# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.077997982501984*${_u_distance} variable latticeconst_converted equal 4.077997982501984*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07799798250198 Lattice spacing in x,y,z = 4.078 4.078 4.078 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000468969 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67817.3818985652 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*1*${_u_distance}) variable V0_metal equal 67817.3818985652/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67817.3818985652*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67817.3818985652 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.05033 ghost atom cutoff = 8.05033 binsize = 4.02516, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.05033 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15558.129 -15558.129 -15720 -15720 313.15 313.15 67817.382 67817.382 2549.4085 2549.4085 1000 -15384.927 -15384.927 -15549.537 -15549.537 318.45056 318.45056 68475.194 68475.194 -378.33923 -378.33923 Loop time of 20.2528 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.376 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.751 | 19.751 | 19.751 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 1.78 Other | | 0.04016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15384.927 -15384.927 -15549.537 -15549.537 318.45056 318.45056 68475.194 68475.194 -378.33923 -378.33923 2000 -15399.096 -15399.096 -15561.601 -15561.601 314.37796 314.37796 68411.378 68411.378 299.8647 299.8647 Loop time of 23.3627 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.803 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.961 | 22.961 | 22.961 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041414 | 0.041414 | 0.041414 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 1.28 Other | | 0.06037 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6014 ave 6014 max 6014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539604 ave 539604 max 539604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539604 Ave neighs/atom = 134.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15399.096 -15399.096 -15561.601 -15561.601 314.37796 314.37796 68411.378 68411.378 299.8647 299.8647 3000 -15396.035 -15396.035 -15556.806 -15556.806 311.02206 311.02206 68437.826 68437.826 -64.315766 -64.315766 Loop time of 23.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.700 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.996 | 22.996 | 22.996 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081464 | 0.081464 | 0.081464 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32174 | 0.32174 | 0.32174 | 0.0 | 1.37 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539330 ave 539330 max 539330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539330 Ave neighs/atom = 134.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15396.035 -15396.035 -15556.806 -15556.806 311.02206 311.02206 68437.826 68437.826 -64.315766 -64.315766 4000 -15396.817 -15396.817 -15561.872 -15561.872 319.30939 319.30939 68462.325 68462.325 -1071.8074 -1071.8074 Loop time of 23.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.455 hours/ns, 43.032 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36134 | 0.36134 | 0.36134 | 0.0 | 1.55 Other | | 0.04015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539636 ave 539636 max 539636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539636 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15396.817 -15396.817 -15561.872 -15561.872 319.30939 319.30939 68462.325 68462.325 -1071.8074 -1071.8074 5000 -15395.73 -15395.73 -15559.669 -15559.669 317.15056 317.15056 68357.978 68357.978 1742.5182 1742.5182 Loop time of 23.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.396 hours/ns, 43.430 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.433 | 22.433 | 22.433 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42105 | 0.42105 | 0.42105 | 0.0 | 1.83 Other | | 0.0602 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539520 ave 539520 max 539520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539520 Ave neighs/atom = 134.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.964364243474, Press = -440.988917064019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15395.73 -15395.73 -15559.669 -15559.669 317.15056 317.15056 68357.978 68357.978 1742.5182 1742.5182 6000 -15394.384 -15394.384 -15558.044 -15558.044 316.6118 316.6118 68430.253 68430.253 16.275946 16.275946 Loop time of 21.6555 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.178 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.109 | 21.109 | 21.109 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 1.59 Other | | 0.06035 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539720 ave 539720 max 539720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539720 Ave neighs/atom = 134.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418295775169, Press = -17.4719147267697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15394.384 -15394.384 -15558.044 -15558.044 316.6118 316.6118 68430.253 68430.253 16.275946 16.275946 7000 -15398.699 -15398.699 -15561.315 -15561.315 314.59137 314.59137 68441.637 68441.637 -519.73124 -519.73124 Loop time of 19.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.879 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08143 | 0.08143 | 0.08143 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25658 | 0.25658 | 0.25658 | 0.0 | 1.31 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539626 ave 539626 max 539626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539626 Ave neighs/atom = 134.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.018319405444, Press = -8.89957541241177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15398.699 -15398.699 -15561.315 -15561.315 314.59137 314.59137 68441.637 68441.637 -519.73124 -519.73124 8000 -15395.048 -15395.048 -15557.36 -15557.36 314.00388 314.00388 68390.587 68390.587 1125.5267 1125.5267 Loop time of 24.2766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.192 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.866 | 23.866 | 23.866 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27822 | 0.27822 | 0.27822 | 0.0 | 1.15 Other | | 0.02047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539480 ave 539480 max 539480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539480 Ave neighs/atom = 134.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026317949319, Press = -17.6743796539062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15395.048 -15395.048 -15557.36 -15557.36 314.00388 314.00388 68390.587 68390.587 1125.5267 1125.5267 9000 -15401.069 -15401.069 -15561.11 -15561.11 309.61155 309.61155 68407.318 68407.318 402.04191 402.04191 Loop time of 23.1144 on 1 procs for 1000 steps with 4000 atoms Performance: 3.738 ns/day, 6.421 hours/ns, 43.263 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09179 | 0.09179 | 0.09179 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35327 | 0.35327 | 0.35327 | 0.0 | 1.53 Other | | 0.04042 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539718 ave 539718 max 539718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539718 Ave neighs/atom = 134.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.751931354696, Press = -2.90717744850462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15401.069 -15401.069 -15561.11 -15561.11 309.61155 309.61155 68407.318 68407.318 402.04191 402.04191 10000 -15398.939 -15398.939 -15562.05 -15562.05 315.54947 315.54947 68433.712 68433.712 -365.25806 -365.25806 Loop time of 23.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.923 | 22.923 | 22.923 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.64 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.39248 | 0.39248 | 0.39248 | 0.0 | 1.67 Other | | 0.0606 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5969 ave 5969 max 5969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539576 ave 539576 max 539576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539576 Ave neighs/atom = 134.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.677562757294, Press = -7.78300027519751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15398.939 -15398.939 -15562.05 -15562.05 315.54947 315.54947 68433.712 68433.712 -365.25806 -365.25806 11000 -15393.317 -15393.317 -15555.794 -15555.794 314.32217 314.32217 68382.458 68382.458 1473.3796 1473.3796 Loop time of 23.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.167 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.274 | 23.274 | 23.274 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091607 | 0.091607 | 0.091607 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32914 | 0.32914 | 0.32914 | 0.0 | 1.39 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539486 ave 539486 max 539486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539486 Ave neighs/atom = 134.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.640432913143, Press = -0.601023931760159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15393.317 -15393.317 -15555.794 -15555.794 314.32217 314.32217 68382.458 68382.458 1473.3796 1473.3796 12000 -15400.168 -15400.168 -15561.723 -15561.723 312.53875 312.53875 68496.64 68496.64 -1880.0551 -1880.0551 Loop time of 23.7394 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.124 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.218 | 23.218 | 23.218 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35253 | 0.35253 | 0.35253 | 0.0 | 1.49 Other | | 0.04662 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539794 ave 539794 max 539794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539794 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.691403206465, Press = -2.6605330317063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15400.168 -15400.168 -15561.723 -15561.723 312.53875 312.53875 68496.64 68496.64 -1880.0551 -1880.0551 13000 -15394.109 -15394.109 -15557.364 -15557.364 315.82915 315.82915 68472.775 68472.775 -941.29184 -941.29184 Loop time of 23.9065 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.830 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.459 | 23.459 | 23.459 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30054 | 0.30054 | 0.30054 | 0.0 | 1.26 Other | | 0.02528 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539324 ave 539324 max 539324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539324 Ave neighs/atom = 134.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.539641163701, Press = -11.449296727763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15394.109 -15394.109 -15557.364 -15557.364 315.82915 315.82915 68472.775 68472.775 -941.29184 -941.29184 14000 -15401.88 -15401.88 -15561.385 -15561.385 308.57395 308.57395 68369.403 68369.403 1260.7155 1260.7155 Loop time of 23.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.119 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29867 | 0.29867 | 0.29867 | 0.0 | 1.26 Other | | 0.03614 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539638 ave 539638 max 539638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539638 Ave neighs/atom = 134.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.670774257707, Press = -3.0985933606814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15401.88 -15401.88 -15561.385 -15561.385 308.57395 308.57395 68369.403 68369.403 1260.7155 1260.7155 15000 -15395.672 -15395.672 -15560.454 -15560.454 318.78177 318.78177 68423.739 68423.739 -17.600268 -17.600268 Loop time of 23.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.159 | 23.159 | 23.159 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061401 | 0.061401 | 0.061401 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39362 | 0.39362 | 0.39362 | 0.0 | 1.67 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539688 ave 539688 max 539688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539688 Ave neighs/atom = 134.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.676321820299, Press = -2.38302014122278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15395.672 -15395.672 -15560.454 -15560.454 318.78177 318.78177 68423.739 68423.739 -17.600268 -17.600268 16000 -15403.447 -15403.447 -15562.848 -15562.848 308.37194 308.37194 68450.009 68450.009 -944.57304 -944.57304 Loop time of 23.5716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.424 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.14 | 23.14 | 23.14 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35121 | 0.35121 | 0.35121 | 0.0 | 1.49 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539526 ave 539526 max 539526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539526 Ave neighs/atom = 134.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706281368403, Press = -6.16508355851633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15403.447 -15403.447 -15562.848 -15562.848 308.37194 308.37194 68450.009 68450.009 -944.57304 -944.57304 17000 -15397.336 -15397.336 -15556.399 -15556.399 307.71771 307.71771 68421.244 68421.244 293.10595 293.10595 Loop time of 23.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.116 | 23.116 | 23.116 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35037 | 0.35037 | 0.35037 | 0.0 | 1.48 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031 ave 6031 max 6031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539574 ave 539574 max 539574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539574 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631721257421, Press = -3.09595199212681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15397.336 -15397.336 -15556.399 -15556.399 307.71771 307.71771 68421.244 68421.244 293.10595 293.10595 18000 -15395.065 -15395.065 -15555.903 -15555.903 311.15288 311.15288 68503.224 68503.224 -1644.3411 -1644.3411 Loop time of 25.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.109 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.959 | 24.959 | 24.959 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4064 | 0.4064 | 0.4064 | 0.0 | 1.59 Other | | 0.0204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539668 ave 539668 max 539668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539668 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.634219216135, Press = -3.11505254472068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15395.065 -15395.065 -15555.903 -15555.903 311.15288 311.15288 68503.224 68503.224 -1644.3411 -1644.3411 19000 -15398.196 -15398.196 -15559.18 -15559.18 311.43549 311.43549 68459.056 68459.056 -766.8994 -766.8994 Loop time of 27.5246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.331 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30783 | 0.30783 | 0.30783 | 0.0 | 1.12 Other | | 0.06035 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539408 ave 539408 max 539408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539408 Ave neighs/atom = 134.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765110867547, Press = -6.35928005224924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15398.196 -15398.196 -15559.18 -15559.18 311.43549 311.43549 68459.056 68459.056 -766.8994 -766.8994 20000 -15393.895 -15393.895 -15556.233 -15556.233 314.05435 314.05435 68416.446 68416.446 576.27113 576.27113 Loop time of 27.7794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.998 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.32 | 27.32 | 27.32 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28675 | 0.28675 | 0.28675 | 0.0 | 1.03 Other | | 0.06029 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539594 ave 539594 max 539594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539594 Ave neighs/atom = 134.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728813279646, Press = -2.32773450978378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15393.895 -15393.895 -15556.233 -15556.233 314.05435 314.05435 68416.446 68416.446 576.27113 576.27113 21000 -15401.059 -15401.059 -15561.441 -15561.441 310.26931 310.26931 68406.267 68406.267 354.93647 354.93647 Loop time of 27.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.307 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.984 | 26.984 | 26.984 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061385 | 0.061385 | 0.061385 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43674 | 0.43674 | 0.43674 | 0.0 | 1.59 Other | | 0.06062 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539676 ave 539676 max 539676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539676 Ave neighs/atom = 134.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.807468370902, Press = -3.41440098502579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15401.059 -15401.059 -15561.441 -15561.441 310.26931 310.26931 68406.267 68406.267 354.93647 354.93647 22000 -15395.931 -15395.931 -15558.134 -15558.134 313.79291 313.79291 68453.237 68453.237 -527.97693 -527.97693 Loop time of 27.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.584 hours/ns, 36.626 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 1.35 Other | | 0.04058 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003 ave 6003 max 6003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539646 ave 539646 max 539646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539646 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757356962245, Press = -2.76983209706055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15395.931 -15395.931 -15558.134 -15558.134 313.79291 313.79291 68453.237 68453.237 -527.97693 -527.97693 23000 -15398.042 -15398.042 -15559.508 -15559.508 312.36618 312.36618 68493.696 68493.696 -1715.9517 -1715.9517 Loop time of 28.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.555 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.656 | 27.656 | 27.656 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3477 | 0.3477 | 0.3477 | 0.0 | 1.24 Other | | 0.02032 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539528 ave 539528 max 539528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539528 Ave neighs/atom = 134.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771800185295, Press = -2.71198689676793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15398.042 -15398.042 -15559.508 -15559.508 312.36618 312.36618 68493.696 68493.696 -1715.9517 -1715.9517 24000 -15399.164 -15399.164 -15559.157 -15559.157 309.51771 309.51771 68393.859 68393.859 816.82501 816.82501 Loop time of 26.8886 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.190 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.392 | 26.392 | 26.392 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35523 | 0.35523 | 0.35523 | 0.0 | 1.32 Other | | 0.02015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539570 ave 539570 max 539570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539570 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853714660893, Press = -3.70463170868814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15399.164 -15399.164 -15559.157 -15559.157 309.51771 309.51771 68393.859 68393.859 816.82501 816.82501 25000 -15400.968 -15400.968 -15560.98 -15560.98 309.55485 309.55485 68392.435 68392.435 693.55508 693.55508 Loop time of 27.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.568 hours/ns, 36.703 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.748 | 26.748 | 26.748 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28627 | 0.28627 | 0.28627 | 0.0 | 1.05 Other | | 0.04028 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539738 ave 539738 max 539738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539738 Ave neighs/atom = 134.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865718550607, Press = 0.0687345481540436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15400.968 -15400.968 -15560.98 -15560.98 309.55485 309.55485 68392.435 68392.435 693.55508 693.55508 26000 -15394.52 -15394.52 -15557.159 -15557.159 314.63751 314.63751 68447.239 68447.239 -333.35241 -333.35241 Loop time of 27.0716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.192 ns/day, 7.520 hours/ns, 36.939 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40823 | 0.40823 | 0.40823 | 0.0 | 1.51 Other | | 0.02027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539670 ave 539670 max 539670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539670 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.817461547385, Press = -2.19347533255338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15394.52 -15394.52 -15557.159 -15557.159 314.63751 314.63751 68447.239 68447.239 -333.35241 -333.35241 27000 -15401.622 -15401.622 -15560.417 -15560.417 307.19987 307.19987 68423.741 68423.741 -47.786173 -47.786173 Loop time of 26.31 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.008 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.772 | 25.772 | 25.772 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080951 | 0.080951 | 0.080951 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4366 | 0.4366 | 0.4366 | 0.0 | 1.66 Other | | 0.02041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539722 ave 539722 max 539722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539722 Ave neighs/atom = 134.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.78290407764, Press = -1.41177508252399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15401.622 -15401.622 -15560.417 -15560.417 307.19987 307.19987 68423.741 68423.741 -47.786173 -47.786173 28000 -15395.577 -15395.577 -15556.875 -15556.875 312.04247 312.04247 68471.285 68471.285 -887.16874 -887.16874 Loop time of 26.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.255 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.233 | 26.233 | 26.233 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3366 | 0.3366 | 0.3366 | 0.0 | 1.25 Other | | 0.08047 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539664 ave 539664 max 539664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539664 Ave neighs/atom = 134.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770657681259, Press = -2.23091569584158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15395.577 -15395.577 -15556.875 -15556.875 312.04247 312.04247 68471.285 68471.285 -887.16874 -887.16874 29000 -15393.964 -15393.964 -15555.123 -15555.123 311.77183 311.77183 68420.499 68420.499 537.7749 537.7749 Loop time of 22.99 on 1 procs for 1000 steps with 4000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.497 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.603 | 22.603 | 22.603 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32562 | 0.32562 | 0.32562 | 0.0 | 1.42 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539512 ave 539512 max 539512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539512 Ave neighs/atom = 134.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.735908662704, Press = -1.55445532521083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15393.964 -15393.964 -15555.123 -15555.123 311.77183 311.77183 68420.499 68420.499 537.7749 537.7749 30000 -15396.587 -15396.587 -15558.175 -15558.175 312.60174 312.60174 68418.16 68418.16 386.2504 386.2504 Loop time of 23.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.173 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.755 | 22.755 | 22.755 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26553 | 0.26553 | 0.26553 | 0.0 | 1.15 Other | | 0.04035 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539688 ave 539688 max 539688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539688 Ave neighs/atom = 134.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769640075863, Press = 0.768872486907898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15396.587 -15396.587 -15558.175 -15558.175 312.60174 312.60174 68418.16 68418.16 386.2504 386.2504 31000 -15398.947 -15398.947 -15557.577 -15557.577 306.88061 306.88061 68447.645 68447.645 -381.53043 -381.53043 Loop time of 21.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.953 hours/ns, 46.658 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.104 | 21.104 | 21.104 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041257 | 0.041257 | 0.041257 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24658 | 0.24658 | 0.24658 | 0.0 | 1.15 Other | | 0.04044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6069 ave 6069 max 6069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539570 ave 539570 max 539570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539570 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754021025295, Press = -0.169140514518493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15398.947 -15398.947 -15557.577 -15557.577 306.88061 306.88061 68447.645 68447.645 -381.53043 -381.53043 32000 -15395.824 -15395.824 -15557.306 -15557.306 312.39734 312.39734 68444.298 68444.298 -304.52442 -304.52442 Loop time of 21.9108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.086 hours/ns, 45.640 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091508 | 0.091508 | 0.091508 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 1.63 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539446 ave 539446 max 539446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539446 Ave neighs/atom = 134.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719741090637, Press = -1.76165930224035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15395.824 -15395.824 -15557.306 -15557.306 312.39734 312.39734 68444.298 68444.298 -304.52442 -304.52442 33000 -15394.243 -15394.243 -15558.085 -15558.085 316.96397 316.96397 68433.333 68433.333 -35.549257 -35.549257 Loop time of 21.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.064 ns/day, 5.906 hours/ns, 47.032 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.935 | 20.935 | 20.935 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081681 | 0.081681 | 0.081681 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22527 | 0.22527 | 0.22527 | 0.0 | 1.06 Other | | 0.02037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539564 ave 539564 max 539564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539564 Ave neighs/atom = 134.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754976472919, Press = -1.17384264200894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15394.243 -15394.243 -15558.085 -15558.085 316.96397 316.96397 68433.333 68433.333 -35.549257 -35.549257 34000 -15395.339 -15395.339 -15557.884 -15557.884 314.45437 314.45437 68359.574 68359.574 1858.7836 1858.7836 Loop time of 22.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.275 hours/ns, 44.268 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.024 | 22.024 | 22.024 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.444 | 0.444 | 0.444 | 0.0 | 1.97 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539672 ave 539672 max 539672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539672 Ave neighs/atom = 134.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77176151566, Press = -0.821060660218264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15395.339 -15395.339 -15557.884 -15557.884 314.45437 314.45437 68359.574 68359.574 1858.7836 1858.7836 35000 -15399.833 -15399.833 -15558.554 -15558.554 307.05614 307.05614 68522.653 68522.653 -2439.9397 -2439.9397 Loop time of 21.8908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061124 | 0.061124 | 0.061124 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22519 | 0.22519 | 0.22519 | 0.0 | 1.03 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539674 ave 539674 max 539674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539674 Ave neighs/atom = 134.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799403043015, Press = -0.425640022245128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15399.833 -15399.833 -15558.554 -15558.554 307.05614 307.05614 68522.653 68522.653 -2439.9397 -2439.9397 36000 -15396.703 -15396.703 -15557.837 -15557.837 311.72442 311.72442 68458.751 68458.751 -751.30119 -751.30119 Loop time of 20.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.173 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20 | 20 | 20 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041339 | 0.041339 | 0.041339 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27495 | 0.27495 | 0.27495 | 0.0 | 1.35 Other | | 0.02031 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539466 ave 539466 max 539466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539466 Ave neighs/atom = 134.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828468352134, Press = -2.06603840888626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15396.703 -15396.703 -15557.837 -15557.837 311.72442 311.72442 68458.751 68458.751 -751.30119 -751.30119 37000 -15399.568 -15399.568 -15559.715 -15559.715 309.81535 309.81535 68364.223 68364.223 1601.4215 1601.4215 Loop time of 19.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.942 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.203 | 19.203 | 19.203 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081163 | 0.081163 | 0.081163 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32598 | 0.32598 | 0.32598 | 0.0 | 1.66 Other | | 0.02022 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539672 ave 539672 max 539672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539672 Ave neighs/atom = 134.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841577608322, Press = -0.647198697236897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15399.568 -15399.568 -15559.715 -15559.715 309.81535 309.81535 68364.223 68364.223 1601.4215 1601.4215 38000 -15391.119 -15391.119 -15554.946 -15554.946 316.93445 316.93445 68515.978 68515.978 -1798.7202 -1798.7202 Loop time of 21.1041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.384 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.657 | 20.657 | 20.657 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32517 | 0.32517 | 0.32517 | 0.0 | 1.54 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539690 ave 539690 max 539690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539690 Ave neighs/atom = 134.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892642536944, Press = -0.676884500620952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15391.119 -15391.119 -15554.946 -15554.946 316.93445 316.93445 68515.978 68515.978 -1798.7202 -1798.7202 39000 -15397.039 -15397.039 -15559.986 -15559.986 315.2322 315.2322 68489.984 68489.984 -1617.1796 -1617.1796 Loop time of 18.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.652 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18653 | 0.18653 | 0.18653 | 0.0 | 1.00 Other | | 0.02045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539430 ave 539430 max 539430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539430 Ave neighs/atom = 134.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937272230475, Press = -1.55454211928948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15397.039 -15397.039 -15559.986 -15559.986 315.2322 315.2322 68489.984 68489.984 -1617.1796 -1617.1796 40000 -15393.854 -15393.854 -15557.486 -15557.486 316.556 316.556 68404.767 68404.767 746.49041 746.49041 Loop time of 18.5896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.794 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2836 | 0.2836 | 0.2836 | 0.0 | 1.53 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539464 ave 539464 max 539464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539464 Ave neighs/atom = 134.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.959505593327, Press = -1.67939419419792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15393.854 -15393.854 -15557.486 -15557.486 316.556 316.556 68404.767 68404.767 746.49041 746.49041 41000 -15394.537 -15394.537 -15560.049 -15560.049 320.19404 320.19404 68368.64 68368.64 1484.6189 1484.6189 Loop time of 18.1387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.131 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22689 | 0.22689 | 0.22689 | 0.0 | 1.25 Other | | 0.04027 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539646 ave 539646 max 539646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539646 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.959409508492, Press = -1.39315609587941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15394.537 -15394.537 -15560.049 -15560.049 320.19404 320.19404 68368.64 68368.64 1484.6189 1484.6189 42000 -15396.774 -15396.774 -15559.55 -15559.55 314.89991 314.89991 68451.151 68451.151 -570.16491 -570.16491 Loop time of 15.8334 on 1 procs for 1000 steps with 4000 atoms Performance: 5.457 ns/day, 4.398 hours/ns, 63.158 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24324 | 0.24324 | 0.24324 | 0.0 | 1.54 Other | | 0.02159 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539620 ave 539620 max 539620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539620 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944247175011, Press = -0.150623003871389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15396.774 -15396.774 -15559.55 -15559.55 314.89991 314.89991 68451.151 68451.151 -570.16491 -570.16491 43000 -15389.19 -15389.19 -15556.771 -15556.771 324.1963 324.1963 68424.932 68424.932 385.43695 385.43695 Loop time of 18.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.050 hours/ns, 55.006 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.686 | 17.686 | 17.686 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34695 | 0.34695 | 0.34695 | 0.0 | 1.91 Other | | 0.04356 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539574 ave 539574 max 539574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539574 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95509971927, Press = -0.779128964193811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15389.19 -15389.19 -15556.771 -15556.771 324.1963 324.1963 68424.932 68424.932 385.43695 385.43695 44000 -15398.072 -15398.072 -15557.573 -15557.573 308.56649 308.56649 68432.758 68432.758 -95.528077 -95.528077 Loop time of 17.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.898 ns/day, 4.899 hours/ns, 56.695 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25618 | 0.25618 | 0.25618 | 0.0 | 1.45 Other | | 0.02046 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539724 ave 539724 max 539724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539724 Ave neighs/atom = 134.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.985274578095, Press = -0.743777118389251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15398.072 -15398.072 -15557.573 -15557.573 308.56649 308.56649 68432.758 68432.758 -95.528077 -95.528077 45000 -15395.754 -15395.754 -15561.65 -15561.65 320.93603 320.93603 68410.365 68410.365 284.04374 284.04374 Loop time of 15.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.400 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061242 | 0.061242 | 0.061242 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.54 Other | | 0.02017 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539716 ave 539716 max 539716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539716 Ave neighs/atom = 134.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.994058174047, Press = -0.922273714808477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15395.754 -15395.754 -15561.65 -15561.65 320.93603 320.93603 68410.365 68410.365 284.04374 284.04374 46000 -15396.978 -15396.978 -15560.602 -15560.602 316.5422 316.5422 68422.35 68422.35 -29.254383 -29.254383 Loop time of 21.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.183 | 21.183 | 21.183 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081128 | 0.081128 | 0.081128 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37627 | 0.37627 | 0.37627 | 0.0 | 1.73 Other | | 0.06015 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539706 ave 539706 max 539706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539706 Ave neighs/atom = 134.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.01979889769, Press = -1.1257904903487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15396.978 -15396.978 -15560.602 -15560.602 316.5422 316.5422 68422.35 68422.35 -29.254383 -29.254383 47000 -15392.051 -15392.051 -15555.978 -15555.978 317.12933 317.12933 68407.364 68407.364 808.47318 808.47318 Loop time of 22.3466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.750 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40703 | 0.40703 | 0.40703 | 0.0 | 1.82 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539684 ave 539684 max 539684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539684 Ave neighs/atom = 134.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058089752888, Press = -0.570594894424953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15392.051 -15392.051 -15555.978 -15555.978 317.12933 317.12933 68407.364 68407.364 808.47318 808.47318 48000 -15394.525 -15394.525 -15555.99 -15555.99 312.36493 312.36493 68447.923 68447.923 -329.94866 -329.94866 Loop time of 18.472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.136 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21661 | 0.21661 | 0.21661 | 0.0 | 1.17 Other | | 0.02048 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539728 ave 539728 max 539728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539728 Ave neighs/atom = 134.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.072435983934, Press = -0.686226269374357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15394.525 -15394.525 -15555.99 -15555.99 312.36493 312.36493 68447.923 68447.923 -329.94866 -329.94866 49000 -15394.7 -15394.7 -15558.49 -15558.49 316.86169 316.86169 68441.299 68441.299 -309.06242 -309.06242 Loop time of 22.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.143 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38055 | 0.38055 | 0.38055 | 0.0 | 1.72 Other | | 0.04049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539626 ave 539626 max 539626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539626 Ave neighs/atom = 134.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066713335304, Press = -1.13302034902839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15394.7 -15394.7 -15558.49 -15558.49 316.86169 316.86169 68441.299 68441.299 -309.06242 -309.06242 50000 -15400.152 -15400.152 -15560.754 -15560.754 310.69596 310.69596 68401.354 68401.354 454.13432 454.13432 Loop time of 22.3395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.764 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28572 | 0.28572 | 0.28572 | 0.0 | 1.28 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539628 ave 539628 max 539628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539628 Ave neighs/atom = 134.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058990611291, Press = -0.588607750330492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15400.152 -15400.152 -15560.754 -15560.754 310.69596 310.69596 68401.354 68401.354 454.13432 454.13432 51000 -15393.827 -15393.827 -15557.102 -15557.102 315.86583 315.86583 68470.315 68470.315 -825.84583 -825.84583 Loop time of 21.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.035 ns/day, 5.947 hours/ns, 46.705 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.004 | 21.004 | 21.004 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061026 | 0.061026 | 0.061026 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28519 | 0.28519 | 0.28519 | 0.0 | 1.33 Other | | 0.06086 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539660 ave 539660 max 539660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539660 Ave neighs/atom = 134.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.086207937405, Press = -2.28802806518695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15393.827 -15393.827 -15557.102 -15557.102 315.86583 315.86583 68470.315 68470.315 -825.84583 -825.84583 52000 -15397.945 -15397.945 -15556.767 -15556.767 307.25187 307.25187 68375.55 68375.55 1504.7636 1504.7636 Loop time of 22.0794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.291 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40724 | 0.40724 | 0.40724 | 0.0 | 1.84 Other | | 0.04038 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539612 ave 539612 max 539612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539612 Ave neighs/atom = 134.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058006070319, Press = -0.961481148224686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15397.945 -15397.945 -15556.767 -15556.767 307.25187 307.25187 68375.55 68375.55 1504.7636 1504.7636 53000 -15398.512 -15398.512 -15561.685 -15561.685 315.67005 315.67005 68415.612 68415.612 78.894969 78.894969 Loop time of 17.3153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.752 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.008 | 17.008 | 17.008 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081971 | 0.081971 | 0.081971 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20551 | 0.20551 | 0.20551 | 0.0 | 1.19 Other | | 0.02023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539856 ave 539856 max 539856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539856 Ave neighs/atom = 134.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042089668481, Press = -0.465317705197281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15398.512 -15398.512 -15561.685 -15561.685 315.67005 315.67005 68415.612 68415.612 78.894969 78.894969 54000 -15393.79 -15393.79 -15558.872 -15558.872 319.36141 319.36141 68442.149 68442.149 -323.01657 -323.01657 Loop time of 19.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.930 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.242 | 19.242 | 19.242 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061309 | 0.061309 | 0.061309 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31129 | 0.31129 | 0.31129 | 0.0 | 1.59 Other | | 0.02035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539634 ave 539634 max 539634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539634 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.044653869418, Press = -0.668724594342194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15393.79 -15393.79 -15558.872 -15558.872 319.36141 319.36141 68442.149 68442.149 -323.01657 -323.01657 55000 -15399.538 -15399.538 -15560.179 -15560.179 310.76969 310.76969 68385.902 68385.902 887.59431 887.59431 Loop time of 16.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.675 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06098 | 0.06098 | 0.06098 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 1.24 Other | | 0.04015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539634 ave 539634 max 539634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539634 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.050423779995, Press = -1.14844640008897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15399.538 -15399.538 -15560.179 -15560.179 310.76969 310.76969 68385.902 68385.902 887.59431 887.59431 56000 -15394.994 -15394.994 -15561.15 -15561.15 321.43903 321.43903 68363.909 68363.909 1498.184 1498.184 Loop time of 19.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.312 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 1.25 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539668 ave 539668 max 539668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539668 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68429.0004571331 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0