# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6336620748043056*${_u_distance} variable latticeconst_converted equal 3.6336620748043056*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63366207480431 Lattice spacing in x,y,z = 3.63366 3.63366 3.63366 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000455856 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim SNAP_LiHuChen_2018_Cu__MO_529419924683_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47977.0574731016 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47977.0574731016/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47977.0574731016/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47977.0574731016/(1*1*${_u_distance}) variable V0_metal equal 47977.0574731016/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47977.0574731016*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47977.0574731016 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16244.316 -16244.316 -16406.186 -16406.186 313.15 313.15 47977.057 47977.057 3603.7329 3603.7329 1000 -16074.457 -16074.457 -16242.74 -16242.74 325.55493 325.55493 48957.832 48957.832 -979.12394 -979.12394 Loop time of 1962.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 545.022 hours/ns, 0.510 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.3 | 1961.3 | 1961.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2277 | 0.2277 | 0.2277 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40908 | 0.40908 | 0.40908 | 0.0 | 0.02 Other | | 0.09831 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16074.457 -16074.457 -16242.74 -16242.74 325.55493 325.55493 48957.832 48957.832 -979.12394 -979.12394 2000 -16089.862 -16089.862 -16246.228 -16246.228 302.50016 302.50016 48886.402 48886.402 210.92354 210.92354 Loop time of 1896.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.940 hours/ns, 0.527 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.1 | 1896.1 | 1896.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61044 | 0.61044 | 0.61044 | 0.0 | 0.03 Other | | 0.1182 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238824 ave 238824 max 238824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238824 Ave neighs/atom = 59.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16089.862 -16089.862 -16246.228 -16246.228 302.50016 302.50016 48886.402 48886.402 210.92354 210.92354 3000 -16079.498 -16079.498 -16243.232 -16243.232 316.75343 316.75343 48953.378 48953.378 -1029.2737 -1029.2737 Loop time of 1847.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 513.204 hours/ns, 0.541 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1847 | 1847 | 1847 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33833 | 0.33833 | 0.33833 | 0.0 | 0.02 Other | | 0.0381 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239884 ave 239884 max 239884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239884 Ave neighs/atom = 59.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16079.498 -16079.498 -16243.232 -16243.232 316.75343 316.75343 48953.378 48953.378 -1029.2737 -1029.2737 4000 -16084.91 -16084.91 -16245.852 -16245.852 311.35269 311.35269 48905.926 48905.926 -110.92938 -110.92938 Loop time of 1871.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 519.921 hours/ns, 0.534 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1870.9 | 1870.9 | 1870.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22749 | 0.22749 | 0.22749 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.55922 | 0.55922 | 0.55922 | 0.0 | 0.03 Other | | 0.04806 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239342 ave 239342 max 239342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239342 Ave neighs/atom = 59.8355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16084.91 -16084.91 -16245.852 -16245.852 311.35269 311.35269 48905.926 48905.926 -110.92938 -110.92938 5000 -16084.132 -16084.132 -16245.854 -16245.854 312.86175 312.86175 48893.969 48893.969 208.7221 208.7221 Loop time of 1908.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.144 hours/ns, 0.524 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1907.9 | 1907.9 | 1907.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38879 | 0.38879 | 0.38879 | 0.0 | 0.02 Other | | 0.06812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5832 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239126 ave 239126 max 239126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239126 Ave neighs/atom = 59.7815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.136198556253, Press = 119.465216822184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16084.132 -16084.132 -16245.854 -16245.854 312.86175 312.86175 48893.969 48893.969 208.7221 208.7221 6000 -16081.579 -16081.579 -16246.014 -16246.014 318.11113 318.11113 48931.594 48931.594 -815.98898 -815.98898 Loop time of 1917.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.585 hours/ns, 0.522 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1916.5 | 1916.5 | 1916.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.64936 | 0.64936 | 0.64936 | 0.0 | 0.03 Other | | 0.04038 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239074 ave 239074 max 239074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239074 Ave neighs/atom = 59.7685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.397323672311, Press = 28.8646496002285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16081.579 -16081.579 -16246.014 -16246.014 318.11113 318.11113 48931.594 48931.594 -815.98898 -815.98898 7000 -16085.056 -16085.056 -16245.894 -16245.894 311.15135 311.15135 48899.41 48899.41 -8.2889067 -8.2889067 Loop time of 1110.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 308.431 hours/ns, 0.901 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1109.9 | 1109.9 | 1109.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077148 | 0.077148 | 0.077148 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32373 | 0.32373 | 0.32373 | 0.0 | 0.03 Other | | 0.04017 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239060 ave 239060 max 239060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239060 Ave neighs/atom = 59.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.040021823278, Press = -23.3976788741084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16085.056 -16085.056 -16245.894 -16245.894 311.15135 311.15135 48899.41 48899.41 -8.2889067 -8.2889067 8000 -16082.533 -16082.533 -16245.687 -16245.687 315.63251 315.63251 48814.265 48814.265 2493.3479 2493.3479 Loop time of 1102.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.198 hours/ns, 0.907 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1101.8 | 1101.8 | 1101.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3338 | 0.3338 | 0.3338 | 0.0 | 0.03 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 59.8475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746549053962, Press = 4.6275511191239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16082.533 -16082.533 -16245.687 -16245.687 315.63251 315.63251 48814.265 48814.265 2493.3479 2493.3479 9000 -16089.942 -16089.942 -16249.281 -16249.281 308.25137 308.25137 48878.593 48878.593 138.05504 138.05504 Loop time of 1111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 308.612 hours/ns, 0.900 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1110.5 | 1110.5 | 1110.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056982 | 0.056982 | 0.056982 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37936 | 0.37936 | 0.37936 | 0.0 | 0.03 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240226 ave 240226 max 240226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240226 Ave neighs/atom = 60.0565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.554725852843, Press = 14.7391532345886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16089.942 -16089.942 -16249.281 -16249.281 308.25137 308.25137 48878.593 48878.593 138.05504 138.05504 10000 -16083.106 -16083.106 -16245.163 -16245.163 313.51171 313.51171 48935.468 48935.468 -760.33872 -760.33872 Loop time of 1107.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 307.764 hours/ns, 0.903 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1107.4 | 1107.4 | 1107.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.36423 | 0.36423 | 0.36423 | 0.0 | 0.03 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 59.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.44705030278, Press = 0.983351304807196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16083.106 -16083.106 -16245.163 -16245.163 313.51171 313.51171 48935.468 48935.468 -760.33872 -760.33872 11000 -16088.873 -16088.873 -16248.364 -16248.364 308.54531 308.54531 48872.893 48872.893 470.36149 470.36149 Loop time of 1102.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.381 hours/ns, 0.907 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1102.6 | 1102.6 | 1102.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05711 | 0.05711 | 0.05711 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29971 | 0.29971 | 0.29971 | 0.0 | 0.03 Other | | 0.038 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239176 ave 239176 max 239176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239176 Ave neighs/atom = 59.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.424161562621, Press = 1.80632334566802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16088.873 -16088.873 -16248.364 -16248.364 308.54531 308.54531 48872.893 48872.893 470.36149 470.36149 12000 -16083.312 -16083.312 -16244.205 -16244.205 311.25709 311.25709 48934.938 48934.938 -717.95306 -717.95306 Loop time of 1092.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 303.375 hours/ns, 0.916 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1091.8 | 1091.8 | 1091.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077152 | 0.077152 | 0.077152 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28795 | 0.28795 | 0.28795 | 0.0 | 0.03 Other | | 0.01796 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239632 ave 239632 max 239632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239632 Ave neighs/atom = 59.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.445913311874, Press = 3.37326385582681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16083.312 -16083.312 -16244.205 -16244.205 311.25709 311.25709 48934.938 48934.938 -717.95306 -717.95306 13000 -16080.439 -16080.439 -16245.517 -16245.517 319.35362 319.35362 48928.627 48928.627 -659.51303 -659.51303 Loop time of 1055.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 293.142 hours/ns, 0.948 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1054.9 | 1054.9 | 1054.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 0.02 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239530 ave 239530 max 239530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239530 Ave neighs/atom = 59.8825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.371071334404, Press = 0.0254442993651021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16080.439 -16080.439 -16245.517 -16245.517 319.35362 319.35362 48928.627 48928.627 -659.51303 -659.51303 14000 -16087.318 -16087.318 -16248.915 -16248.915 312.6186 312.6186 48808.513 48808.513 2235.9381 2235.9381 Loop time of 1059.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 294.173 hours/ns, 0.944 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1058.6 | 1058.6 | 1058.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097211 | 0.097211 | 0.097211 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 0.03 Other | | 0.01814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239352 ave 239352 max 239352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239352 Ave neighs/atom = 59.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.573837512319, Press = 2.07072454245686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16087.318 -16087.318 -16248.915 -16248.915 312.6186 312.6186 48808.513 48808.513 2235.9381 2235.9381 15000 -16078.575 -16078.575 -16244.746 -16244.746 321.46964 321.46964 48909.904 48909.904 119.4627 119.4627 Loop time of 1058.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 294.006 hours/ns, 0.945 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1058 | 1058 | 1058 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33018 | 0.33018 | 0.33018 | 0.0 | 0.03 Other | | 0.07723 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240296 ave 240296 max 240296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240296 Ave neighs/atom = 60.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.745417707517, Press = 9.68202334925148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16078.575 -16078.575 -16244.746 -16244.746 321.46964 321.46964 48909.904 48909.904 119.4627 119.4627 16000 -16085.464 -16085.464 -16244.308 -16244.308 307.29541 307.29541 48940.071 48940.071 -1048.3091 -1048.3091 Loop time of 1008.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 280.098 hours/ns, 0.992 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1008 | 1008 | 1008 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22381 | 0.22381 | 0.22381 | 0.0 | 0.02 Other | | 0.03808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239686 ave 239686 max 239686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239686 Ave neighs/atom = 59.9215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767053145427, Press = 0.673899108684939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16085.464 -16085.464 -16244.308 -16244.308 307.29541 307.29541 48940.071 48940.071 -1048.3091 -1048.3091 17000 -16082.512 -16082.512 -16246.582 -16246.582 317.40574 317.40574 48898.866 48898.866 49.073497 49.073497 Loop time of 992.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 275.663 hours/ns, 1.008 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 992.13 | 992.13 | 992.13 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04679 | 0.04679 | 0.04679 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.19273 | 0.19273 | 0.19273 | 0.0 | 0.02 Other | | 0.01797 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239366 ave 239366 max 239366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239366 Ave neighs/atom = 59.8415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703118053087, Press = -1.47244373741736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16082.512 -16082.512 -16246.582 -16246.582 317.40574 317.40574 48898.866 48898.866 49.073497 49.073497 18000 -16084.148 -16084.148 -16245.492 -16245.492 312.13081 312.13081 48890.164 48890.164 352.03289 352.03289 Loop time of 951.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.444 hours/ns, 1.050 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 951.6 | 951.6 | 951.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056756 | 0.056756 | 0.056756 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32191 | 0.32191 | 0.32191 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239724 ave 239724 max 239724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239724 Ave neighs/atom = 59.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.563010000482, Press = 3.98790536469851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16084.148 -16084.148 -16245.492 -16245.492 312.13081 312.13081 48890.164 48890.164 352.03289 352.03289 19000 -16081.852 -16081.852 -16246.866 -16246.866 319.23075 319.23075 48955.207 48955.207 -1598.4451 -1598.4451 Loop time of 937.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.092 ns/day, 260.424 hours/ns, 1.067 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 937.1 | 937.1 | 937.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057528 | 0.057528 | 0.057528 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33413 | 0.33413 | 0.33413 | 0.0 | 0.04 Other | | 0.03803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 59.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.561240042488, Press = 2.30419047960191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16081.852 -16081.852 -16246.866 -16246.866 319.23075 319.23075 48955.207 48955.207 -1598.4451 -1598.4451 20000 -16090.325 -16090.325 -16247.806 -16247.806 304.65634 304.65634 48883.378 48883.378 162.57625 162.57625 Loop time of 916.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 254.620 hours/ns, 1.091 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 916.25 | 916.25 | 916.25 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076936 | 0.076936 | 0.076936 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24469 | 0.24469 | 0.24469 | 0.0 | 0.03 Other | | 0.05796 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238774 ave 238774 max 238774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238774 Ave neighs/atom = 59.6935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.529207434857, Press = -1.86322175263001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16090.325 -16090.325 -16247.806 -16247.806 304.65634 304.65634 48883.378 48883.378 162.57625 162.57625 21000 -16084.349 -16084.349 -16245.069 -16245.069 310.92394 310.92394 48845.801 48845.801 1582.5515 1582.5515 Loop time of 893.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 248.311 hours/ns, 1.119 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 893.63 | 893.63 | 893.63 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057691 | 0.057691 | 0.057691 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21354 | 0.21354 | 0.21354 | 0.0 | 0.02 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239416 ave 239416 max 239416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239416 Ave neighs/atom = 59.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.518127422467, Press = 2.35846299224563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16084.349 -16084.349 -16245.069 -16245.069 310.92394 310.92394 48845.801 48845.801 1582.5515 1582.5515 22000 -16078.743 -16078.743 -16244.307 -16244.307 320.29561 320.29561 48951.729 48951.729 -1156.999 -1156.999 Loop time of 835.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 232.204 hours/ns, 1.196 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.61 | 835.61 | 835.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 0.01 Output | 0.020055 | 0.020055 | 0.020055 | 0.0 | 0.00 Modify | 0.23313 | 0.23313 | 0.23313 | 0.0 | 0.03 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240012 ave 240012 max 240012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240012 Ave neighs/atom = 60.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.599175783526, Press = 2.58490608777918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16078.743 -16078.743 -16244.307 -16244.307 320.29561 320.29561 48951.729 48951.729 -1156.999 -1156.999 23000 -16084.704 -16084.704 -16246.278 -16246.278 312.57688 312.57688 48960.757 48960.757 -1514.691 -1514.691 Loop time of 791.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 219.961 hours/ns, 1.263 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 791.5 | 791.5 | 791.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.03 Other | | 0.03799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 59.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.683619397157, Press = -1.59819524599273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16084.704 -16084.704 -16246.278 -16246.278 312.57688 312.57688 48960.757 48960.757 -1514.691 -1514.691 24000 -16078.615 -16078.615 -16245.292 -16245.292 322.44792 322.44792 48863.182 48863.182 1218.8864 1218.8864 Loop time of 787.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.841 hours/ns, 1.269 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.5 | 787.5 | 787.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056927 | 0.056927 | 0.056927 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23676 | 0.23676 | 0.23676 | 0.0 | 0.03 Other | | 0.03813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238668 ave 238668 max 238668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238668 Ave neighs/atom = 59.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772634369145, Press = -1.74884622963543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16078.615 -16078.615 -16245.292 -16245.292 322.44792 322.44792 48863.182 48863.182 1218.8864 1218.8864 25000 -16085.555 -16085.555 -16245.787 -16245.787 309.97954 309.97954 48847.31 48847.31 1492.954 1492.954 Loop time of 789.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 219.403 hours/ns, 1.266 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 789.6 | 789.6 | 789.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036991 | 0.036991 | 0.036991 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.02 Other | | 0.01797 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240074 ave 240074 max 240074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240074 Ave neighs/atom = 60.0185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868440130168, Press = 3.32094857553035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16085.555 -16085.555 -16245.787 -16245.787 309.97954 309.97954 48847.31 48847.31 1492.954 1492.954 26000 -16079.578 -16079.578 -16242.914 -16242.914 315.986 315.986 48934.005 48934.005 -477.52832 -477.52832 Loop time of 777.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.047 hours/ns, 1.286 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 777.42 | 777.42 | 777.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25363 | 0.25363 | 0.25363 | 0.0 | 0.03 Other | | 0.05827 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239884 ave 239884 max 239884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239884 Ave neighs/atom = 59.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919355091936, Press = 0.443781087117796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16079.578 -16079.578 -16242.914 -16242.914 315.986 315.986 48934.005 48934.005 -477.52832 -477.52832 27000 -16085.037 -16085.037 -16246.342 -16246.342 312.05522 312.05522 48895.134 48895.134 147.1773 147.1773 Loop time of 736.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.659 hours/ns, 1.357 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.52 | 736.52 | 736.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.03 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239384 ave 239384 max 239384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239384 Ave neighs/atom = 59.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021436849731, Press = -0.381590169757219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16085.037 -16085.037 -16246.342 -16246.342 312.05522 312.05522 48895.134 48895.134 147.1773 147.1773 28000 -16080.976 -16080.976 -16241.643 -16241.643 310.82149 310.82149 48876.347 48876.347 1145.3344 1145.3344 Loop time of 726.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.779 hours/ns, 1.377 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.14 | 726.14 | 726.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05707 | 0.05707 | 0.05707 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19436 | 0.19436 | 0.19436 | 0.0 | 0.03 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239100 ave 239100 max 239100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239100 Ave neighs/atom = 59.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052513994966, Press = 1.36875796775731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16080.976 -16080.976 -16241.643 -16241.643 310.82149 310.82149 48876.347 48876.347 1145.3344 1145.3344 29000 -16084.858 -16084.858 -16243.777 -16243.777 307.44027 307.44027 48969.052 48969.052 -1609.65 -1609.65 Loop time of 739.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.467 hours/ns, 1.352 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.35 | 739.35 | 739.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03692 | 0.03692 | 0.03692 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27464 | 0.27464 | 0.27464 | 0.0 | 0.04 Other | | 0.01825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239564 ave 239564 max 239564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239564 Ave neighs/atom = 59.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961794952543, Press = 2.39401900854138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16084.858 -16084.858 -16243.777 -16243.777 307.44027 307.44027 48969.052 48969.052 -1609.65 -1609.65 30000 -16084.31 -16084.31 -16245.549 -16245.549 311.92894 311.92894 48921.848 48921.848 -518.08472 -518.08472 Loop time of 717.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.214 hours/ns, 1.394 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 716.88 | 716.88 | 716.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23307 | 0.23307 | 0.23307 | 0.0 | 0.03 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238390 ave 238390 max 238390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238390 Ave neighs/atom = 59.5975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962976855715, Press = -1.35334553252833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16084.31 -16084.31 -16245.549 -16245.549 311.92894 311.92894 48921.848 48921.848 -518.08472 -518.08472 31000 -16081.616 -16081.616 -16242.462 -16242.462 311.16735 311.16735 48890.489 48890.489 754.90097 754.90097 Loop time of 679.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.660 hours/ns, 1.472 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.92 | 678.92 | 678.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 0.03 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239342 ave 239342 max 239342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239342 Ave neighs/atom = 59.8355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898948008022, Press = 0.556600487801686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16081.616 -16081.616 -16242.462 -16242.462 311.16735 311.16735 48890.489 48890.489 754.90097 754.90097 32000 -16086.555 -16086.555 -16247.905 -16247.905 312.14248 312.14248 48938.199 48938.199 -1409.0375 -1409.0375 Loop time of 687.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.919 hours/ns, 1.455 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.1 | 687.1 | 687.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.02 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239760 ave 239760 max 239760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239760 Ave neighs/atom = 59.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887924149679, Press = 1.51114483578409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16086.555 -16086.555 -16247.905 -16247.905 312.14248 312.14248 48938.199 48938.199 -1409.0375 -1409.0375 33000 -16084.541 -16084.541 -16244.999 -16244.999 310.41832 310.41832 48865.95 48865.95 1129.3046 1129.3046 Loop time of 684.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.135 hours/ns, 1.461 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 684.25 | 684.25 | 684.25 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037123 | 0.037123 | 0.037123 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.03 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 59.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895468971886, Press = -2.0029699225115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16084.541 -16084.541 -16244.999 -16244.999 310.41832 310.41832 48865.95 48865.95 1129.3046 1129.3046 34000 -16088.422 -16088.422 -16249.963 -16249.963 312.51303 312.51303 48811.458 48811.458 2024.7589 2024.7589 Loop time of 627.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.432 hours/ns, 1.592 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.63 | 627.63 | 627.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075965 | 0.075965 | 0.075965 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23271 | 0.23271 | 0.23271 | 0.0 | 0.04 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239352 ave 239352 max 239352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239352 Ave neighs/atom = 59.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92022096524, Press = 1.93629345276184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16088.422 -16088.422 -16249.963 -16249.963 312.51303 312.51303 48811.458 48811.458 2024.7589 2024.7589 35000 -16079.787 -16079.787 -16243.219 -16243.219 316.17138 316.17138 48963.877 48963.877 -1387.0598 -1387.0598 Loop time of 593.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.890 hours/ns, 1.685 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.4 | 593.4 | 593.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036598 | 0.036598 | 0.036598 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240104 ave 240104 max 240104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240104 Ave neighs/atom = 60.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904604127529, Press = 1.60172030774773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16079.787 -16079.787 -16243.219 -16243.219 316.17138 316.17138 48963.877 48963.877 -1387.0598 -1387.0598 36000 -16084.069 -16084.069 -16245.317 -16245.317 311.94545 311.94545 48912.693 48912.693 -229.84827 -229.84827 Loop time of 565.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.962 hours/ns, 1.770 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.84 | 564.84 | 564.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.03 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238836 ave 238836 max 238836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238836 Ave neighs/atom = 59.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915917615779, Press = -0.795138164332945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16084.069 -16084.069 -16245.317 -16245.317 311.94545 311.94545 48912.693 48912.693 -229.84827 -229.84827 37000 -16082.785 -16082.785 -16247.844 -16247.844 319.3183 319.3183 48846.796 48846.796 1408.856 1408.856 Loop time of 576.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.258 hours/ns, 1.733 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.72 | 576.72 | 576.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 59.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936813370901, Press = 0.0572111782175683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16082.785 -16082.785 -16247.844 -16247.844 319.3183 319.3183 48846.796 48846.796 1408.856 1408.856 38000 -16083.036 -16083.036 -16242.643 -16242.643 308.77062 308.77062 48907.638 48907.638 346.36721 346.36721 Loop time of 578.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.803 hours/ns, 1.727 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.64 | 578.64 | 578.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056916 | 0.056916 | 0.056916 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 59.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985405265881, Press = 1.47147372691253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16083.036 -16083.036 -16242.643 -16242.643 308.77062 308.77062 48907.638 48907.638 346.36721 346.36721 39000 -16086.976 -16086.976 -16245.477 -16245.477 306.6301 306.6301 48904.715 48904.715 39.252105 39.252105 Loop time of 511.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.206 hours/ns, 1.953 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.73 | 511.73 | 511.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.03 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239520 ave 239520 max 239520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239520 Ave neighs/atom = 59.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.006916961385, Press = 0.524363438607076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16086.976 -16086.976 -16245.477 -16245.477 306.6301 306.6301 48904.715 48904.715 39.252105 39.252105 40000 -16083.919 -16083.919 -16247.402 -16247.402 316.26862 316.26862 48913.57 48913.57 -457.36372 -457.36372 Loop time of 486.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.109 hours/ns, 2.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.19 | 486.19 | 486.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.03 Other | | 0.01756 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239188 ave 239188 max 239188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239188 Ave neighs/atom = 59.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021105213152, Press = 0.686742774516798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16083.919 -16083.919 -16247.402 -16247.402 316.26862 316.26862 48913.57 48913.57 -457.36372 -457.36372 41000 -16083.966 -16083.966 -16245.005 -16245.005 311.5397 311.5397 48930.689 48930.689 -684.96589 -684.96589 Loop time of 491.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.562 hours/ns, 2.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.42 | 491.42 | 491.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035891 | 0.035891 | 0.035891 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.03 Other | | 0.01762 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239160 ave 239160 max 239160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239160 Ave neighs/atom = 59.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.981034857414, Press = -0.426156526145613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16083.966 -16083.966 -16245.005 -16245.005 311.5397 311.5397 48930.689 48930.689 -684.96589 -684.96589 42000 -16087.453 -16087.453 -16247.519 -16247.519 309.65911 309.65911 48858.786 48858.786 983.55644 983.55644 Loop time of 487.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.518 hours/ns, 2.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.66 | 487.66 | 487.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.03 Other | | 0.01753 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239398 ave 239398 max 239398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239398 Ave neighs/atom = 59.8495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987459545257, Press = 0.862062944857724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16087.453 -16087.453 -16247.519 -16247.519 309.65911 309.65911 48858.786 48858.786 983.55644 983.55644 43000 -16082.629 -16082.629 -16244.411 -16244.411 312.97754 312.97754 48905.794 48905.794 72.287109 72.287109 Loop time of 483.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.251 hours/ns, 2.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.1 | 483.1 | 483.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.03 Other | | 0.01734 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239650 ave 239650 max 239650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239650 Ave neighs/atom = 59.9125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.974985308163, Press = 2.44786793624195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16082.629 -16082.629 -16244.411 -16244.411 312.97754 312.97754 48905.794 48905.794 72.287109 72.287109 44000 -16082.144 -16082.144 -16244.067 -16244.067 313.25048 313.25048 48990.257 48990.257 -2194.7141 -2194.7141 Loop time of 493.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.003 hours/ns, 2.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.01 | 493.01 | 493.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03573 | 0.03573 | 0.03573 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.03 Other | | 0.0176 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 59.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 48904.3035050456 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0