# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.150138273835182*${_u_distance} variable latticeconst_converted equal 3.150138273835182*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15013827383518 Lattice spacing in x,y,z = 3.15014 3.15014 3.15014 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5014 31.5014 31.5014) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203929 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31259.9912470721 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*1*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31259.9912470721*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31259.9912470721 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13544.26 -13544.26 -13620.007 -13620.007 293.15 293.15 31259.991 31259.991 2588.2277 2588.2277 1000 -13468.239 -13468.239 -13542.919 -13542.919 289.01823 289.01823 31381.954 31381.954 -485.25623 -485.25623 Loop time of 14.3799 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.994 hours/ns, 69.542 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.91 | 13.91 | 13.91 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.92 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.28479 | 0.28479 | 0.28479 | 0.0 | 1.98 Other | | 0.05216 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13468.239 -13468.239 -13542.919 -13542.919 289.01823 289.01823 31381.954 31381.954 -485.25623 -485.25623 2000 -13466.029 -13466.029 -13541.128 -13541.128 290.64177 290.64177 31377.025 31377.025 39.205411 39.205411 Loop time of 14.4064 on 1 procs for 1000 steps with 2000 atoms Performance: 5.997 ns/day, 4.002 hours/ns, 69.414 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.043 | 14.043 | 14.043 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23841 | 0.23841 | 0.23841 | 0.0 | 1.65 Other | | 0.01205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13466.029 -13466.029 -13541.128 -13541.128 290.64177 290.64177 31377.025 31377.025 39.205411 39.205411 3000 -13469.523 -13469.523 -13547.732 -13547.732 302.67801 302.67801 31373.879 31373.879 -201.56826 -201.56826 Loop time of 14.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.007 ns/day, 3.995 hours/ns, 69.526 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072605 | 0.072605 | 0.072605 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26509 | 0.26509 | 0.26509 | 0.0 | 1.84 Other | | 0.01197 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277840 ave 277840 max 277840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277840 Ave neighs/atom = 138.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13469.523 -13469.523 -13547.732 -13547.732 302.67801 302.67801 31373.879 31373.879 -201.56826 -201.56826 4000 -13465.957 -13465.957 -13541.596 -13541.596 292.73162 292.73162 31373.318 31373.318 339.01252 339.01252 Loop time of 15.0718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.733 ns/day, 4.187 hours/ns, 66.349 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.722 | 14.722 | 14.722 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26484 | 0.26484 | 0.26484 | 0.0 | 1.76 Other | | 0.03197 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 138.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13465.957 -13465.957 -13541.596 -13541.596 292.73162 292.73162 31373.318 31373.318 339.01252 339.01252 5000 -13469.132 -13469.132 -13543.305 -13543.305 287.05702 287.05702 31369.362 31369.362 238.53033 238.53033 Loop time of 14.9518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.882 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093179 | 0.093179 | 0.093179 | 0.0 | 0.62 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 1.11 Other | | 0.03201 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277836 ave 277836 max 277836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277836 Ave neighs/atom = 138.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.048326274526, Press = -146.958143385782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13469.132 -13469.132 -13543.305 -13543.305 287.05702 287.05702 31369.362 31369.362 238.53033 238.53033 6000 -13466.787 -13466.787 -13544.532 -13544.532 300.88414 300.88414 31394.148 31394.148 -1788.4041 -1788.4041 Loop time of 14.9597 on 1 procs for 1000 steps with 2000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.846 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.677 | 14.677 | 14.677 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2178 | 0.2178 | 0.2178 | 0.0 | 1.46 Other | | 0.01193 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277768 ave 277768 max 277768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277768 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.399103706833, Press = -9.2614854144998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13466.787 -13466.787 -13544.532 -13544.532 300.88414 300.88414 31394.148 31394.148 -1788.4041 -1788.4041 7000 -13467.927 -13467.927 -13544.147 -13544.147 294.97948 294.97948 31348.499 31348.499 1975.34 1975.34 Loop time of 14.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.948 hours/ns, 70.366 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.04 Other | | 0.02204 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277428 ave 277428 max 277428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277428 Ave neighs/atom = 138.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.636479340954, Press = 7.17274498653974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13467.927 -13467.927 -13544.147 -13544.147 294.97948 294.97948 31348.499 31348.499 1975.34 1975.34 8000 -13464.6 -13464.6 -13543.75 -13543.75 306.32076 306.32076 31410.026 31410.026 -2815.2344 -2815.2344 Loop time of 15.4582 on 1 procs for 1000 steps with 2000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.691 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.99 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.2064 | 0.2064 | 0.2064 | 0.0 | 1.34 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278150 ave 278150 max 278150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278150 Ave neighs/atom = 139.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778062738329, Press = -14.4691757387176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13464.6 -13464.6 -13543.75 -13543.75 306.32076 306.32076 31410.026 31410.026 -2815.2344 -2815.2344 9000 -13468.598 -13468.598 -13542.388 -13542.388 285.57432 285.57432 31382.225 31382.225 -466.90937 -466.90937 Loop time of 16.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.659 hours/ns, 59.627 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.338 | 16.338 | 16.338 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073034 | 0.073034 | 0.073034 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34723 | 0.34723 | 0.34723 | 0.0 | 2.07 Other | | 0.01218 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.610207126935, Press = 10.0508642202195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13468.598 -13468.598 -13542.388 -13542.388 285.57432 285.57432 31382.225 31382.225 -466.90937 -466.90937 10000 -13463.264 -13463.264 -13538.406 -13538.406 290.80813 290.80813 31349.727 31349.727 2576.2356 2576.2356 Loop time of 16.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.815 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092603 | 0.092603 | 0.092603 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 1.00 Other | | 0.01197 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277624 ave 277624 max 277624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277624 Ave neighs/atom = 138.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.870795819306, Press = -5.903120938387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13463.264 -13463.264 -13538.406 -13538.406 290.80813 290.80813 31349.727 31349.727 2576.2356 2576.2356 11000 -13468.818 -13468.818 -13546.467 -13546.467 300.51215 300.51215 31385.648 31385.648 -946.27627 -946.27627 Loop time of 16.6307 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053939 | 0.053939 | 0.053939 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28587 | 0.28587 | 0.28587 | 0.0 | 1.72 Other | | 0.05195 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278452 ave 278452 max 278452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278452 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.028574332426, Press = -2.37762736573948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13468.818 -13468.818 -13546.467 -13546.467 300.51215 300.51215 31385.648 31385.648 -946.27627 -946.27627 12000 -13465.206 -13465.206 -13541.995 -13541.995 297.18161 297.18161 31378.322 31378.322 -27.632948 -27.632948 Loop time of 16.6501 on 1 procs for 1000 steps with 2000 atoms Performance: 5.189 ns/day, 4.625 hours/ns, 60.060 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09261 | 0.09261 | 0.09261 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22575 | 0.22575 | 0.22575 | 0.0 | 1.36 Other | | 0.03215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.130507539165, Press = -0.312610919401844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13465.206 -13465.206 -13541.995 -13541.995 297.18161 297.18161 31378.322 31378.322 -27.632948 -27.632948 13000 -13468.662 -13468.662 -13543.094 -13543.094 288.0561 288.0561 31359.69 31359.69 1180.3207 1180.3207 Loop time of 16.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 5.142 ns/day, 4.667 hours/ns, 59.517 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09299 | 0.09299 | 0.09299 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30658 | 0.30658 | 0.30658 | 0.0 | 1.82 Other | | 0.01239 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278074 ave 278074 max 278074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278074 Ave neighs/atom = 139.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.053695008106, Press = -0.884205821264608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13468.662 -13468.662 -13543.094 -13543.094 288.0561 288.0561 31359.69 31359.69 1180.3207 1180.3207 14000 -13466.801 -13466.801 -13542.715 -13542.715 293.79483 293.79483 31368.606 31368.606 685.09811 685.09811 Loop time of 16.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.181 ns/day, 4.632 hours/ns, 59.965 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.324 | 16.324 | 16.324 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092947 | 0.092947 | 0.092947 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20732 | 0.20732 | 0.20732 | 0.0 | 1.24 Other | | 0.05221 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277860 ave 277860 max 277860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277860 Ave neighs/atom = 138.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.17947843429, Press = -6.79367688887862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13466.801 -13466.801 -13542.715 -13542.715 293.79483 293.79483 31368.606 31368.606 685.09811 685.09811 15000 -13465.861 -13465.861 -13541.521 -13541.521 292.80944 292.80944 31421.549 31421.549 -3535.9805 -3535.9805 Loop time of 16.5509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.220 ns/day, 4.597 hours/ns, 60.420 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.89 Other | | 0.01208 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.109513104867, Press = 1.70117243120341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13465.861 -13465.861 -13541.521 -13541.521 292.80944 292.80944 31421.549 31421.549 -3535.9805 -3535.9805 16000 -13467.941 -13467.941 -13543.354 -13543.354 291.85845 291.85845 31348.216 31348.216 2068.9609 2068.9609 Loop time of 15.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 5.728 ns/day, 4.190 hours/ns, 66.294 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072708 | 0.072708 | 0.072708 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20594 | 0.20594 | 0.20594 | 0.0 | 1.37 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.332037357783, Press = 2.77705700041179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13467.941 -13467.941 -13543.354 -13543.354 291.85845 291.85845 31348.216 31348.216 2068.9609 2068.9609 17000 -13466.706 -13466.706 -13544.037 -13544.037 299.28028 299.28028 31372.27 31372.27 265.9691 265.9691 Loop time of 14.7701 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.103 hours/ns, 67.704 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09323 | 0.09323 | 0.09323 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12575 | 0.12575 | 0.12575 | 0.0 | 0.85 Other | | 0.07198 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278028 ave 278028 max 278028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278028 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.240090765701, Press = -4.36484218756451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13466.706 -13466.706 -13544.037 -13544.037 299.28028 299.28028 31372.27 31372.27 265.9691 265.9691 18000 -13465.637 -13465.637 -13543.876 -13543.876 302.79308 302.79308 31395.235 31395.235 -1592.7585 -1592.7585 Loop time of 14.3483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.022 ns/day, 3.986 hours/ns, 69.695 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20633 | 0.20633 | 0.20633 | 0.0 | 1.44 Other | | 0.01196 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.205719582838, Press = 0.411532555056589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13465.637 -13465.637 -13543.876 -13543.876 302.79308 302.79308 31395.235 31395.235 -1592.7585 -1592.7585 19000 -13464.89 -13464.89 -13540.05 -13540.05 290.87947 290.87947 31353.442 31353.442 1903.1343 1903.1343 Loop time of 14.6578 on 1 procs for 1000 steps with 2000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.223 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.307 | 14.307 | 14.307 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22655 | 0.22655 | 0.22655 | 0.0 | 1.55 Other | | 0.01189 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277366 ave 277366 max 277366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277366 Ave neighs/atom = 138.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.129443408653, Press = -0.24649516282394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13464.89 -13464.89 -13540.05 -13540.05 290.87947 290.87947 31353.442 31353.442 1903.1343 1903.1343 20000 -13466.46 -13466.46 -13544.436 -13544.436 301.77493 301.77493 31391.731 31391.731 -1416.6171 -1416.6171 Loop time of 14.4381 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.261 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.29 Other | | 0.0118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278294 ave 278294 max 278294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278294 Ave neighs/atom = 139.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.241789735266, Press = -3.40043625249974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13466.46 -13466.46 -13544.436 -13544.436 301.77493 301.77493 31391.731 31391.731 -1416.6171 -1416.6171 21000 -13465.771 -13465.771 -13543.098 -13543.098 299.26206 299.26206 31409.411 31409.411 -2850.0636 -2850.0636 Loop time of 14.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.017 ns/day, 3.989 hours/ns, 69.640 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.128 | 14.128 | 14.128 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072468 | 0.072468 | 0.072468 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.02 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277388 ave 277388 max 277388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277388 Ave neighs/atom = 138.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.229675135563, Press = 3.76247696889542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13465.771 -13465.771 -13543.098 -13543.098 299.26206 299.26206 31409.411 31409.411 -2850.0636 -2850.0636 22000 -13471.967 -13471.967 -13546.354 -13546.354 287.88647 287.88647 31311.575 31311.575 4901.1864 4901.1864 Loop time of 13.73 on 1 procs for 1000 steps with 2000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.833 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092587 | 0.092587 | 0.092587 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 1.50 Other | | 0.03177 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.136109230674, Press = 0.959128842968132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13471.967 -13471.967 -13546.354 -13546.354 287.88647 287.88647 31311.575 31311.575 4901.1864 4901.1864 23000 -13467.185 -13467.185 -13546.356 -13546.356 306.40104 306.40104 31381.984 31381.984 -696.33509 -696.33509 Loop time of 13.4415 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.397 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.051 | 13.051 | 13.051 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092841 | 0.092841 | 0.092841 | 0.0 | 0.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26596 | 0.26596 | 0.26596 | 0.0 | 1.98 Other | | 0.03192 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278200 ave 278200 max 278200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278200 Ave neighs/atom = 139.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.954479104078, Press = -3.03099321135034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13467.185 -13467.185 -13546.356 -13546.356 306.40104 306.40104 31381.984 31381.984 -696.33509 -696.33509 24000 -13470.796 -13470.796 -13545.98 -13545.98 290.96809 290.96809 31400.174 31400.174 -2400.9487 -2400.9487 Loop time of 13.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 6.188 ns/day, 3.879 hours/ns, 71.619 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.532 | 13.532 | 13.532 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27583 | 0.27583 | 0.27583 | 0.0 | 1.98 Other | | 0.05196 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277514 ave 277514 max 277514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277514 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.823617613729, Press = 0.0887310529065334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13470.796 -13470.796 -13545.98 -13545.98 290.96809 290.96809 31400.174 31400.174 -2400.9487 -2400.9487 25000 -13467.366 -13467.366 -13542.848 -13542.848 292.12054 292.12054 31356.993 31356.993 1582.5133 1582.5133 Loop time of 12.9293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.683 ns/day, 3.591 hours/ns, 77.344 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2044 | 0.2044 | 0.2044 | 0.0 | 1.58 Other | | 0.01198 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.692971837306, Press = 2.24649512093997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13467.366 -13467.366 -13542.848 -13542.848 292.12054 292.12054 31356.993 31356.993 1582.5133 1582.5133 26000 -13471.598 -13471.598 -13546.601 -13546.601 290.26833 290.26833 31361.434 31361.434 726.17983 726.17983 Loop time of 12.4967 on 1 procs for 1000 steps with 2000 atoms Performance: 6.914 ns/day, 3.471 hours/ns, 80.021 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.106 | 12.106 | 12.106 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 1.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2262 | 0.2262 | 0.2262 | 0.0 | 1.81 Other | | 0.03173 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278084 ave 278084 max 278084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278084 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.562215978017, Press = -2.06979787414705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13471.598 -13471.598 -13546.601 -13546.601 290.26833 290.26833 31361.434 31361.434 726.17983 726.17983 27000 -13467.741 -13467.741 -13544.389 -13544.389 296.63431 296.63431 31393.301 31393.301 -1741.606 -1741.606 Loop time of 12.5738 on 1 procs for 1000 steps with 2000 atoms Performance: 6.871 ns/day, 3.493 hours/ns, 79.530 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21115 | 0.21115 | 0.21115 | 0.0 | 1.68 Other | | 0.03181 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277484 ave 277484 max 277484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277484 Ave neighs/atom = 138.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.547165328759, Press = 0.233006270941348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13467.741 -13467.741 -13544.389 -13544.389 296.63431 296.63431 31393.301 31393.301 -1741.606 -1741.606 28000 -13465.289 -13465.289 -13543.218 -13543.218 301.5945 301.5945 31360.808 31360.808 1215.2809 1215.2809 Loop time of 12.8919 on 1 procs for 1000 steps with 2000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.568 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052596 | 0.052596 | 0.052596 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 1.22 Other | | 0.03193 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277358 ave 277358 max 277358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277358 Ave neighs/atom = 138.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.534007077047, Press = 0.549743803929858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13465.289 -13465.289 -13543.218 -13543.218 301.5945 301.5945 31360.808 31360.808 1215.2809 1215.2809 29000 -13468.719 -13468.719 -13545.327 -13545.327 296.48288 296.48288 31382.651 31382.651 -810.74059 -810.74059 Loop time of 12.987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.653 ns/day, 3.608 hours/ns, 77.000 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.716 | 12.716 | 12.716 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19628 | 0.19628 | 0.19628 | 0.0 | 1.51 Other | | 0.01197 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.590382378036, Press = -0.673256660812328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13468.719 -13468.719 -13545.327 -13545.327 296.48288 296.48288 31382.651 31382.651 -810.74059 -810.74059 30000 -13466.066 -13466.066 -13541.329 -13541.329 291.27649 291.27649 31380.073 31380.073 -156.65038 -156.65038 Loop time of 12.9873 on 1 procs for 1000 steps with 2000 atoms Performance: 6.653 ns/day, 3.608 hours/ns, 76.998 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052528 | 0.052528 | 0.052528 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23288 | 0.23288 | 0.23288 | 0.0 | 1.79 Other | | 0.01175 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.561843486431, Press = 0.0417070379676043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13466.066 -13466.066 -13541.329 -13541.329 291.27649 291.27649 31380.073 31380.073 -156.65038 -156.65038 31000 -13467.745 -13467.745 -13541.776 -13541.776 286.50587 286.50587 31351.031 31351.031 2167.5803 2167.5803 Loop time of 11.8599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.285 ns/day, 3.294 hours/ns, 84.318 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072608 | 0.072608 | 0.072608 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17667 | 0.17667 | 0.17667 | 0.0 | 1.49 Other | | 0.01175 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277742 ave 277742 max 277742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277742 Ave neighs/atom = 138.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.443163303161, Press = -0.408350306691926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13467.745 -13467.745 -13541.776 -13541.776 286.50587 286.50587 31351.031 31351.031 2167.5803 2167.5803 32000 -13469.229 -13469.229 -13545.939 -13545.939 296.87431 296.87431 31402.577 31402.577 -2422.103 -2422.103 Loop time of 13.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.861 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.82 Other | | 0.01198 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277834 ave 277834 max 277834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277834 Ave neighs/atom = 138.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.380560027631, Press = -2.31632695023229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13469.229 -13469.229 -13545.939 -13545.939 296.87431 296.87431 31402.577 31402.577 -2422.103 -2422.103 33000 -13466.391 -13466.391 -13542.744 -13542.744 295.4936 295.4936 31389.787 31389.787 -1191.4809 -1191.4809 Loop time of 12.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.293 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.724 | 12.724 | 12.724 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 1.00 Other | | 0.05187 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277162 ave 277162 max 277162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277162 Ave neighs/atom = 138.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355872553315, Press = 1.053395770373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13466.391 -13466.391 -13542.744 -13542.744 295.4936 295.4936 31389.787 31389.787 -1191.4809 -1191.4809 34000 -13467.578 -13467.578 -13541.789 -13541.789 287.20409 287.20409 31342.314 31342.314 2660.9336 2660.9336 Loop time of 13.5908 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.579 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.339 | 13.339 | 13.339 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 1.23 Other | | 0.05194 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277726 ave 277726 max 277726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277726 Ave neighs/atom = 138.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259080218217, Press = 0.236360124077822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13467.578 -13467.578 -13541.789 -13541.789 287.20409 287.20409 31342.314 31342.314 2660.9336 2660.9336 35000 -13468.065 -13468.065 -13544.028 -13544.028 293.98509 293.98509 31384.209 31384.209 -996.30266 -996.30266 Loop time of 12.7968 on 1 procs for 1000 steps with 2000 atoms Performance: 6.752 ns/day, 3.555 hours/ns, 78.145 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072383 | 0.072383 | 0.072383 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23719 | 0.23719 | 0.23719 | 0.0 | 1.85 Other | | 0.03182 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278556 ave 278556 max 278556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278556 Ave neighs/atom = 139.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.256620832443, Press = -2.29843567502464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13468.065 -13468.065 -13544.028 -13544.028 293.98509 293.98509 31384.209 31384.209 -996.30266 -996.30266 36000 -13466.521 -13466.521 -13543.006 -13543.006 296.00571 296.00571 31411.638 31411.638 -2899.4821 -2899.4821 Loop time of 13.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.328 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.084 | 13.084 | 13.084 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.96 Other | | 0.01185 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277724 ave 277724 max 277724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277724 Ave neighs/atom = 138.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.224247663429, Press = 0.832657382517476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13466.521 -13466.521 -13543.006 -13543.006 296.00571 296.00571 31411.638 31411.638 -2899.4821 -2899.4821 37000 -13470.988 -13470.988 -13545.973 -13545.973 290.19891 290.19891 31344.656 31344.656 2230.1783 2230.1783 Loop time of 12.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 6.715 ns/day, 3.574 hours/ns, 77.725 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.616 | 12.616 | 12.616 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.98 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.170854498022, Press = 0.654810064108523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13470.988 -13470.988 -13545.973 -13545.973 290.19891 290.19891 31344.656 31344.656 2230.1783 2230.1783 38000 -13468.279 -13468.279 -13543.213 -13543.213 290.00219 290.00219 31375.822 31375.822 -57.872934 -57.872934 Loop time of 13.2496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.474 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052853 | 0.052853 | 0.052853 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22749 | 0.22749 | 0.22749 | 0.0 | 1.72 Other | | 0.03199 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277940 ave 277940 max 277940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277940 Ave neighs/atom = 138.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.191697914569, Press = -0.726993404646003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13468.279 -13468.279 -13543.213 -13543.213 290.00219 290.00219 31375.822 31375.822 -57.872934 -57.872934 39000 -13466.689 -13466.689 -13543.261 -13543.261 296.33902 296.33902 31382.528 31382.528 -451.23953 -451.23953 Loop time of 12.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.008 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22689 | 0.22689 | 0.22689 | 0.0 | 1.84 Other | | 0.01178 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277670 ave 277670 max 277670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277670 Ave neighs/atom = 138.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.176307608976, Press = 0.885785385690164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13466.689 -13466.689 -13543.261 -13543.261 296.33902 296.33902 31382.528 31382.528 -451.23953 -451.23953 40000 -13469.455 -13469.455 -13544.103 -13544.103 288.89525 288.89525 31345.715 31345.715 2303.4206 2303.4206 Loop time of 12.6506 on 1 procs for 1000 steps with 2000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.048 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072339 | 0.072339 | 0.072339 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.84 Other | | 0.01173 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277710 ave 277710 max 277710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277710 Ave neighs/atom = 138.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.107654747896, Press = -0.402930546037578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13469.455 -13469.455 -13544.103 -13544.103 288.89525 288.89525 31345.715 31345.715 2303.4206 2303.4206 41000 -13469.63 -13469.63 -13545.19 -13545.19 292.42585 292.42585 31417.132 31417.132 -3646.2796 -3646.2796 Loop time of 12.315 on 1 procs for 1000 steps with 2000 atoms Performance: 7.016 ns/day, 3.421 hours/ns, 81.202 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17681 | 0.17681 | 0.17681 | 0.0 | 1.44 Other | | 0.09209 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278094 ave 278094 max 278094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278094 Ave neighs/atom = 139.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.096247248027, Press = -2.68339823702557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13469.63 -13469.63 -13545.19 -13545.19 292.42585 292.42585 31417.132 31417.132 -3646.2796 -3646.2796 42000 -13465.24 -13465.24 -13541.396 -13541.396 294.73029 294.73029 31386.398 31386.398 -809.61436 -809.61436 Loop time of 12.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.378 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.181 | 12.181 | 12.181 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09208 | 0.09208 | 0.09208 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.93 Other | | 0.05175 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276978 ave 276978 max 276978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276978 Ave neighs/atom = 138.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112951058264, Press = 1.28270741101663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13465.24 -13465.24 -13541.396 -13541.396 294.73029 294.73029 31386.398 31386.398 -809.61436 -809.61436 43000 -13469.112 -13469.112 -13545.377 -13545.377 295.15388 295.15388 31356.739 31356.739 1441.9328 1441.9328 Loop time of 11.3533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.080 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052238 | 0.052238 | 0.052238 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 1.38 Other | | 0.04167 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277678 ave 277678 max 277678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277678 Ave neighs/atom = 138.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.15274816951, Press = 0.378233288849776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13469.112 -13469.112 -13545.377 -13545.377 295.15388 295.15388 31356.739 31356.739 1441.9328 1441.9328 44000 -13469.989 -13469.989 -13545.332 -13545.332 291.58633 291.58633 31372.8 31372.8 -17.226271 -17.226271 Loop time of 11.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.372 ns/day, 3.256 hours/ns, 85.323 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20652 | 0.20652 | 0.20652 | 0.0 | 1.76 Other | | 0.09174 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277494 ave 277494 max 277494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277494 Ave neighs/atom = 138.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.156650749228, Press = -0.713040811670979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13469.989 -13469.989 -13545.332 -13545.332 291.58633 291.58633 31372.8 31372.8 -17.226271 -17.226271 45000 -13467.171 -13467.171 -13542.32 -13542.32 290.83349 290.83349 31417.794 31417.794 -3426.7252 -3426.7252 Loop time of 11.731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.244 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.52 | 11.52 | 11.52 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072498 | 0.072498 | 0.072498 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.91 Other | | 0.03192 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277588 ave 277588 max 277588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277588 Ave neighs/atom = 138.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10960837174, Press = 0.362426469667301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13467.171 -13467.171 -13542.32 -13542.32 290.83349 290.83349 31417.794 31417.794 -3426.7252 -3426.7252 46000 -13469.748 -13469.748 -13544.076 -13544.076 287.65617 287.65617 31336.086 31336.086 3065.8625 3065.8625 Loop time of 11.6732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.402 ns/day, 3.243 hours/ns, 85.666 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27688 | 0.27688 | 0.27688 | 0.0 | 2.37 Other | | 0.01211 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277328 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.090917584011, Press = 1.85659856162415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13469.748 -13469.748 -13544.076 -13544.076 287.65617 287.65617 31336.086 31336.086 3065.8625 3065.8625 47000 -13470.088 -13470.088 -13544.474 -13544.474 287.87916 287.87916 31356.22 31356.22 1424.7114 1424.7114 Loop time of 11.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.676 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 1.44 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278086 ave 278086 max 278086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278086 Ave neighs/atom = 139.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.086687186251, Press = -0.836081953844194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13470.088 -13470.088 -13544.474 -13544.474 287.87916 287.87916 31356.22 31356.22 1424.7114 1424.7114 48000 -13466.746 -13466.746 -13543.812 -13543.812 298.25289 298.25289 31411.534 31411.534 -3010.6498 -3010.6498 Loop time of 11.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.097 hours/ns, 89.681 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032109 | 0.032109 | 0.032109 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18178 | 0.18178 | 0.18178 | 0.0 | 1.63 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31375.0598242788 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0