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45302683537, Press = -0.13536188901321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7882.0517 -7882.0517 -7953.3348 -7953.3348 275.87269 275.87269 23399.141 23399.141 -1265.8025 -1265.8025 100000 -7884.258 -7884.258 -7952.8438 -7952.8438 265.43414 265.43414 23378.64 23378.64 406.93227 406.93227 Loop time of 13.4004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.625 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15602 | 0.15602 | 0.15602 | 0.0 | 1.16 Other | | 0.036 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276306 ave 276306 max 276306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276306 Ave neighs/atom = 138.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460792084536, Press = 0.297519974726173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7884.258 -7884.258 -7952.8438 -7952.8438 265.43414 265.43414 23378.64 23378.64 406.93227 406.93227 101000 -7882.3578 -7882.3578 -7954.2055 -7954.2055 278.05786 278.05786 23388.528 23388.528 -515.06479 -515.06479 Loop time of 13.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.713 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23566 | 0.23566 | 0.23566 | 0.0 | 1.78 Other | | 0.01536 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276572 ave 276572 max 276572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276572 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440560259849, Press = 0.00689401333380738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7882.3578 -7882.3578 -7954.2055 -7954.2055 278.05786 278.05786 23388.528 23388.528 -515.06479 -515.06479 102000 -7883.0536 -7883.0536 -7953.1977 -7953.1977 271.4653 271.4653 23338.187 23338.187 2830.8915 2830.8915 Loop time of 13.3663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.815 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07954 | 0.07954 | 0.07954 | 0.0 | 0.60 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.13 Modify | 0.15557 | 0.15557 | 0.15557 | 0.0 | 1.16 Other | | 0.01568 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276686 ave 276686 max 276686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276686 Ave neighs/atom = 138.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426887635879, Press = 0.0998427553507122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7883.0536 -7883.0536 -7953.1977 -7953.1977 271.4653 271.4653 23338.187 23338.187 2830.8915 2830.8915 103000 -7881.3528 -7881.3528 -7952.5097 -7952.5097 275.38467 275.38467 23346.022 23346.022 2691.1527 2691.1527 Loop time of 13.1348 on 1 procs for 1000 steps with 2000 atoms Performance: 6.578 ns/day, 3.649 hours/ns, 76.134 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078867 | 0.078867 | 0.078867 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 1.19 Other | | 0.07548 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419901757547, Press = 0.787043059086001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7881.3528 -7881.3528 -7952.5097 -7952.5097 275.38467 275.38467 23346.022 23346.022 2691.1527 2691.1527 104000 -7880.6592 -7880.6592 -7950.1608 -7950.1608 268.97829 268.97829 23387.088 23387.088 -373.42739 -373.42739 Loop time of 13.2082 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.710 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21578 | 0.21578 | 0.21578 | 0.0 | 1.63 Other | | 0.03558 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42273674552, Press = 0.7514063462375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7880.6592 -7880.6592 -7950.1608 -7950.1608 268.97829 268.97829 23387.088 23387.088 -373.42739 -373.42739 105000 -7882.8717 -7882.8717 -7953.8958 -7953.8958 274.87046 274.87046 23394.88 23394.88 -1001.5632 -1001.5632 Loop time of 13.09 on 1 procs for 1000 steps with 2000 atoms Performance: 6.600 ns/day, 3.636 hours/ns, 76.394 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039302 | 0.039302 | 0.039302 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30651 | 0.30651 | 0.30651 | 0.0 | 2.34 Other | | 0.01564 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276996 ave 276996 max 276996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276996 Ave neighs/atom = 138.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.419835756054, Press = 0.404236720826272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7882.8717 -7882.8717 -7953.8958 -7953.8958 274.87046 274.87046 23394.88 23394.88 -1001.5632 -1001.5632 106000 -7879.1618 -7879.1618 -7951.6202 -7951.6202 280.42148 280.42148 23386.739 23386.739 -183.15343 -183.15343 Loop time of 13.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.658 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078702 | 0.078702 | 0.078702 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17446 | 0.17446 | 0.17446 | 0.0 | 1.32 Other | | 0.04544 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276354 ave 276354 max 276354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276354 Ave neighs/atom = 138.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.435147536206, Press = 0.123572434512068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7879.1618 -7879.1618 -7951.6202 -7951.6202 280.42148 280.42148 23386.739 23386.739 -183.15343 -183.15343 107000 -7881.3423 -7881.3423 -7952.4157 -7952.4157 275.06145 275.06145 23376.654 23376.654 147.65855 147.65855 Loop time of 9.65941 on 1 procs for 1000 steps with 2000 atoms Performance: 8.945 ns/day, 2.683 hours/ns, 103.526 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4706 | 9.4706 | 9.4706 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058583 | 0.058583 | 0.058583 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095325 | 0.095325 | 0.095325 | 0.0 | 0.99 Other | | 0.03484 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276760 ave 276760 max 276760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276760 Ave neighs/atom = 138.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415038703334, Press = 0.388603979106313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7881.3423 -7881.3423 -7952.4157 -7952.4157 275.06145 275.06145 23376.654 23376.654 147.65855 147.65855 108000 -7885.1893 -7885.1893 -7953.6349 -7953.6349 264.89157 264.89157 23380.263 23380.263 -312.8653 -312.8653 Loop time of 11.3141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.385 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.026 | 11.026 | 11.026 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058389 | 0.058389 | 0.058389 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21494 | 0.21494 | 0.21494 | 0.0 | 1.90 Other | | 0.01488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276864 ave 276864 max 276864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276864 Ave neighs/atom = 138.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400596723579, Press = 0.380658437476943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7885.1893 -7885.1893 -7953.6349 -7953.6349 264.89157 264.89157 23380.263 23380.263 -312.8653 -312.8653 109000 -7879.6001 -7879.6001 -7951.0791 -7951.0791 276.63112 276.63112 23399.583 23399.583 -1134.5596 -1134.5596 Loop time of 12.6354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.143 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078866 | 0.078866 | 0.078866 | 0.0 | 0.62 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 1.91 Other | | 0.01501 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276774 ave 276774 max 276774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276774 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.38481997684, Press = 0.244930609585363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7879.6001 -7879.6001 -7951.0791 -7951.0791 276.63112 276.63112 23399.583 23399.583 -1134.5596 -1134.5596 110000 -7883.793 -7883.793 -7952.4596 -7952.4596 265.74663 265.74663 23369.263 23369.263 922.39517 922.39517 Loop time of 11.6548 on 1 procs for 1000 steps with 2000 atoms Performance: 7.413 ns/day, 3.237 hours/ns, 85.801 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 1.33 Other | | 0.01503 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276696 ave 276696 max 276696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276696 Ave neighs/atom = 138.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380198207954, Press = -0.00608370870615682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7883.793 -7883.793 -7952.4596 -7952.4596 265.74663 265.74663 23369.263 23369.263 922.39517 922.39517 111000 -7880.0954 -7880.0954 -7950.2335 -7950.2335 271.44137 271.44137 23364.672 23364.672 1416.6233 1416.6233 Loop time of 13.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.625 ns/day, 3.622 hours/ns, 76.684 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21409 | 0.21409 | 0.21409 | 0.0 | 1.64 Other | | 0.05495 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276828 ave 276828 max 276828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276828 Ave neighs/atom = 138.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377732189807, Press = 0.175472419223177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7880.0954 -7880.0954 -7950.2335 -7950.2335 271.44137 271.44137 23364.672 23364.672 1416.6233 1416.6233 112000 -7882.4233 -7882.4233 -7952.5175 -7952.5175 271.2718 271.2718 23362.466 23362.466 1231.6632 1231.6632 Loop time of 12.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.111 ns/day, 3.375 hours/ns, 82.298 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057959 | 0.057959 | 0.057959 | 0.0 | 0.48 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28335 | 0.28335 | 0.28335 | 0.0 | 2.33 Other | | 0.03491 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276980 ave 276980 max 276980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276980 Ave neighs/atom = 138.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396728834915, Press = 0.828614766110194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7882.4233 -7882.4233 -7952.5175 -7952.5175 271.2718 271.2718 23362.466 23362.466 1231.6632 1231.6632 113000 -7881.3028 -7881.3028 -7950.9849 -7950.9849 269.67686 269.67686 23403.23 23403.23 -1180.0313 -1180.0313 Loop time of 10.6895 on 1 procs for 1000 steps with 2000 atoms Performance: 8.083 ns/day, 2.969 hours/ns, 93.550 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078388 | 0.078388 | 0.078388 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 1.41 Other | | 0.01457 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276876 ave 276876 max 276876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276876 Ave neighs/atom = 138.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392582264234, Press = 0.792086342837556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7881.3028 -7881.3028 -7950.9849 -7950.9849 269.67686 269.67686 23403.23 23403.23 -1180.0313 -1180.0313 114000 -7883.7358 -7883.7358 -7953.6209 -7953.6209 270.4626 270.4626 23411.713 23411.713 -2178.7392 -2178.7392 Loop time of 10.0212 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.789 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7828 | 9.7828 | 9.7828 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044065 | 0.044065 | 0.044065 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17863 | 0.17863 | 0.17863 | 0.0 | 1.78 Other | | 0.01562 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276708 ave 276708 max 276708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276708 Ave neighs/atom = 138.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.368441722873, Press = 0.381630735925548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7883.7358 -7883.7358 -7953.6209 -7953.6209 270.4626 270.4626 23411.713 23411.713 -2178.7392 -2178.7392 115000 -7882.956 -7882.956 -7953.0101 -7953.0101 271.11644 271.11644 23396.948 23396.948 -929.14961 -929.14961 Loop time of 10.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.944 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 1.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.40 Other | | 0.01481 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276324 ave 276324 max 276324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276324 Ave neighs/atom = 138.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367404884267, Press = -0.223052077003481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7882.956 -7882.956 -7953.0101 -7953.0101 271.11644 271.11644 23396.948 23396.948 -929.14961 -929.14961 116000 -7882.8402 -7882.8402 -7951.6517 -7951.6517 266.30767 266.30767 23367.914 23367.914 948.81907 948.81907 Loop time of 9.29292 on 1 procs for 1000 steps with 2000 atoms Performance: 9.297 ns/day, 2.581 hours/ns, 107.609 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.065 | 9.065 | 9.065 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058714 | 0.058714 | 0.058714 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15409 | 0.15409 | 0.15409 | 0.0 | 1.66 Other | | 0.0151 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276464 ave 276464 max 276464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276464 Ave neighs/atom = 138.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378965003071, Press = 0.0959815776262187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7882.8402 -7882.8402 -7951.6517 -7951.6517 266.30767 266.30767 23367.914 23367.914 948.81907 948.81907 117000 -7880.7395 -7880.7395 -7951.6397 -7951.6397 274.39122 274.39122 23375.604 23375.604 526.48841 526.48841 Loop time of 9.36498 on 1 procs for 1000 steps with 2000 atoms Performance: 9.226 ns/day, 2.601 hours/ns, 106.781 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1373 | 9.1373 | 9.1373 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.63 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 1.43 Other | | 0.03521 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276774 ave 276774 max 276774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276774 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394666589076, Press = 0.128201255617229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7880.7395 -7880.7395 -7951.6397 -7951.6397 274.39122 274.39122 23375.604 23375.604 526.48841 526.48841 118000 -7877.8878 -7877.8878 -7949.601 -7949.601 277.53775 277.53775 23365.806 23365.806 1274.0901 1274.0901 Loop time of 12.2727 on 1 procs for 1000 steps with 2000 atoms Performance: 7.040 ns/day, 3.409 hours/ns, 81.482 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19434 | 0.19434 | 0.19434 | 0.0 | 1.58 Other | | 0.01482 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276780 ave 276780 max 276780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276780 Ave neighs/atom = 138.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396547414792, Press = 0.309861137848715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7877.8878 -7877.8878 -7949.601 -7949.601 277.53775 277.53775 23365.806 23365.806 1274.0901 1274.0901 119000 -7882.1574 -7882.1574 -7952.3964 -7952.3964 271.83223 271.83223 23363.514 23363.514 1207.7951 1207.7951 Loop time of 8.78901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.830 ns/day, 2.441 hours/ns, 113.778 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.552 | 8.552 | 8.552 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 2.09 Other | | 0.0149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277048 ave 277048 max 277048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277048 Ave neighs/atom = 138.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413245760849, Press = 0.735264861738654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7882.1574 -7882.1574 -7952.3964 -7952.3964 271.83223 271.83223 23363.514 23363.514 1207.7951 1207.7951 120000 -7877.7521 -7877.7521 -7949.244 -7949.244 276.68087 276.68087 23418.505 23418.505 -2388.9137 -2388.9137 Loop time of 10.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 8.399 ns/day, 2.858 hours/ns, 97.208 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13412 | 0.13412 | 0.13412 | 0.0 | 1.30 Other | | 0.01475 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276854 ave 276854 max 276854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276854 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428295298372, Press = 0.837976919651455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7877.7521 -7877.7521 -7949.244 -7949.244 276.68087 276.68087 23418.505 23418.505 -2388.9137 -2388.9137 121000 -7880.308 -7880.308 -7951.6765 -7951.6765 276.20348 276.20348 23409.49 23409.49 -1729.0722 -1729.0722 Loop time of 8.68287 on 1 procs for 1000 steps with 2000 atoms Performance: 9.951 ns/day, 2.412 hours/ns, 115.169 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5375 | 8.5375 | 8.5375 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.092743 | 0.092743 | 0.092743 | 0.0 | 1.07 Other | | 0.01451 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276506 ave 276506 max 276506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276506 Ave neighs/atom = 138.253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.425073229339, Press = -0.0638631661674535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7880.308 -7880.308 -7951.6765 -7951.6765 276.20348 276.20348 23409.49 23409.49 -1729.0722 -1729.0722 122000 -7886.1684 -7886.1684 -7955.571 -7955.571 268.59506 268.59506 23386.567 23386.567 -763.90245 -763.90245 Loop time of 10.0647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.357 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8775 | 9.8775 | 9.8775 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13399 | 0.13399 | 0.13399 | 0.0 | 1.33 Other | | 0.01481 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276322 ave 276322 max 276322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276322 Ave neighs/atom = 138.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411581581341, Press = -0.215750429055601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7886.1684 -7886.1684 -7955.571 -7955.571 268.59506 268.59506 23386.567 23386.567 -763.90245 -763.90245 123000 -7881.0195 -7881.0195 -7951.5718 -7951.5718 273.04483 273.04483 23376.562 23376.562 382.47357 382.47357 Loop time of 8.73232 on 1 procs for 1000 steps with 2000 atoms Performance: 9.894 ns/day, 2.426 hours/ns, 114.517 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5855 | 8.5855 | 8.5855 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093672 | 0.093672 | 0.093672 | 0.0 | 1.07 Other | | 0.01514 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276202 ave 276202 max 276202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276202 Ave neighs/atom = 138.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390926366411, Press = 0.10552034283416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7881.0195 -7881.0195 -7951.5718 -7951.5718 273.04483 273.04483 23376.562 23376.562 382.47357 382.47357 124000 -7883.1869 -7883.1869 -7953.8011 -7953.8011 273.28445 273.28445 23377.86 23377.86 381.54052 381.54052 Loop time of 9.84483 on 1 procs for 1000 steps with 2000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.576 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6063 | 9.6063 | 9.6063 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058775 | 0.058775 | 0.058775 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 1.67 Other | | 0.01497 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276826 ave 276826 max 276826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276826 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377101153025, Press = 0.282346125556959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7883.1869 -7883.1869 -7953.8011 -7953.8011 273.28445 273.28445 23377.86 23377.86 381.54052 381.54052 125000 -7881.9082 -7881.9082 -7951.6604 -7951.6604 269.94828 269.94828 23371.537 23371.537 671.39544 671.39544 Loop time of 9.34379 on 1 procs for 1000 steps with 2000 atoms Performance: 9.247 ns/day, 2.595 hours/ns, 107.023 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1748 | 9.1748 | 9.1748 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039502 | 0.039502 | 0.039502 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11442 | 0.11442 | 0.11442 | 0.0 | 1.22 Other | | 0.015 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276352 ave 276352 max 276352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276352 Ave neighs/atom = 138.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387478866783, Press = 0.242581746483419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7881.9082 -7881.9082 -7951.6604 -7951.6604 269.94828 269.94828 23371.537 23371.537 671.39544 671.39544 126000 -7878.1686 -7878.1686 -7950.0208 -7950.0208 278.07554 278.07554 23400.704 23400.704 -1071.2525 -1071.2525 Loop time of 9.5286 on 1 procs for 1000 steps with 2000 atoms Performance: 9.067 ns/day, 2.647 hours/ns, 104.947 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3716 | 9.3716 | 9.3716 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10219 | 0.10219 | 0.10219 | 0.0 | 1.07 Other | | 0.01531 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276738 ave 276738 max 276738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276738 Ave neighs/atom = 138.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395772721135, Press = 0.554200587106265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7878.1686 -7878.1686 -7950.0208 -7950.0208 278.07554 278.07554 23400.704 23400.704 -1071.2525 -1071.2525 127000 -7882.7395 -7882.7395 -7952.1403 -7952.1403 268.5884 268.5884 23446.027 23446.027 -4254.0595 -4254.0595 Loop time of 9.83653 on 1 procs for 1000 steps with 2000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.662 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6527 | 9.6527 | 9.6527 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07492 | 0.07492 | 0.07492 | 0.0 | 0.76 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.093889 | 0.093889 | 0.093889 | 0.0 | 0.95 Other | | 0.01495 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276538 ave 276538 max 276538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276538 Ave neighs/atom = 138.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408174630651, Press = 0.166552298106089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7882.7395 -7882.7395 -7952.1403 -7952.1403 268.5884 268.5884 23446.027 23446.027 -4254.0595 -4254.0595 128000 -7883.1558 -7883.1558 -7952.8225 -7952.8225 269.61711 269.61711 23403.919 23403.919 -1455.5041 -1455.5041 Loop time of 9.10526 on 1 procs for 1000 steps with 2000 atoms Performance: 9.489 ns/day, 2.529 hours/ns, 109.827 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9159 | 8.9159 | 8.9159 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13553 | 0.13553 | 0.13553 | 0.0 | 1.49 Other | | 0.01506 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275790 ave 275790 max 275790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275790 Ave neighs/atom = 137.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396582304347, Press = -0.145188244862698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7883.1558 -7883.1558 -7952.8225 -7952.8225 269.61711 269.61711 23403.919 23403.919 -1455.5041 -1455.5041 129000 -7880.9941 -7880.9941 -7952.9721 -7952.9721 278.56242 278.56242 23368.215 23368.215 898.92682 898.92682 Loop time of 9.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.479 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6249 | 9.6249 | 9.6249 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058527 | 0.058527 | 0.058527 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15458 | 0.15458 | 0.15458 | 0.0 | 1.57 Other | | 0.01621 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276374 ave 276374 max 276374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276374 Ave neighs/atom = 138.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397400741906, Press = 0.145661548987334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7880.9941 -7880.9941 -7952.9721 -7952.9721 278.56242 278.56242 23368.215 23368.215 898.92682 898.92682 130000 -7882.5717 -7882.5717 -7952.6495 -7952.6495 271.20854 271.20854 23361.662 23361.662 1388.1271 1388.1271 Loop time of 8.44647 on 1 procs for 1000 steps with 2000 atoms Performance: 10.229 ns/day, 2.346 hours/ns, 118.393 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2784 | 8.2784 | 8.2784 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11479 | 0.11479 | 0.11479 | 0.0 | 1.36 Other | | 0.01476 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276636 ave 276636 max 276636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276636 Ave neighs/atom = 138.318 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392351278924, Press = 0.498069494914505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7882.5717 -7882.5717 -7952.6495 -7952.6495 271.20854 271.20854 23361.662 23361.662 1388.1271 1388.1271 131000 -7880.58 -7880.58 -7949.8521 -7949.8521 268.09016 268.09016 23385.886 23385.886 8.4721401 8.4721401 Loop time of 7.83826 on 1 procs for 1000 steps with 2000 atoms Performance: 11.023 ns/day, 2.177 hours/ns, 127.579 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6501 | 7.6501 | 7.6501 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05829 | 0.05829 | 0.05829 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.094995 | 0.094995 | 0.094995 | 0.0 | 1.21 Other | | 0.03483 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276804 ave 276804 max 276804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276804 Ave neighs/atom = 138.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397252632602, Press = 0.590068365597087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7880.58 -7880.58 -7949.8521 -7949.8521 268.09016 268.09016 23385.886 23385.886 8.4721401 8.4721401 132000 -7885.1765 -7885.1765 -7953.2587 -7953.2587 263.48515 263.48515 23403.836 23403.836 -1539.3463 -1539.3463 Loop time of 7.87917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.966 ns/day, 2.189 hours/ns, 126.917 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6819 | 7.6819 | 7.6819 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04112 | 0.04112 | 0.04112 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13983 | 0.13983 | 0.13983 | 0.0 | 1.77 Other | | 0.01632 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276812 ave 276812 max 276812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276812 Ave neighs/atom = 138.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384651993379, Press = 0.719827413377389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7885.1765 -7885.1765 -7953.2587 -7953.2587 263.48515 263.48515 23403.836 23403.836 -1539.3463 -1539.3463 133000 -7881.3003 -7881.3003 -7951.547 -7951.547 271.86189 271.86189 23428.595 23428.595 -3035.1767 -3035.1767 Loop time of 10.193 on 1 procs for 1000 steps with 2000 atoms Performance: 8.476 ns/day, 2.831 hours/ns, 98.107 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9485 | 9.9485 | 9.9485 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.44 Other | | 0.03595 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276400 ave 276400 max 276400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276400 Ave neighs/atom = 138.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371723013908, Press = 0.263830845552485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7881.3003 -7881.3003 -7951.547 -7951.547 271.86189 271.86189 23428.595 23428.595 -3035.1767 -3035.1767 134000 -7884.1642 -7884.1642 -7953.3724 -7953.3724 267.84273 267.84273 23403.669 23403.669 -1631.797 -1631.797 Loop time of 8.52561 on 1 procs for 1000 steps with 2000 atoms Performance: 10.134 ns/day, 2.368 hours/ns, 117.294 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3531 | 8.3531 | 8.3531 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039967 | 0.039967 | 0.039967 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1173 | 0.1173 | 0.1173 | 0.0 | 1.38 Other | | 0.01521 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276198 ave 276198 max 276198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276198 Ave neighs/atom = 138.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.363198097677, Press = -0.277918338842487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7884.1642 -7884.1642 -7953.3724 -7953.3724 267.84273 267.84273 23403.669 23403.669 -1631.797 -1631.797 135000 -7881.1255 -7881.1255 -7950.6705 -7950.6705 269.14602 269.14602 23370.238 23370.238 889.52641 889.52641 Loop time of 8.39532 on 1 procs for 1000 steps with 2000 atoms Performance: 10.291 ns/day, 2.332 hours/ns, 119.114 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1431 | 8.1431 | 8.1431 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079338 | 0.079338 | 0.079338 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 1.63 Other | | 0.03559 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276382 ave 276382 max 276382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276382 Ave neighs/atom = 138.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352412609653, Press = -0.0834446462460369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7881.1255 -7881.1255 -7950.6705 -7950.6705 269.14602 269.14602 23370.238 23370.238 889.52641 889.52641 136000 -7884.4119 -7884.4119 -7954.522 -7954.522 271.33353 271.33353 23352.392 23352.392 1935.3928 1935.3928 Loop time of 8.37594 on 1 procs for 1000 steps with 2000 atoms Performance: 10.315 ns/day, 2.327 hours/ns, 119.390 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1653 | 8.1653 | 8.1653 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079131 | 0.079131 | 0.079131 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11593 | 0.11593 | 0.11593 | 0.0 | 1.38 Other | | 0.01556 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276884 ave 276884 max 276884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276884 Ave neighs/atom = 138.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337066084782, Press = 0.31481655987624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7884.4119 -7884.4119 -7954.522 -7954.522 271.33353 271.33353 23352.392 23352.392 1935.3928 1935.3928 137000 -7880.7771 -7880.7771 -7952.2219 -7952.2219 276.49883 276.49883 23373.621 23373.621 593.71168 593.71168 Loop time of 8.88191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.728 ns/day, 2.467 hours/ns, 112.588 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7097 | 8.7097 | 8.7097 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060687 | 0.060687 | 0.060687 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.096003 | 0.096003 | 0.096003 | 0.0 | 1.08 Other | | 0.01549 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276652 ave 276652 max 276652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276652 Ave neighs/atom = 138.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.319738798665, Press = 0.336364067085751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7880.7771 -7880.7771 -7952.2219 -7952.2219 276.49883 276.49883 23373.621 23373.621 593.71168 593.71168 138000 -7883.9904 -7883.9904 -7951.2571 -7951.2571 260.32914 260.32914 23383.613 23383.613 58.772163 58.772163 Loop time of 7.85872 on 1 procs for 1000 steps with 2000 atoms Performance: 10.994 ns/day, 2.183 hours/ns, 127.247 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6687 | 7.6687 | 7.6687 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059832 | 0.059832 | 0.059832 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11485 | 0.11485 | 0.11485 | 0.0 | 1.46 Other | | 0.01528 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276836 ave 276836 max 276836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276836 Ave neighs/atom = 138.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.312019082929, Press = 0.401132987783362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7883.9904 -7883.9904 -7951.2571 -7951.2571 260.32914 260.32914 23383.613 23383.613 58.772163 58.772163 139000 -7879.8669 -7879.8669 -7951.5916 -7951.5916 277.5818 277.5818 23401.409 23401.409 -1056.2712 -1056.2712 Loop time of 8.88781 on 1 procs for 1000 steps with 2000 atoms Performance: 9.721 ns/day, 2.469 hours/ns, 112.514 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6938 | 8.6938 | 8.6938 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11647 | 0.11647 | 0.11647 | 0.0 | 1.31 Other | | 0.01589 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276688 ave 276688 max 276688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276688 Ave neighs/atom = 138.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311840574213, Press = 0.232904317532907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7879.8669 -7879.8669 -7951.5916 -7951.5916 277.5818 277.5818 23401.409 23401.409 -1056.2712 -1056.2712 140000 -7882.2029 -7882.2029 -7951.3781 -7951.3781 267.71516 267.71516 23396.215 23396.215 -867.03082 -867.03082 Loop time of 7.45168 on 1 procs for 1000 steps with 2000 atoms Performance: 11.595 ns/day, 2.070 hours/ns, 134.198 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2837 | 7.2837 | 7.2837 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11449 | 0.11449 | 0.11449 | 0.0 | 1.54 Other | | 0.01465 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276478 ave 276478 max 276478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276478 Ave neighs/atom = 138.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23382.7170234905 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0