# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.40011 6.40011 6.40011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.0011 64.0011 64.0011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000470877 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.142 | 4.142 | 4.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.458 -16124.458 -16286.328 -16286.328 313.15 313.15 262157.26 262157.26 334312.98 334312.98 1000 -14581.963 -14581.963 -14681.999 -14681.999 193.52667 193.52667 495735.56 495735.56 2195.7324 2195.7324 Loop time of 11.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.192 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 91.51 Neigh | 0.43919 | 0.43919 | 0.43919 | 0.0 | 3.87 Comm | 0.090887 | 0.090887 | 0.090887 | 0.0 | 0.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41577 | 0.41577 | 0.41577 | 0.0 | 3.67 Other | | 0.01662 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90716 ave 90716 max 90716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90716 Ave neighs/atom = 22.679 Neighbor list builds = 24 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.163 | 4.163 | 4.163 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14581.963 -14581.963 -14681.999 -14681.999 193.52667 193.52667 495735.56 495735.56 2195.7324 2195.7324 2000 -14501.751 -14501.751 -14663.593 -14663.593 313.09463 313.09463 704192.92 704192.92 1159.145 1159.145 Loop time of 8.43877 on 1 procs for 1000 steps with 4000 atoms Performance: 10.238 ns/day, 2.344 hours/ns, 118.501 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6482 | 7.6482 | 7.6482 | 0.0 | 90.63 Neigh | 0.28782 | 0.28782 | 0.28782 | 0.0 | 3.41 Comm | 0.048418 | 0.048418 | 0.048418 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39743 | 0.39743 | 0.39743 | 0.0 | 4.71 Other | | 0.05683 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69060 ave 69060 max 69060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69060 Ave neighs/atom = 17.265 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.176 | 4.176 | 4.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14501.751 -14501.751 -14663.593 -14663.593 313.09463 313.09463 704192.92 704192.92 1159.145 1159.145 3000 -14476.957 -14476.957 -14639.521 -14639.521 314.49045 314.49045 906634.3 906634.3 563.72199 563.72199 Loop time of 6.75141 on 1 procs for 1000 steps with 4000 atoms Performance: 12.797 ns/day, 1.875 hours/ns, 148.117 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0155 | 6.0155 | 6.0155 | 0.0 | 89.10 Neigh | 0.1641 | 0.1641 | 0.1641 | 0.0 | 2.43 Comm | 0.044231 | 0.044231 | 0.044231 | 0.0 | 0.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49099 | 0.49099 | 0.49099 | 0.0 | 7.27 Other | | 0.03658 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2760 ave 2760 max 2760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55268 ave 55268 max 55268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55268 Ave neighs/atom = 13.817 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14476.957 -14476.957 -14639.521 -14639.521 314.49045 314.49045 906634.3 906634.3 563.72199 563.72199 4000 -14465.789 -14465.789 -14629.202 -14629.202 316.1335 316.1335 1112559.7 1112559.7 359.65853 359.65853 Loop time of 5.35636 on 1 procs for 1000 steps with 4000 atoms Performance: 16.130 ns/day, 1.488 hours/ns, 186.694 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6882 | 4.6882 | 4.6882 | 0.0 | 87.53 Neigh | 0.23251 | 0.23251 | 0.23251 | 0.0 | 4.34 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39666 | 0.39666 | 0.39666 | 0.0 | 7.41 Other | | 0.01663 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45244 ave 45244 max 45244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45244 Ave neighs/atom = 11.311 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.2 | 4.2 | 4.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14465.789 -14465.789 -14629.202 -14629.202 316.1335 316.1335 1112559.7 1112559.7 359.65853 359.65853 5000 -14461.054 -14461.054 -14620.85 -14620.85 309.13627 309.13627 1336654.3 1336654.3 260.11608 260.11608 Loop time of 4.39929 on 1 procs for 1000 steps with 4000 atoms Performance: 19.640 ns/day, 1.222 hours/ns, 227.309 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7803 | 3.7803 | 3.7803 | 0.0 | 85.93 Neigh | 0.13324 | 0.13324 | 0.13324 | 0.0 | 3.03 Comm | 0.08186 | 0.08186 | 0.08186 | 0.0 | 1.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38762 | 0.38762 | 0.38762 | 0.0 | 8.81 Other | | 0.01624 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437 ave 2437 max 2437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37702 ave 37702 max 37702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37702 Ave neighs/atom = 9.4255 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.031167391922, Press = 263.464699769874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.209 | 4.209 | 4.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14461.054 -14461.054 -14620.85 -14620.85 309.13627 309.13627 1336654.3 1336654.3 260.11608 260.11608 6000 -14453.229 -14453.229 -14615.349 -14615.349 313.63196 313.63196 1579778.6 1579778.6 196.70341 196.70341 Loop time of 4.22606 on 1 procs for 1000 steps with 4000 atoms Performance: 20.445 ns/day, 1.174 hours/ns, 236.627 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6814 | 3.6814 | 3.6814 | 0.0 | 87.11 Neigh | 0.17655 | 0.17655 | 0.17655 | 0.0 | 4.18 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33159 | 0.33159 | 0.33159 | 0.0 | 7.85 Other | | 0.0163 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2248 ave 2248 max 2248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31350 ave 31350 max 31350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31350 Ave neighs/atom = 7.8375 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813454648902, Press = 222.966548995985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14453.229 -14453.229 -14615.349 -14615.349 313.63196 313.63196 1579778.6 1579778.6 196.70341 196.70341 7000 -14449.911 -14449.911 -14611.487 -14611.487 312.57996 312.57996 1853371.3 1853371.3 155.48333 155.48333 Loop time of 4.19064 on 1 procs for 1000 steps with 4000 atoms Performance: 20.617 ns/day, 1.164 hours/ns, 238.627 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3455 | 3.3455 | 3.3455 | 0.0 | 79.83 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 4.10 Comm | 0.068943 | 0.068943 | 0.068943 | 0.0 | 1.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.51893 | 0.51893 | 0.51893 | 0.0 | 12.38 Other | | 0.08551 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26756 ave 26756 max 26756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26756 Ave neighs/atom = 6.689 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131392277848, Press = 198.292496644762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14449.911 -14449.911 -14611.487 -14611.487 312.57996 312.57996 1853371.3 1853371.3 155.48333 155.48333 8000 -14445.416 -14445.416 -14607.232 -14607.232 313.04386 313.04386 2153940.7 2153940.7 118.47544 118.47544 Loop time of 3.29779 on 1 procs for 1000 steps with 4000 atoms Performance: 26.199 ns/day, 0.916 hours/ns, 303.233 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6968 | 2.6968 | 2.6968 | 0.0 | 81.78 Neigh | 0.086966 | 0.086966 | 0.086966 | 0.0 | 2.64 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 1.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44012 | 0.44012 | 0.44012 | 0.0 | 13.35 Other | | 0.01552 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22652 ave 22652 max 22652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22652 Ave neighs/atom = 5.663 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034905191008, Press = 177.173604468061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14445.416 -14445.416 -14607.232 -14607.232 313.04386 313.04386 2153940.7 2153940.7 118.47544 118.47544 9000 -14443.212 -14443.212 -14604.59 -14604.59 312.19726 312.19726 2492521.7 2492521.7 96.784103 96.784103 Loop time of 2.93796 on 1 procs for 1000 steps with 4000 atoms Performance: 29.408 ns/day, 0.816 hours/ns, 340.372 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4464 | 2.4464 | 2.4464 | 0.0 | 83.27 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 3.46 Comm | 0.077306 | 0.077306 | 0.077306 | 0.0 | 2.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 9.43 Other | | 0.03529 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1933 ave 1933 max 1933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 4.9165 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.15541881492, Press = 160.454616094047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.28 | 4.28 | 4.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14443.212 -14443.212 -14604.59 -14604.59 312.19726 312.19726 2492521.7 2492521.7 96.784103 96.784103 10000 -14441.758 -14441.758 -14602.615 -14602.615 311.18826 311.18826 2867265.4 2867265.4 76.788971 76.788971 Loop time of 2.96936 on 1 procs for 1000 steps with 4000 atoms Performance: 29.097 ns/day, 0.825 hours/ns, 336.773 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2822 | 2.2822 | 2.2822 | 0.0 | 76.86 Neigh | 0.11831 | 0.11831 | 0.11831 | 0.0 | 3.98 Comm | 0.056619 | 0.056619 | 0.056619 | 0.0 | 1.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41688 | 0.41688 | 0.41688 | 0.0 | 14.04 Other | | 0.09535 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16872 ave 16872 max 16872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16872 Ave neighs/atom = 4.218 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.114737333948, Press = 146.214390325798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.294 | 4.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14441.758 -14441.758 -14602.615 -14602.615 311.18826 311.18826 2867265.4 2867265.4 76.788971 76.788971 11000 -14438.789 -14438.789 -14601.361 -14601.361 314.50694 314.50694 3289486.2 3289486.2 67.607928 67.607928 Loop time of 3.00244 on 1 procs for 1000 steps with 4000 atoms Performance: 28.777 ns/day, 0.834 hours/ns, 333.062 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3322 | 2.3322 | 2.3322 | 0.0 | 77.68 Neigh | 0.1161 | 0.1161 | 0.1161 | 0.0 | 3.87 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46185 | 0.46185 | 0.46185 | 0.0 | 15.38 Other | | 0.07587 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14830 ave 14830 max 14830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14830 Ave neighs/atom = 3.7075 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.142983901446, Press = 134.312018885224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14438.789 -14438.789 -14601.361 -14601.361 314.50694 314.50694 3289486.2 3289486.2 67.607928 67.607928 12000 -14437.044 -14437.044 -14599.287 -14599.287 313.87167 313.87167 3764932.5 3764932.5 56.705966 56.705966 Loop time of 2.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 30.926 ns/day, 0.776 hours/ns, 357.935 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1929 | 2.1929 | 2.1929 | 0.0 | 78.49 Neigh | 0.1166 | 0.1166 | 0.1166 | 0.0 | 4.17 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41276 | 0.41276 | 0.41276 | 0.0 | 14.77 Other | | 0.05581 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12608 ave 12608 max 12608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12608 Ave neighs/atom = 3.152 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.140600779885, Press = 124.161753850844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.343 | 4.343 | 4.343 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14437.044 -14437.044 -14599.287 -14599.287 313.87167 313.87167 3764932.5 3764932.5 56.705966 56.705966 13000 -14436.293 -14436.293 -14598.796 -14598.796 314.37248 314.37248 4290957.1 4290957.1 48.607661 48.607661 Loop time of 2.63169 on 1 procs for 1000 steps with 4000 atoms Performance: 32.831 ns/day, 0.731 hours/ns, 379.984 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 77.11 Neigh | 0.1497 | 0.1497 | 0.1497 | 0.0 | 5.69 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40192 | 0.40192 | 0.40192 | 0.0 | 15.27 Other | | 0.03535 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1563 ave 1563 max 1563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11056 Ave neighs/atom = 2.764 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.146789869929, Press = 115.233499994055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.36 | 4.36 | 4.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14436.293 -14436.293 -14598.796 -14598.796 314.37248 314.37248 4290957.1 4290957.1 48.607661 48.607661 14000 -14435.618 -14435.618 -14597.968 -14597.968 314.07737 314.07737 4887047.8 4887047.8 42.568578 42.568578 Loop time of 2.22358 on 1 procs for 1000 steps with 4000 atoms Performance: 38.856 ns/day, 0.618 hours/ns, 449.726 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7438 | 1.7438 | 1.7438 | 0.0 | 78.42 Neigh | 0.054265 | 0.054265 | 0.054265 | 0.0 | 2.44 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37665 | 0.37665 | 0.37665 | 0.0 | 16.94 Other | | 0.03474 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9842 ave 9842 max 9842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9842 Ave neighs/atom = 2.4605 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159990673874, Press = 107.519673692988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14435.618 -14435.618 -14597.968 -14597.968 314.07737 314.07737 4887047.8 4887047.8 42.568578 42.568578 15000 -14436.587 -14436.587 -14596.971 -14596.971 310.27315 310.27315 5559014 5559014 36.09561 36.09561 Loop time of 2.15922 on 1 procs for 1000 steps with 4000 atoms Performance: 40.014 ns/day, 0.600 hours/ns, 463.130 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 73.54 Neigh | 0.089903 | 0.089903 | 0.089903 | 0.0 | 4.16 Comm | 0.032841 | 0.032841 | 0.032841 | 0.0 | 1.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42417 | 0.42417 | 0.42417 | 0.0 | 19.64 Other | | 0.02445 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1342 ave 1342 max 1342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8710 ave 8710 max 8710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8710 Ave neighs/atom = 2.1775 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158693134633, Press = 100.711502721941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14436.587 -14436.587 -14596.971 -14596.971 310.27315 310.27315 5559014 5559014 36.09561 36.09561 16000 -14434.142 -14434.142 -14595.899 -14595.899 312.92991 312.92991 6307630.5 6307630.5 30.216901 30.216901 Loop time of 2.23209 on 1 procs for 1000 steps with 4000 atoms Performance: 38.708 ns/day, 0.620 hours/ns, 448.010 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7319 | 1.7319 | 1.7319 | 0.0 | 77.59 Neigh | 0.028455 | 0.028455 | 0.028455 | 0.0 | 1.27 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44489 | 0.44489 | 0.44489 | 0.0 | 19.93 Other | | 0.01434 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7708 Ave neighs/atom = 1.927 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.136907585699, Press = 94.6161354673849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14434.142 -14434.142 -14595.899 -14595.899 312.92991 312.92991 6307630.5 6307630.5 30.216901 30.216901 17000 -14432.839 -14432.839 -14595.555 -14595.555 314.78488 314.78488 7147398.2 7147398.2 26.831739 26.831739 Loop time of 2.00536 on 1 procs for 1000 steps with 4000 atoms Performance: 43.084 ns/day, 0.557 hours/ns, 498.663 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5112 | 1.5112 | 1.5112 | 0.0 | 75.36 Neigh | 0.091688 | 0.091688 | 0.091688 | 0.0 | 4.57 Comm | 0.052392 | 0.052392 | 0.052392 | 0.0 | 2.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27566 | 0.27566 | 0.27566 | 0.0 | 13.75 Other | | 0.07432 | | | 3.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1256 ave 1256 max 1256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6762 ave 6762 max 6762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6762 Ave neighs/atom = 1.6905 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084855909771, Press = 89.1655047764757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14432.839 -14432.839 -14595.555 -14595.555 314.78488 314.78488 7147398.2 7147398.2 26.831739 26.831739 18000 -14432.715 -14432.715 -14595.388 -14595.388 314.70293 314.70293 8092152 8092152 24.734957 24.734957 Loop time of 1.7884 on 1 procs for 1000 steps with 4000 atoms Performance: 48.311 ns/day, 0.497 hours/ns, 559.158 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2063 | 1.2063 | 1.2063 | 0.0 | 67.45 Neigh | 0.10924 | 0.10924 | 0.10924 | 0.0 | 6.11 Comm | 0.012392 | 0.012392 | 0.012392 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40973 | 0.40973 | 0.40973 | 0.0 | 22.91 Other | | 0.0507 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1207 ave 1207 max 1207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5954 ave 5954 max 5954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5954 Ave neighs/atom = 1.4885 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037807841667, Press = 84.2627057488244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14432.715 -14432.715 -14595.388 -14595.388 314.70293 314.70293 8092152 8092152 24.734957 24.734957 19000 -14430.406 -14430.406 -14594.616 -14594.616 317.6754 317.6754 9152022.9 9152022.9 20.562546 20.562546 Loop time of 1.82712 on 1 procs for 1000 steps with 4000 atoms Performance: 47.287 ns/day, 0.508 hours/ns, 547.308 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 73.54 Neigh | 0.028788 | 0.028788 | 0.028788 | 0.0 | 1.58 Comm | 0.01156 | 0.01156 | 0.01156 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40861 | 0.40861 | 0.40861 | 0.0 | 22.36 Other | | 0.03438 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1171 ave 1171 max 1171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5138 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5138 Ave neighs/atom = 1.2845 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070924035621, Press = 79.8272840985235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14430.406 -14430.406 -14594.616 -14594.616 317.6754 317.6754 9152022.9 9152022.9 20.562546 20.562546 20000 -14436.156 -14436.156 -14593.985 -14593.985 305.33162 305.33162 10342740 10342740 17.263368 17.263368 Loop time of 1.74519 on 1 procs for 1000 steps with 4000 atoms Performance: 49.508 ns/day, 0.485 hours/ns, 573.004 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 71.42 Neigh | 0.11899 | 0.11899 | 0.11899 | 0.0 | 6.82 Comm | 0.011463 | 0.011463 | 0.011463 | 0.0 | 0.66 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3141 | 0.3141 | 0.3141 | 0.0 | 18.00 Other | | 0.05422 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1108 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4570 ave 4570 max 4570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4570 Ave neighs/atom = 1.1425 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969319705229, Press = 75.7965694135669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.653 | 4.653 | 4.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14436.156 -14436.156 -14593.985 -14593.985 305.33162 305.33162 10342740 10342740 17.263368 17.263368 21000 -14435.895 -14435.895 -14593.721 -14593.721 305.32688 305.32688 11685934 11685934 15.127522 15.127522 Loop time of 1.73776 on 1 procs for 1000 steps with 4000 atoms Performance: 49.719 ns/day, 0.483 hours/ns, 575.455 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 74.21 Neigh | 0.03072 | 0.03072 | 0.03072 | 0.0 | 1.77 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37126 | 0.37126 | 0.37126 | 0.0 | 21.36 Other | | 0.03446 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4022 ave 4022 max 4022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4022 Ave neighs/atom = 1.0055 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965086513012, Press = 72.1269385084745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.717 | 4.717 | 4.717 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14435.895 -14435.895 -14593.721 -14593.721 305.32688 305.32688 11685934 11685934 15.127522 15.127522 22000 -14431.17 -14431.17 -14593.35 -14593.35 313.74788 313.74788 13182559 13182559 13.830001 13.830001 Loop time of 1.85425 on 1 procs for 1000 steps with 4000 atoms Performance: 46.596 ns/day, 0.515 hours/ns, 539.302 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 67.65 Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 3.90 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 1.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44201 | 0.44201 | 0.44201 | 0.0 | 23.84 Other | | 0.05437 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1015 ave 1015 max 1015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3544 Ave neighs/atom = 0.886 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893157557594, Press = 68.7622160601413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.786 | 4.786 | 4.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14431.17 -14431.17 -14593.35 -14593.35 313.74788 313.74788 13182559 13182559 13.830001 13.830001 23000 -14431.683 -14431.683 -14593.143 -14593.143 312.35533 312.35533 14891982 14891982 12.047552 12.047552 Loop time of 1.79925 on 1 procs for 1000 steps with 4000 atoms Performance: 48.020 ns/day, 0.500 hours/ns, 555.788 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 75.98 Neigh | 0.030861 | 0.030861 | 0.030861 | 0.0 | 1.72 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35778 | 0.35778 | 0.35778 | 0.0 | 19.88 Other | | 0.03348 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 954 ave 954 max 954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3302 Ave neighs/atom = 0.8255 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907413202339, Press = 65.6844308395031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.861 | 4.861 | 4.861 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14431.683 -14431.683 -14593.143 -14593.143 312.35533 312.35533 14891982 14891982 12.047552 12.047552 24000 -14429.554 -14429.554 -14592.924 -14592.924 316.04971 316.04971 16806256 16806256 10.866709 10.866709 Loop time of 1.66074 on 1 procs for 1000 steps with 4000 atoms Performance: 52.025 ns/day, 0.461 hours/ns, 602.143 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 71.78 Neigh | 0.073415 | 0.073415 | 0.073415 | 0.0 | 4.42 Comm | 0.009762 | 0.009762 | 0.009762 | 0.0 | 0.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3523 | 0.3523 | 0.3523 | 0.0 | 21.21 Other | | 0.03315 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2910 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2910 Ave neighs/atom = 0.7275 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908498568143, Press = 62.8449481304685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14429.554 -14429.554 -14592.924 -14592.924 316.04971 316.04971 16806256 16806256 10.866709 10.866709 25000 -14434.921 -14434.921 -14592.693 -14592.693 305.22151 305.22151 18946082 18946082 9.3561369 9.3561369 Loop time of 1.70524 on 1 procs for 1000 steps with 4000 atoms Performance: 50.668 ns/day, 0.474 hours/ns, 586.429 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 70.66 Neigh | 0.10224 | 0.10224 | 0.10224 | 0.0 | 6.00 Comm | 0.0098155 | 0.0098155 | 0.0098155 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33411 | 0.33411 | 0.33411 | 0.0 | 19.59 Other | | 0.05408 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2530 Ave neighs/atom = 0.6325 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88463868057, Press = 60.2159458489608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14434.921 -14434.921 -14592.693 -14592.693 305.22151 305.22151 18946082 18946082 9.3561369 9.3561369 26000 -14433.741 -14433.741 -14592.463 -14592.463 307.05678 307.05678 21350523 21350523 8.12096 8.12096 Loop time of 1.64135 on 1 procs for 1000 steps with 4000 atoms Performance: 52.640 ns/day, 0.456 hours/ns, 609.256 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99168 | 0.99168 | 0.99168 | 0.0 | 60.42 Neigh | 0.071938 | 0.071938 | 0.071938 | 0.0 | 4.38 Comm | 0.049553 | 0.049553 | 0.049553 | 0.0 | 3.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45436 | 0.45436 | 0.45436 | 0.0 | 27.68 Other | | 0.07378 | | | 4.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2186 ave 2186 max 2186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2186 Ave neighs/atom = 0.5465 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813758689841, Press = 57.7799797250987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14433.741 -14433.741 -14592.463 -14592.463 307.05678 307.05678 21350523 21350523 8.12096 8.12096 27000 -14430.367 -14430.367 -14592.272 -14592.272 313.21503 313.21503 24040672 24040672 7.3920963 7.3920963 Loop time of 1.71797 on 1 procs for 1000 steps with 4000 atoms Performance: 50.292 ns/day, 0.477 hours/ns, 582.083 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 67.46 Neigh | 0.073158 | 0.073158 | 0.073158 | 0.0 | 4.26 Comm | 0.0096433 | 0.0096433 | 0.0096433 | 0.0 | 0.56 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.46198 | 0.46198 | 0.46198 | 0.0 | 26.89 Other | | 0.01414 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016 Ave neighs/atom = 0.504 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816435259929, Press = 55.5162824352436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.316 | 5.316 | 5.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14430.367 -14430.367 -14592.272 -14592.272 313.21503 313.21503 24040672 24040672 7.3920963 7.3920963 28000 -14430.944 -14430.944 -14591.997 -14591.997 311.56795 311.56795 27102327 27102327 6.437132 6.437132 Loop time of 1.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 49.593 ns/day, 0.484 hours/ns, 573.988 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 70.74 Neigh | 0.072454 | 0.072454 | 0.072454 | 0.0 | 4.16 Comm | 0.0091329 | 0.0091329 | 0.0091329 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37469 | 0.37469 | 0.37469 | 0.0 | 21.51 Other | | 0.05352 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1866 Ave neighs/atom = 0.4665 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784147969577, Press = 53.4141124956933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14430.944 -14430.944 -14591.997 -14591.997 311.56795 311.56795 27102327 27102327 6.437132 6.437132 29000 -14427.87 -14427.87 -14591.81 -14591.81 317.1527 317.1527 30535798 30535798 5.7594116 5.7594116 Loop time of 1.90778 on 1 procs for 1000 steps with 4000 atoms Performance: 45.288 ns/day, 0.530 hours/ns, 524.168 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 68.20 Neigh | 0.098098 | 0.098098 | 0.098098 | 0.0 | 5.14 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 1.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36712 | 0.36712 | 0.36712 | 0.0 | 19.24 Other | | 0.112 | | | 5.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1628 Ave neighs/atom = 0.407 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772977523718, Press = 51.4527608918129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.6 | 5.6 | 5.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14427.87 -14427.87 -14591.81 -14591.81 317.1527 317.1527 30535798 30535798 5.7594116 5.7594116 30000 -14432.204 -14432.204 -14591.882 -14591.882 308.90692 308.90692 34393337 34393337 5.0696614 5.0696614 Loop time of 1.93037 on 1 procs for 1000 steps with 4000 atoms Performance: 44.758 ns/day, 0.536 hours/ns, 518.034 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 68.85 Neigh | 0.17878 | 0.17878 | 0.17878 | 0.0 | 9.26 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 1.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3392 | 0.3392 | 0.3392 | 0.0 | 17.57 Other | | 0.05397 | | | 2.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 732 ave 732 max 732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1484 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1484 Ave neighs/atom = 0.371 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804950756483, Press = 49.6187858245782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14432.204 -14432.204 -14591.882 -14591.882 308.90692 308.90692 34393337 34393337 5.0696614 5.0696614 31000 -14428.075 -14428.075 -14591.772 -14591.772 316.68226 316.68226 38737525 38737525 4.6357862 4.6357862 Loop time of 1.44943 on 1 procs for 1000 steps with 4000 atoms Performance: 59.610 ns/day, 0.403 hours/ns, 689.925 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 69.91 Neigh | 0.099385 | 0.099385 | 0.099385 | 0.0 | 6.86 Comm | 0.028575 | 0.028575 | 0.028575 | 0.0 | 1.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 17.57 Other | | 0.05347 | | | 3.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1250 Ave neighs/atom = 0.3125 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839438125684, Press = 47.9022255414329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.926 | 5.926 | 5.926 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14428.075 -14428.075 -14591.772 -14591.772 316.68226 316.68226 38737525 38737525 4.6357862 4.6357862 32000 -14429.343 -14429.343 -14591.589 -14591.589 313.8773 313.8773 43638258 43638258 4.0282486 4.0282486 Loop time of 1.59033 on 1 procs for 1000 steps with 4000 atoms Performance: 54.328 ns/day, 0.442 hours/ns, 628.800 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87568 | 0.87568 | 0.87568 | 0.0 | 55.06 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 8.69 Comm | 0.048467 | 0.048467 | 0.048467 | 0.0 | 3.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49498 | 0.49498 | 0.49498 | 0.0 | 31.12 Other | | 0.03293 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1160 Ave neighs/atom = 0.29 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856189470967, Press = 46.2924556674185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.144 | 6.144 | 6.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14429.343 -14429.343 -14591.589 -14591.589 313.8773 313.8773 43638258 43638258 4.0282486 4.0282486 33000 -14428.488 -14428.488 -14591.616 -14591.616 315.58241 315.58241 49170267 49170267 3.62462 3.62462 Loop time of 1.64102 on 1 procs for 1000 steps with 4000 atoms Performance: 52.650 ns/day, 0.456 hours/ns, 609.376 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96355 | 0.96355 | 0.96355 | 0.0 | 58.72 Neigh | 0.14757 | 0.14757 | 0.14757 | 0.0 | 8.99 Comm | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5079 | 0.5079 | 0.5079 | 0.0 | 30.95 Other | | 0.01343 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984 Ave neighs/atom = 0.246 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865171693832, Press = 44.7805381774366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14428.488 -14428.488 -14591.616 -14591.616 315.58241 315.58241 49170267 49170267 3.62462 3.62462 34000 -14431.401 -14431.401 -14591.42 -14591.42 309.56799 309.56799 55369473 55369473 3.0961067 3.0961067 Loop time of 1.66534 on 1 procs for 1000 steps with 4000 atoms Performance: 51.881 ns/day, 0.463 hours/ns, 600.478 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 62.73 Neigh | 0.1706 | 0.1706 | 0.1706 | 0.0 | 10.24 Comm | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40828 | 0.40828 | 0.40828 | 0.0 | 24.52 Other | | 0.03326 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 884 Ave neighs/atom = 0.221 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878375949938, Press = 43.3569664355174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.716 | 6.716 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14431.401 -14431.401 -14591.42 -14591.42 309.56799 309.56799 55369473 55369473 3.0961067 3.0961067 35000 -14426.562 -14426.562 -14591.421 -14591.421 318.92993 318.92993 62319094 62319094 2.8676574 2.8676574 Loop time of 1.52739 on 1 procs for 1000 steps with 4000 atoms Performance: 56.567 ns/day, 0.424 hours/ns, 654.711 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 70.53 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 9.97 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 1.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25674 | 0.25674 | 0.25674 | 0.0 | 16.81 Other | | 0.01307 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 0.1985 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885887728859, Press = 42.0150968145798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.991 | 6.991 | 6.991 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14426.562 -14426.562 -14591.421 -14591.421 318.92993 318.92993 62319094 62319094 2.8676574 2.8676574 36000 -14433.022 -14433.022 -14591.24 -14591.24 306.08333 306.08333 70203195 70203195 2.4124754 2.4124754 Loop time of 1.47878 on 1 procs for 1000 steps with 4000 atoms Performance: 58.427 ns/day, 0.411 hours/ns, 676.234 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98684 | 0.98684 | 0.98684 | 0.0 | 66.73 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 11.99 Comm | 0.027732 | 0.027732 | 0.027732 | 0.0 | 1.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 14.48 Other | | 0.07274 | | | 4.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 562 ave 562 max 562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 718 ave 718 max 718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718 Ave neighs/atom = 0.1795 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913071321375, Press = 40.7493479560915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14433.022 -14433.022 -14591.24 -14591.24 306.08333 306.08333 70203195 70203195 2.4124754 2.4124754 37000 -14430.066 -14430.066 -14591.246 -14591.246 311.81358 311.81358 78989940 78989940 2.2000412 2.2000412 Loop time of 1.41373 on 1 procs for 1000 steps with 4000 atoms Performance: 61.115 ns/day, 0.393 hours/ns, 707.349 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79236 | 0.79236 | 0.79236 | 0.0 | 56.05 Neigh | 0.19422 | 0.19422 | 0.19422 | 0.0 | 13.74 Comm | 0.027832 | 0.027832 | 0.027832 | 0.0 | 1.97 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38659 | 0.38659 | 0.38659 | 0.0 | 27.35 Other | | 0.01269 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634 Ave neighs/atom = 0.1585 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88417550125, Press = 39.55247298342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.707 | 7.707 | 7.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14430.066 -14430.066 -14591.246 -14591.246 311.81358 311.81358 78989940 78989940 2.2000412 2.2000412 38000 -14428.532 -14428.532 -14591.248 -14591.248 314.78523 314.78523 88943363 88943363 1.9562453 1.9562453 Loop time of 1.70143 on 1 procs for 1000 steps with 4000 atoms Performance: 50.781 ns/day, 0.473 hours/ns, 587.740 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 70.15 Neigh | 0.20901 | 0.20901 | 0.20901 | 0.0 | 12.28 Comm | 0.007786 | 0.007786 | 0.007786 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25819 | 0.25819 | 0.25819 | 0.0 | 15.17 Other | | 0.03284 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 508 ave 508 max 508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576 Ave neighs/atom = 0.144 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908311259836, Press = 38.4204856961506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.164 | 8.164 | 8.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14428.532 -14428.532 -14591.248 -14591.248 314.78523 314.78523 88943363 88943363 1.9562453 1.9562453 39000 -14427.734 -14427.734 -14591.2 -14591.2 316.23549 316.23549 1.0009912e+08 1.0009912e+08 1.7814995 1.7814995 Loop time of 1.4749 on 1 procs for 1000 steps with 4000 atoms Performance: 58.580 ns/day, 0.410 hours/ns, 678.013 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83156 | 0.83156 | 0.83156 | 0.0 | 56.38 Neigh | 0.18926 | 0.18926 | 0.18926 | 0.0 | 12.83 Comm | 0.0071809 | 0.0071809 | 0.0071809 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41428 | 0.41428 | 0.41428 | 0.0 | 28.09 Other | | 0.03258 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534 Ave neighs/atom = 0.1335 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897612968876, Press = 37.3477284813843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.532 | 8.532 | 8.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14427.734 -14427.734 -14591.2 -14591.2 316.23549 316.23549 1.0009912e+08 1.0009912e+08 1.7814995 1.7814995 40000 -14430.237 -14430.237 -14591.19 -14591.19 311.37406 311.37406 1.1272816e+08 1.1272816e+08 1.5526079 1.5526079 Loop time of 1.74068 on 1 procs for 1000 steps with 4000 atoms Performance: 49.636 ns/day, 0.484 hours/ns, 574.487 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97649 | 0.97649 | 0.97649 | 0.0 | 56.10 Neigh | 0.25837 | 0.25837 | 0.25837 | 0.0 | 14.84 Comm | 0.027312 | 0.027312 | 0.027312 | 0.0 | 1.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44589 | 0.44589 | 0.44589 | 0.0 | 25.62 Other | | 0.03259 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512 Ave neighs/atom = 0.128 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930180604224, Press = 36.3305338964767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.333 | 9.333 | 9.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14430.237 -14430.237 -14591.19 -14591.19 311.37406 311.37406 1.1272816e+08 1.1272816e+08 1.5526079 1.5526079 41000 -14432.165 -14432.165 -14591.139 -14591.139 307.54588 307.54588 1.2689431e+08 1.2689431e+08 1.3501223 1.3501223 Loop time of 1.72983 on 1 procs for 1000 steps with 4000 atoms Performance: 49.947 ns/day, 0.481 hours/ns, 578.092 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97784 | 0.97784 | 0.97784 | 0.0 | 56.53 Neigh | 0.29175 | 0.29175 | 0.29175 | 0.0 | 16.87 Comm | 0.0073576 | 0.0073576 | 0.0073576 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43976 | 0.43976 | 0.43976 | 0.0 | 25.42 Other | | 0.01309 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458 Ave neighs/atom = 0.1145 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933240160198, Press = 35.3644387205313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.768 | 9.768 | 9.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14432.165 -14432.165 -14591.139 -14591.139 307.54588 307.54588 1.2689431e+08 1.2689431e+08 1.3501223 1.3501223 42000 -14427.161 -14427.161 -14591.039 -14591.039 317.03427 317.03427 1.4281653e+08 1.4281653e+08 1.2227965 1.2227965 Loop time of 1.6798 on 1 procs for 1000 steps with 4000 atoms Performance: 51.435 ns/day, 0.467 hours/ns, 595.309 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96867 | 0.96867 | 0.96867 | 0.0 | 57.67 Neigh | 0.19925 | 0.19925 | 0.19925 | 0.0 | 11.86 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 1.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44038 | 0.44038 | 0.44038 | 0.0 | 26.22 Other | | 0.05417 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 0.1 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935397036631, Press = 34.4459544656454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14427.161 -14427.161 -14591.039 -14591.039 317.03427 317.03427 1.4281653e+08 1.4281653e+08 1.2227965 1.2227965 43000 -14429.469 -14429.469 -14591.084 -14591.084 312.6551 312.6551 1.6074064e+08 1.6074064e+08 1.0759034 1.0759034 Loop time of 1.87916 on 1 procs for 1000 steps with 4000 atoms Performance: 45.978 ns/day, 0.522 hours/ns, 532.153 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96042 | 0.96042 | 0.96042 | 0.0 | 51.11 Neigh | 0.35098 | 0.35098 | 0.35098 | 0.0 | 18.68 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 1.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51765 | 0.51765 | 0.51765 | 0.0 | 27.55 Other | | 0.02258 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350 Ave neighs/atom = 0.0875 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931877218749, Press = 33.5718854694635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14429.469 -14429.469 -14591.084 -14591.084 312.6551 312.6551 1.6074064e+08 1.6074064e+08 1.0759034 1.0759034 44000 -14427.511 -14427.511 -14590.996 -14590.996 316.27177 316.27177 1.8092977e+08 1.8092977e+08 0.96763841 0.96763841 Loop time of 1.68637 on 1 procs for 1000 steps with 4000 atoms Performance: 51.234 ns/day, 0.468 hours/ns, 592.988 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8984 | 0.8984 | 0.8984 | 0.0 | 53.27 Neigh | 0.31312 | 0.31312 | 0.31312 | 0.0 | 18.57 Comm | 0.0069268 | 0.0069268 | 0.0069268 | 0.0 | 0.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.43577 | 0.43577 | 0.43577 | 0.0 | 25.84 Other | | 0.03209 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286 Ave neighs/atom = 0.0715 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958773028327, Press = 32.7393260132408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.12 | 12.12 | 12.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14427.511 -14427.511 -14590.996 -14590.996 316.27177 316.27177 1.8092977e+08 1.8092977e+08 0.96763841 0.96763841 45000 -14429.117 -14429.117 -14591.026 -14591.026 313.22363 313.22363 2.0365181e+08 2.0365181e+08 0.84928956 0.84928956 Loop time of 1.70431 on 1 procs for 1000 steps with 4000 atoms Performance: 50.695 ns/day, 0.473 hours/ns, 586.746 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91842 | 0.91842 | 0.91842 | 0.0 | 53.89 Neigh | 0.27217 | 0.27217 | 0.27217 | 0.0 | 15.97 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 1.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41424 | 0.41424 | 0.41424 | 0.0 | 24.31 Other | | 0.07227 | | | 4.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 383 ave 383 max 383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274 Ave neighs/atom = 0.0685 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.977768242225, Press = 31.9454167510896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.89 | 12.89 | 12.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14429.117 -14429.117 -14591.026 -14591.026 313.22363 313.22363 2.0365181e+08 2.0365181e+08 0.84928956 0.84928956 46000 -14427.425 -14427.425 -14590.912 -14590.912 316.27688 316.27688 2.2915607e+08 2.2915607e+08 0.75413243 0.75413243 Loop time of 1.61127 on 1 procs for 1000 steps with 4000 atoms Performance: 53.622 ns/day, 0.448 hours/ns, 620.628 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86878 | 0.86878 | 0.86878 | 0.0 | 53.92 Neigh | 0.38753 | 0.38753 | 0.38753 | 0.0 | 24.05 Comm | 0.0069873 | 0.0069873 | 0.0069873 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31586 | 0.31586 | 0.31586 | 0.0 | 19.60 Other | | 0.03208 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 359 ave 359 max 359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262 ave 262 max 262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262 Ave neighs/atom = 0.0655 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966226535136, Press = 31.1876157862382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14427.425 -14427.425 -14590.912 -14590.912 316.27688 316.27688 2.2915607e+08 2.2915607e+08 0.75413243 0.75413243 47000 -14428.397 -14428.397 -14590.922 -14590.922 314.4152 314.4152 2.5785357e+08 2.5785357e+08 0.67446135 0.67446135 Loop time of 1.55775 on 1 procs for 1000 steps with 4000 atoms Performance: 55.465 ns/day, 0.433 hours/ns, 641.953 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77939 | 0.77939 | 0.77939 | 0.0 | 50.03 Neigh | 0.30238 | 0.30238 | 0.30238 | 0.0 | 19.41 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 1.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43691 | 0.43691 | 0.43691 | 0.0 | 28.05 Other | | 0.01193 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 0.054 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9601791132, Press = 30.4637089448711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.27 | 15.27 | 15.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14428.397 -14428.397 -14590.922 -14590.922 314.4152 314.4152 2.5785357e+08 2.5785357e+08 0.67446135 0.67446135 48000 -14430.069 -14430.069 -14590.88 -14590.88 311.09848 311.09848 2.9016669e+08 2.9016669e+08 0.58864647 0.58864647 Loop time of 1.64828 on 1 procs for 1000 steps with 4000 atoms Performance: 52.418 ns/day, 0.458 hours/ns, 606.693 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75379 | 0.75379 | 0.75379 | 0.0 | 45.73 Neigh | 0.47787 | 0.47787 | 0.47787 | 0.0 | 28.99 Comm | 0.0070522 | 0.0070522 | 0.0070522 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37759 | 0.37759 | 0.37759 | 0.0 | 22.91 Other | | 0.03195 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 337 ave 337 max 337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 0.042 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 290166690.395036 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:02:04