# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.322974419593815*${_u_distance} variable latticeconst_converted equal 4.322974419593815*1 lattice bcc ${latticeconst_converted} lattice bcc 4.32297441959382 Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00031805 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 80788.2121103464 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 80788.2121103464*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 80788.2121103464 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2142.4435 -2142.4435 -2218.1908 -2218.1908 293.15 293.15 80788.212 80788.212 1001.4733 1001.4733 1000 -2057.7249 -2057.7249 -2133.2762 -2133.2762 292.39154 292.39154 84020.169 84020.169 162.55363 162.55363 Loop time of 105.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.321 hours/ns, 9.474 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 | 103.97 | 103.97 | 103.97 | 0.0 | 98.49 Neigh | 1.0579 | 1.0579 | 1.0579 | 0.0 | 1.00 Comm | 0.23559 | 0.23559 | 0.23559 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.23 Other | | 0.05555 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67197e+06 ave 1.67197e+06 max 1.67197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671968 Ave neighs/atom = 835.984 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2057.7249 -2057.7249 -2133.2762 -2133.2762 292.39154 292.39154 84020.169 84020.169 162.55363 162.55363 2000 -2061.9497 -2061.9497 -2138.9413 -2138.9413 297.96561 297.96561 84121.455 84121.455 7.6493194 7.6493194 Loop time of 103.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.17 | 102.17 | 102.17 | 0.0 | 98.38 Neigh | 1.3846 | 1.3846 | 1.3846 | 0.0 | 1.33 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.11 Other | | 0.03571 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67718e+06 ave 1.67718e+06 max 1.67718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677182 Ave neighs/atom = 838.591 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2061.9497 -2061.9497 -2138.9413 -2138.9413 297.96561 297.96561 84121.455 84121.455 7.6493194 7.6493194 3000 -2063.6628 -2063.6628 -2138.2995 -2138.2995 288.85174 288.85174 84133.68 84133.68 -27.818287 -27.818287 Loop time of 97.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.84 | 95.84 | 95.84 | 0.0 | 98.50 Neigh | 1.0977 | 1.0977 | 1.0977 | 0.0 | 1.13 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22478 | 0.22478 | 0.22478 | 0.0 | 0.23 Other | | 0.0156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12765 ave 12765 max 12765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67349e+06 ave 1.67349e+06 max 1.67349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673486 Ave neighs/atom = 836.743 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2063.6628 -2063.6628 -2138.2995 -2138.2995 288.85174 288.85174 84133.68 84133.68 -27.818287 -27.818287 4000 -2061.9308 -2061.9308 -2139.4602 -2139.4602 300.04671 300.04671 84273.068 84273.068 -97.999961 -97.999961 Loop time of 96.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.819 hours/ns, 10.357 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.978 | 94.978 | 94.978 | 0.0 | 98.37 Neigh | 1.069 | 1.069 | 1.069 | 0.0 | 1.11 Comm | 0.25526 | 0.25526 | 0.25526 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1713 | 0.1713 | 0.1713 | 0.0 | 0.18 Other | | 0.07575 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67288e+06 ave 1.67288e+06 max 1.67288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672884 Ave neighs/atom = 836.442 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2061.9308 -2061.9308 -2139.4602 -2139.4602 300.04671 300.04671 84273.068 84273.068 -97.999961 -97.999961 5000 -2063.6169 -2063.6169 -2138.5353 -2138.5353 289.94195 289.94195 84326.501 84326.501 -146.05335 -146.05335 Loop time of 94.4106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.225 hours/ns, 10.592 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.802 | 92.802 | 92.802 | 0.0 | 98.30 Neigh | 1.2449 | 1.2449 | 1.2449 | 0.0 | 1.32 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.17 Output | 0.028143 | 0.028143 | 0.028143 | 0.0 | 0.03 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.16 Other | | 0.01568 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66748e+06 ave 1.66748e+06 max 1.66748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667476 Ave neighs/atom = 833.738 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.367387852335, Press = -140.541785072367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2063.6169 -2063.6169 -2138.5353 -2138.5353 289.94195 289.94195 84326.501 84326.501 -146.05335 -146.05335 6000 -2062.6618 -2062.6618 -2136.15 -2136.15 284.4069 284.4069 84427.433 84427.433 -198.56726 -198.56726 Loop time of 96.8628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.906 hours/ns, 10.324 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.128 | 95.128 | 95.128 | 0.0 | 98.21 Neigh | 1.2746 | 1.2746 | 1.2746 | 0.0 | 1.32 Comm | 0.20544 | 0.20544 | 0.20544 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23921 | 0.23921 | 0.23921 | 0.0 | 0.25 Other | | 0.01562 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12713 ave 12713 max 12713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66441e+06 ave 1.66441e+06 max 1.66441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664412 Ave neighs/atom = 832.206 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.387259396593, Press = -21.9692893303743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2062.6618 -2062.6618 -2136.15 -2136.15 284.4069 284.4069 84427.433 84427.433 -198.56726 -198.56726 7000 -2066.1034 -2066.1034 -2141.7491 -2141.7491 292.75652 292.75652 83899.075 83899.075 66.731266 66.731266 Loop time of 96.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.893 hours/ns, 10.329 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.989 | 94.989 | 94.989 | 0.0 | 98.12 Neigh | 1.2979 | 1.2979 | 1.2979 | 0.0 | 1.34 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28438 | 0.28438 | 0.28438 | 0.0 | 0.29 Other | | 0.08545 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67438e+06 ave 1.67438e+06 max 1.67438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674382 Ave neighs/atom = 837.191 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.422211415371, Press = -18.379546685209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2066.1034 -2066.1034 -2141.7491 -2141.7491 292.75652 292.75652 83899.075 83899.075 66.731266 66.731266 8000 -2062.6342 -2062.6342 -2139.0518 -2139.0518 295.74387 295.74387 83915.882 83915.882 130.1712 130.1712 Loop time of 96.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.764 hours/ns, 10.379 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.814 | 94.814 | 94.814 | 0.0 | 98.41 Neigh | 1.0625 | 1.0625 | 1.0625 | 0.0 | 1.10 Comm | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2554 | 0.2554 | 0.2554 | 0.0 | 0.27 Other | | 0.05576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67122e+06 ave 1.67122e+06 max 1.67122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671222 Ave neighs/atom = 835.611 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794463573489, Press = -5.64143806923303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2062.6342 -2062.6342 -2139.0518 -2139.0518 295.74387 295.74387 83915.882 83915.882 130.1712 130.1712 9000 -2063.6315 -2063.6315 -2136.2461 -2136.2461 281.02579 281.02579 83908.881 83908.881 139.5094 139.5094 Loop time of 90.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.029 hours/ns, 11.098 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.57 | 88.57 | 88.57 | 0.0 | 98.30 Neigh | 1.2378 | 1.2378 | 1.2378 | 0.0 | 1.37 Comm | 0.19621 | 0.19621 | 0.19621 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084026 | 0.084026 | 0.084026 | 0.0 | 0.09 Other | | 0.01698 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67814e+06 ave 1.67814e+06 max 1.67814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678144 Ave neighs/atom = 839.072 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777966668135, Press = 0.549514755551616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2063.6315 -2063.6315 -2136.2461 -2136.2461 281.02579 281.02579 83908.881 83908.881 139.5094 139.5094 10000 -2058.1925 -2058.1925 -2136.0317 -2136.0317 301.24586 301.24586 84157.191 84157.191 33.541861 33.541861 Loop time of 90.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.046 hours/ns, 11.091 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.67 | 88.67 | 88.67 | 0.0 | 98.34 Neigh | 1.1215 | 1.1215 | 1.1215 | 0.0 | 1.24 Comm | 0.11529 | 0.11529 | 0.11529 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20501 | 0.20501 | 0.20501 | 0.0 | 0.23 Other | | 0.05564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6781e+06 ave 1.6781e+06 max 1.6781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678096 Ave neighs/atom = 839.048 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057179456861, Press = 3.10328630402293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2058.1925 -2058.1925 -2136.0317 -2136.0317 301.24586 301.24586 84157.191 84157.191 33.541861 33.541861 11000 -2062.1055 -2062.1055 -2138.0962 -2138.0962 294.09177 294.09177 84153.591 84153.591 -26.453237 -26.453237 Loop time of 90.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.270 hours/ns, 10.992 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.466 | 89.466 | 89.466 | 0.0 | 98.35 Neigh | 1.0697 | 1.0697 | 1.0697 | 0.0 | 1.18 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24474 | 0.24474 | 0.24474 | 0.0 | 0.27 Other | | 0.01588 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6793e+06 ave 1.6793e+06 max 1.6793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679300 Ave neighs/atom = 839.65 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470547723205, Press = 2.48616888559092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2062.1055 -2062.1055 -2138.0962 -2138.0962 294.09177 294.09177 84153.591 84153.591 -26.453237 -26.453237 12000 -2059.779 -2059.779 -2135.748 -2135.748 294.00789 294.00789 84368.969 84368.969 -113.23483 -113.23483 Loop time of 90.0752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.021 hours/ns, 11.102 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.659 | 88.659 | 88.659 | 0.0 | 98.43 Neigh | 1.0982 | 1.0982 | 1.0982 | 0.0 | 1.22 Comm | 0.17509 | 0.17509 | 0.17509 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.14 Other | | 0.01585 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66715e+06 ave 1.66715e+06 max 1.66715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667148 Ave neighs/atom = 833.574 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526308362648, Press = 0.815869441506411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2059.779 -2059.779 -2135.748 -2135.748 294.00789 294.00789 84368.969 84368.969 -113.23483 -113.23483 13000 -2066.3714 -2066.3714 -2140.6404 -2140.6404 287.42888 287.42888 84020.07 84020.07 -8.008361 -8.008361 Loop time of 88.6553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.626 hours/ns, 11.280 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.335 | 87.335 | 87.335 | 0.0 | 98.51 Neigh | 1.015 | 1.015 | 1.015 | 0.0 | 1.14 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17408 | 0.17408 | 0.17408 | 0.0 | 0.20 Other | | 0.01542 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67722e+06 ave 1.67722e+06 max 1.67722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677220 Ave neighs/atom = 838.61 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294721839924, Press = -0.342385235780303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2066.3714 -2066.3714 -2140.6404 -2140.6404 287.42888 287.42888 84020.07 84020.07 -8.008361 -8.008361 14000 -2060.7713 -2060.7713 -2139.4039 -2139.4039 304.31631 304.31631 84035.614 84035.614 69.712827 69.712827 Loop time of 91.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.308 hours/ns, 10.976 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.443 | 89.443 | 89.443 | 0.0 | 98.17 Neigh | 1.163 | 1.163 | 1.163 | 0.0 | 1.28 Comm | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30739 | 0.30739 | 0.30739 | 0.0 | 0.34 Other | | 0.01597 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67483e+06 ave 1.67483e+06 max 1.67483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674832 Ave neighs/atom = 837.416 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195411838555, Press = -0.897353723874427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2060.7713 -2060.7713 -2139.4039 -2139.4039 304.31631 304.31631 84035.614 84035.614 69.712827 69.712827 15000 -2063.1182 -2063.1182 -2137.2386 -2137.2386 286.85346 286.85346 83714.473 83714.473 263.73239 263.73239 Loop time of 85.821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.839 hours/ns, 11.652 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.466 | 84.466 | 84.466 | 0.0 | 98.42 Neigh | 1.0014 | 1.0014 | 1.0014 | 0.0 | 1.17 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.20 Other | | 0.01574 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67925e+06 ave 1.67925e+06 max 1.67925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679248 Ave neighs/atom = 839.624 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169594154456, Press = -0.66027045307491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2063.1182 -2063.1182 -2137.2386 -2137.2386 286.85346 286.85346 83714.473 83714.473 263.73239 263.73239 16000 -2062.1919 -2062.1919 -2137.4319 -2137.4319 291.18677 291.18677 83633.838 83633.838 327.90285 327.90285 Loop time of 72.5393 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.150 hours/ns, 13.786 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.305 | 71.305 | 71.305 | 0.0 | 98.30 Neigh | 0.93047 | 0.93047 | 0.93047 | 0.0 | 1.28 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.20 Other | | 0.0257 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68294e+06 ave 1.68294e+06 max 1.68294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682942 Ave neighs/atom = 841.471 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281047381193, Press = -0.44630289131991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2062.1919 -2062.1919 -2137.4319 -2137.4319 291.18677 291.18677 83633.838 83633.838 327.90285 327.90285 17000 -2059.6932 -2059.6932 -2135.1426 -2135.1426 291.99704 291.99704 83964.419 83964.419 152.01502 152.01502 Loop time of 77.3353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.482 hours/ns, 12.931 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.162 | 76.162 | 76.162 | 0.0 | 98.48 Neigh | 0.85707 | 0.85707 | 0.85707 | 0.0 | 1.11 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 0.15 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.18534 | 0.18534 | 0.18534 | 0.0 | 0.24 Other | | 0.01565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6801e+06 ave 1.6801e+06 max 1.6801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680096 Ave neighs/atom = 840.048 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142722641298, Press = 1.20250076866668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2059.6932 -2059.6932 -2135.1426 -2135.1426 291.99704 291.99704 83964.419 83964.419 152.01502 152.01502 18000 -2060.5019 -2060.5019 -2136.5173 -2136.5173 294.18731 294.18731 84201.187 84201.187 -27.967185 -27.967185 Loop time of 73.4554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.404 hours/ns, 13.614 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.157 | 72.157 | 72.157 | 0.0 | 98.23 Neigh | 1.0023 | 1.0023 | 1.0023 | 0.0 | 1.36 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14554 | 0.14554 | 0.14554 | 0.0 | 0.20 Other | | 0.01563 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12761 ave 12761 max 12761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67444e+06 ave 1.67444e+06 max 1.67444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674444 Ave neighs/atom = 837.222 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264626456195, Press = 0.946824597137956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2060.5019 -2060.5019 -2136.5173 -2136.5173 294.18731 294.18731 84201.187 84201.187 -27.967185 -27.967185 19000 -2060.7195 -2060.7195 -2136.7756 -2136.7756 294.34533 294.34533 84317.73 84317.73 -114.11279 -114.11279 Loop time of 65.653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.431 | 64.431 | 64.431 | 0.0 | 98.14 Neigh | 0.90457 | 0.90457 | 0.90457 | 0.0 | 1.38 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.25 Other | | 0.01595 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66847e+06 ave 1.66847e+06 max 1.66847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668470 Ave neighs/atom = 834.235 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150136994428, Press = 0.222117653819833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2060.7195 -2060.7195 -2136.7756 -2136.7756 294.34533 294.34533 84317.73 84317.73 -114.11279 -114.11279 20000 -2063.0423 -2063.0423 -2136.5014 -2136.5014 284.29433 284.29433 84340.341 84340.341 -149.08572 -149.08572 Loop time of 60.6654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.484 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.658 | 59.658 | 59.658 | 0.0 | 98.34 Neigh | 0.67096 | 0.67096 | 0.67096 | 0.0 | 1.11 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.17 Other | | 0.03564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12761 ave 12761 max 12761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67007e+06 ave 1.67007e+06 max 1.67007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670074 Ave neighs/atom = 835.037 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30518600413, Press = -0.573425183597998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2063.0423 -2063.0423 -2136.5014 -2136.5014 284.29433 284.29433 84340.341 84340.341 -149.08572 -149.08572 21000 -2062.8215 -2062.8215 -2139.1927 -2139.1927 295.56463 295.56463 84181.5 84181.5 -65.770411 -65.770411 Loop time of 60.0606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.439 ns/day, 16.683 hours/ns, 16.650 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.137 | 59.137 | 59.137 | 0.0 | 98.46 Neigh | 0.6483 | 0.6483 | 0.6483 | 0.0 | 1.08 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.24 Other | | 0.0155 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66709e+06 ave 1.66709e+06 max 1.66709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667094 Ave neighs/atom = 833.547 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29475863121, Press = -1.47201840536831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2062.8215 -2062.8215 -2139.1927 -2139.1927 295.56463 295.56463 84181.5 84181.5 -65.770411 -65.770411 22000 -2063.1786 -2063.1786 -2136.0099 -2136.0099 281.86469 281.86469 84052.937 84052.937 41.677893 41.677893 Loop time of 58.8705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.468 ns/day, 16.353 hours/ns, 16.986 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.887 | 57.887 | 57.887 | 0.0 | 98.33 Neigh | 0.76689 | 0.76689 | 0.76689 | 0.0 | 1.30 Comm | 0.095117 | 0.095117 | 0.095117 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085412 | 0.085412 | 0.085412 | 0.0 | 0.15 Other | | 0.03566 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67338e+06 ave 1.67338e+06 max 1.67338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673382 Ave neighs/atom = 836.691 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321442887419, Press = -2.05140566956263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2063.1786 -2063.1786 -2136.0099 -2136.0099 281.86469 281.86469 84052.937 84052.937 41.677893 41.677893 23000 -2061.5699 -2061.5699 -2140.2668 -2140.2668 304.56534 304.56534 83757.545 83757.545 239.74168 239.74168 Loop time of 54.2533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.070 hours/ns, 18.432 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.176 | 53.176 | 53.176 | 0.0 | 98.01 Neigh | 0.81031 | 0.81031 | 0.81031 | 0.0 | 1.49 Comm | 0.095136 | 0.095136 | 0.095136 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13646 | 0.13646 | 0.13646 | 0.0 | 0.25 Other | | 0.03553 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68173e+06 ave 1.68173e+06 max 1.68173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681730 Ave neighs/atom = 840.865 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347423407663, Press = -0.960124887312036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2061.5699 -2061.5699 -2140.2668 -2140.2668 304.56534 304.56534 83757.545 83757.545 239.74168 239.74168 24000 -2060.3866 -2060.3866 -2137.7332 -2137.7332 299.33918 299.33918 83988.122 83988.122 113.88831 113.88831 Loop time of 58.5915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.275 hours/ns, 17.067 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.765 | 57.765 | 57.765 | 0.0 | 98.59 Neigh | 0.63118 | 0.63118 | 0.63118 | 0.0 | 1.08 Comm | 0.075127 | 0.075127 | 0.075127 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.18 Other | | 0.01561 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67564e+06 ave 1.67564e+06 max 1.67564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675644 Ave neighs/atom = 837.822 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371183560165, Press = -0.0750618906078034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2060.3866 -2060.3866 -2137.7332 -2137.7332 299.33918 299.33918 83988.122 83988.122 113.88831 113.88831 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 Loop time of 50.6202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.707 ns/day, 14.061 hours/ns, 19.755 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.807 | 49.807 | 49.807 | 0.0 | 98.39 Neigh | 0.59698 | 0.59698 | 0.59698 | 0.0 | 1.18 Comm | 0.11531 | 0.11531 | 0.11531 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085499 | 0.085499 | 0.085499 | 0.0 | 0.17 Other | | 0.01544 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12773 ave 12773 max 12773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67689e+06 ave 1.67689e+06 max 1.67689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676890 Ave neighs/atom = 838.445 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398324315231, Press = 0.154027624550805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 Loop time of 47.3862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.56 | 46.56 | 46.56 | 0.0 | 98.26 Neigh | 0.61245 | 0.61245 | 0.61245 | 0.0 | 1.29 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.092446 | 0.092446 | 0.092446 | 0.0 | 0.20 Other | | 0.01563 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67603e+06 ave 1.67603e+06 max 1.67603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676030 Ave neighs/atom = 838.015 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391634670289, Press = 0.306088689654274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 Loop time of 46.5902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.464 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.761 | 45.761 | 45.761 | 0.0 | 98.22 Neigh | 0.6125 | 0.6125 | 0.6125 | 0.0 | 1.31 Comm | 0.076342 | 0.076342 | 0.076342 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 0.27 Other | | 0.01544 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66019e+06 ave 1.66019e+06 max 1.66019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660190 Ave neighs/atom = 830.095 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385226075388, Press = 0.00392361914607406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 Loop time of 53.0386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.733 hours/ns, 18.854 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.154 | 52.154 | 52.154 | 0.0 | 98.33 Neigh | 0.66711 | 0.66711 | 0.66711 | 0.0 | 1.26 Comm | 0.075284 | 0.075284 | 0.075284 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.20 Other | | 0.03557 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66193e+06 ave 1.66193e+06 max 1.66193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661926 Ave neighs/atom = 830.963 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413266496383, Press = -0.0647251198568382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 Loop time of 64.234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.843 hours/ns, 15.568 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.059 | 63.059 | 63.059 | 0.0 | 98.17 Neigh | 0.83048 | 0.83048 | 0.83048 | 0.0 | 1.29 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.24 Other | | 0.03552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66919e+06 ave 1.66919e+06 max 1.66919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669190 Ave neighs/atom = 834.595 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404483070763, Press = -0.405876759964907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 Loop time of 61.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.148 hours/ns, 16.198 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.713 | 60.713 | 60.713 | 0.0 | 98.35 Neigh | 0.72451 | 0.72451 | 0.72451 | 0.0 | 1.17 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.20 Other | | 0.03571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12729 ave 12729 max 12729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66647e+06 ave 1.66647e+06 max 1.66647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666466 Ave neighs/atom = 833.233 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352414402124, Press = -0.752342356989506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 Loop time of 67.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.279 ns/day, 18.770 hours/ns, 14.799 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.422 | 66.422 | 66.422 | 0.0 | 98.30 Neigh | 0.80441 | 0.80441 | 0.80441 | 0.0 | 1.19 Comm | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.21 Output | 0.014498 | 0.014498 | 0.014498 | 0.0 | 0.02 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.18 Other | | 0.06431 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12781 ave 12781 max 12781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67132e+06 ave 1.67132e+06 max 1.67132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671316 Ave neighs/atom = 835.658 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320472280663, Press = -0.524815196853173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 Loop time of 81.571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.659 hours/ns, 12.259 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.231 | 80.231 | 80.231 | 0.0 | 98.36 Neigh | 1.007 | 1.007 | 1.007 | 0.0 | 1.23 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.20 Other | | 0.03552 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68251e+06 ave 1.68251e+06 max 1.68251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682506 Ave neighs/atom = 841.253 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348567377551, Press = -0.209871504904703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 Loop time of 78.8528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.904 hours/ns, 12.682 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.56 | 77.56 | 77.56 | 0.0 | 98.36 Neigh | 0.91507 | 0.91507 | 0.91507 | 0.0 | 1.16 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18857 | 0.18857 | 0.18857 | 0.0 | 0.24 Other | | 0.01553 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67884e+06 ave 1.67884e+06 max 1.67884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678838 Ave neighs/atom = 839.419 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.340966875984, Press = 0.542005144120505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 Loop time of 72.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.103 hours/ns, 13.818 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.082 | 71.082 | 71.082 | 0.0 | 98.22 Neigh | 0.86393 | 0.86393 | 0.86393 | 0.0 | 1.19 Comm | 0.19469 | 0.19469 | 0.19469 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21458 | 0.21458 | 0.21458 | 0.0 | 0.30 Other | | 0.01545 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67259e+06 ave 1.67259e+06 max 1.67259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672592 Ave neighs/atom = 836.296 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314850211121, Press = 0.683010364097877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 Loop time of 74.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.359 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.368 | 73.368 | 73.368 | 0.0 | 98.01 Neigh | 1.0443 | 1.0443 | 1.0443 | 0.0 | 1.40 Comm | 0.22517 | 0.22517 | 0.22517 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 0.25 Other | | 0.03562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67125e+06 ave 1.67125e+06 max 1.67125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671252 Ave neighs/atom = 835.626 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366279600536, Press = 0.248246453192183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 Loop time of 73.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.168 ns/day, 20.553 hours/ns, 13.515 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.899 | 72.899 | 72.899 | 0.0 | 98.53 Neigh | 0.83469 | 0.83469 | 0.83469 | 0.0 | 1.13 Comm | 0.095829 | 0.095829 | 0.095829 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.20 Other | | 0.01547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12769 ave 12769 max 12769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6713e+06 ave 1.6713e+06 max 1.6713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671304 Ave neighs/atom = 835.652 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.38294262772, Press = -0.0552139170715672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 Loop time of 76.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.157 hours/ns, 13.129 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.936 | 74.936 | 74.936 | 0.0 | 98.39 Neigh | 0.89447 | 0.89447 | 0.89447 | 0.0 | 1.17 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18495 | 0.18495 | 0.18495 | 0.0 | 0.24 Other | | 0.01551 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67192e+06 ave 1.67192e+06 max 1.67192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671920 Ave neighs/atom = 835.96 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422274841187, Press = -0.111770331393111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 Loop time of 73.2516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.348 hours/ns, 13.652 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.098 | 72.098 | 72.098 | 0.0 | 98.42 Neigh | 0.81871 | 0.81871 | 0.81871 | 0.0 | 1.12 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.23 Other | | 0.0356 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67946e+06 ave 1.67946e+06 max 1.67946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679464 Ave neighs/atom = 839.732 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.344500432606, Press = 0.232441421421421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 Loop time of 67.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.279 ns/day, 18.768 hours/ns, 14.801 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.523 | 66.523 | 66.523 | 0.0 | 98.46 Neigh | 0.74776 | 0.74776 | 0.74776 | 0.0 | 1.11 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.18 Other | | 0.0154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68417e+06 ave 1.68417e+06 max 1.68417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684166 Ave neighs/atom = 842.083 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298445684603, Press = 0.645536107177759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 40000 -2060.0654 -2060.0654 -2137.1014 -2137.1014 298.13734 298.13734 84343.814 84343.814 -111.70916 -111.70916 Loop time of 62.3623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.385 ns/day, 17.323 hours/ns, 16.035 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.169 | 61.169 | 61.169 | 0.0 | 98.09 Neigh | 0.8771 | 0.8771 | 0.8771 | 0.0 | 1.41 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.20 Other | | 0.01549 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66972e+06 ave 1.66972e+06 max 1.66972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669720 Ave neighs/atom = 834.86 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282423685792, Press = 0.251909126801309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2060.0654 -2060.0654 -2137.1014 -2137.1014 298.13734 298.13734 84343.814 84343.814 -111.70916 -111.70916 41000 -2062.4867 -2062.4867 -2138.0457 -2138.0457 292.42092 292.42092 84316.106 84316.106 -132.35549 -132.35549 Loop time of 52.1589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.489 hours/ns, 19.172 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.214 | 51.214 | 51.214 | 0.0 | 98.19 Neigh | 0.64176 | 0.64176 | 0.64176 | 0.0 | 1.23 Comm | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1052 | 0.1052 | 0.1052 | 0.0 | 0.20 Other | | 0.01553 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66706e+06 ave 1.66706e+06 max 1.66706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667058 Ave neighs/atom = 833.529 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26576323299, Press = 0.210509340315534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2062.4867 -2062.4867 -2138.0457 -2138.0457 292.42092 292.42092 84316.106 84316.106 -132.35549 -132.35549 42000 -2062.9023 -2062.9023 -2138.4671 -2138.4671 292.44351 292.44351 84408.49 84408.49 -217.20706 -217.20706 Loop time of 52.901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.633 ns/day, 14.695 hours/ns, 18.903 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.091 | 52.091 | 52.091 | 0.0 | 98.47 Neigh | 0.63464 | 0.63464 | 0.63464 | 0.0 | 1.20 Comm | 0.074529 | 0.074529 | 0.074529 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085255 | 0.085255 | 0.085255 | 0.0 | 0.16 Other | | 0.0153 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12743 ave 12743 max 12743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66545e+06 ave 1.66545e+06 max 1.66545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665448 Ave neighs/atom = 832.724 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 84140.4365875726 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0