# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.633761629462242*${_u_distance} variable latticeconst_converted equal 3.633761629462242*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63376162946224 Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000443935 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Cu__MO_931672895580_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 47981.0009909436 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*1*${_u_distance}) variable V0_metal equal 47981.0009909436/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47981.0009909436*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47981.0009909436 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16253.547 -16253.547 -16405.08 -16405.08 293.15 293.15 47981.001 47981.001 3373.3281 3373.3281 1000 -16093.111 -16093.111 -16243.496 -16243.496 290.92979 290.92979 48527.951 48527.951 148.01128 148.01128 Loop time of 2927.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.030 ns/day, 813.085 hours/ns, 0.342 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2926.8 | 2926.8 | 2926.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055519 | 0.055519 | 0.055519 | 0.0 | 0.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.01 Other | | 0.03789 | | | 0.00 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16093.111 -16093.111 -16243.496 -16243.496 290.92979 290.92979 48527.951 48527.951 148.01128 148.01128 2000 -16104.832 -16104.832 -16258.803 -16258.803 297.86773 297.86773 48515.259 48515.259 -690.09829 -690.09829 Loop time of 2842.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.030 ns/day, 789.609 hours/ns, 0.352 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2842.3 | 2842.3 | 2842.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03572 | 0.03572 | 0.03572 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 0.01 Other | | 0.03806 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312586 ave 312586 max 312586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312586 Ave neighs/atom = 78.1465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16104.832 -16104.832 -16258.803 -16258.803 297.86773 297.86773 48515.259 48515.259 -690.09829 -690.09829 3000 -16100.196 -16100.196 -16254.979 -16254.979 299.43893 299.43893 48500.087 48500.087 208.01771 208.01771 Loop time of 2746.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.031 ns/day, 763.000 hours/ns, 0.364 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2746.4 | 2746.4 | 2746.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075734 | 0.075734 | 0.075734 | 0.0 | 0.00 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.2412 | 0.2412 | 0.2412 | 0.0 | 0.01 Other | | 0.03807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312496 ave 312496 max 312496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312496 Ave neighs/atom = 78.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16100.196 -16100.196 -16254.979 -16254.979 299.43893 299.43893 48500.087 48500.087 208.01771 208.01771 4000 -16101.761 -16101.761 -16249.964 -16249.964 286.7104 286.7104 48467.684 48467.684 1354.9369 1354.9369 Loop time of 2599.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.033 ns/day, 722.198 hours/ns, 0.385 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2599.6 | 2599.6 | 2599.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035926 | 0.035926 | 0.035926 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2542 | 0.2542 | 0.2542 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312380 ave 312380 max 312380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312380 Ave neighs/atom = 78.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16101.761 -16101.761 -16249.964 -16249.964 286.7104 286.7104 48467.684 48467.684 1354.9369 1354.9369 5000 -16103.716 -16103.716 -16254.802 -16254.802 292.28661 292.28661 48503.02 48503.02 -29.318085 -29.318085 Loop time of 2410.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.615 hours/ns, 0.415 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2410.3 | 2410.3 | 2410.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.01 Other | | 0.04806 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.567425818016, Press = -758.923481364173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16103.716 -16103.716 -16254.802 -16254.802 292.28661 292.28661 48503.02 48503.02 -29.318085 -29.318085 6000 -16098.337 -16098.337 -16251.283 -16251.283 295.88584 295.88584 48573.826 48573.826 -1805.3761 -1805.3761 Loop time of 2413.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 670.317 hours/ns, 0.414 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2412.9 | 2412.9 | 2412.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055592 | 0.055592 | 0.055592 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20581 | 0.20581 | 0.20581 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.1385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955373640985, Press = -33.9735118902671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16098.337 -16098.337 -16251.283 -16251.283 295.88584 295.88584 48573.826 48573.826 -1805.3761 -1805.3761 7000 -16103.943 -16103.943 -16254.13 -16254.13 290.54674 290.54674 48464.446 48464.446 1135.5324 1135.5324 Loop time of 2415.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 670.840 hours/ns, 0.414 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2414.7 | 2414.7 | 2414.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055877 | 0.055877 | 0.055877 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29501 | 0.29501 | 0.29501 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312436 ave 312436 max 312436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312436 Ave neighs/atom = 78.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.060584899154, Press = 11.8250323143204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16103.943 -16103.943 -16254.13 -16254.13 290.54674 290.54674 48464.446 48464.446 1135.5324 1135.5324 8000 -16102.74 -16102.74 -16255.418 -16255.418 295.36537 295.36537 48452.206 48452.206 1459.7501 1459.7501 Loop time of 2419.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 671.980 hours/ns, 0.413 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2418.9 | 2418.9 | 2418.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17566 | 0.17566 | 0.17566 | 0.0 | 0.01 Other | | 0.05792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312556 ave 312556 max 312556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312556 Ave neighs/atom = 78.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131261742254, Press = -21.8890814843823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16102.74 -16102.74 -16255.418 -16255.418 295.36537 295.36537 48452.206 48452.206 1459.7501 1459.7501 9000 -16095.412 -16095.412 -16254.069 -16254.069 306.93361 306.93361 48556.603 48556.603 -1397.3172 -1397.3172 Loop time of 2420.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 672.468 hours/ns, 0.413 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2420.6 | 2420.6 | 2420.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055722 | 0.055722 | 0.055722 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.195 | 0.195 | 0.195 | 0.0 | 0.01 Other | | 0.03805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312512 ave 312512 max 312512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312512 Ave neighs/atom = 78.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353599476479, Press = -15.5634162966335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16095.412 -16095.412 -16254.069 -16254.069 306.93361 306.93361 48556.603 48556.603 -1397.3172 -1397.3172 10000 -16102.601 -16102.601 -16253.281 -16253.281 291.5009 291.5009 48510.001 48510.001 -88.933299 -88.933299 Loop time of 2544.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.034 ns/day, 706.817 hours/ns, 0.393 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2544.2 | 2544.2 | 2544.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 0.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28107 | 0.28107 | 0.28107 | 0.0 | 0.01 Other | | 0.03879 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312450 ave 312450 max 312450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312450 Ave neighs/atom = 78.1125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478417808811, Press = -6.99714948548214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16102.601 -16102.601 -16253.281 -16253.281 291.5009 291.5009 48510.001 48510.001 -88.933299 -88.933299 11000 -16096.271 -16096.271 -16250.885 -16250.885 299.11193 299.11193 48518.495 48518.495 -30.181068 -30.181068 Loop time of 2320.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 644.692 hours/ns, 0.431 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2320.6 | 2320.6 | 2320.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036727 | 0.036727 | 0.036727 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.01 Other | | 0.05868 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312398 ave 312398 max 312398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312398 Ave neighs/atom = 78.0995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.771141578009, Press = -4.704475466543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16096.271 -16096.271 -16250.885 -16250.885 299.11193 299.11193 48518.495 48518.495 -30.181068 -30.181068 12000 -16101.621 -16101.621 -16255.089 -16255.089 296.89327 296.89327 48509.987 48509.987 -198.86738 -198.86738 Loop time of 2245.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.792 hours/ns, 0.445 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2245.4 | 2245.4 | 2245.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17699 | 0.17699 | 0.17699 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312456 ave 312456 max 312456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312456 Ave neighs/atom = 78.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.788245276248, Press = -4.5901380337488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16101.621 -16101.621 -16255.089 -16255.089 296.89327 296.89327 48509.987 48509.987 -198.86738 -198.86738 13000 -16099.529 -16099.529 -16251.108 -16251.108 293.24009 293.24009 48487.177 48487.177 765.99728 765.99728 Loop time of 2263.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 628.796 hours/ns, 0.442 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2263.4 | 2263.4 | 2263.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056494 | 0.056494 | 0.056494 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15678 | 0.15678 | 0.15678 | 0.0 | 0.01 Other | | 0.03822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312392 ave 312392 max 312392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312392 Ave neighs/atom = 78.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.64641799751, Press = -3.38957636634312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16099.529 -16099.529 -16251.108 -16251.108 293.24009 293.24009 48487.177 48487.177 765.99728 765.99728 14000 -16105.56 -16105.56 -16252.887 -16252.887 285.01228 285.01228 48499.524 48499.524 214.20706 214.20706 Loop time of 2337.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 649.176 hours/ns, 0.428 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2336.7 | 2336.7 | 2336.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24053 | 0.24053 | 0.24053 | 0.0 | 0.01 Other | | 0.01868 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312464 ave 312464 max 312464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312464 Ave neighs/atom = 78.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469253192446, Press = -8.12812450032287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16105.56 -16105.56 -16252.887 -16252.887 285.01228 285.01228 48499.524 48499.524 214.20706 214.20706 15000 -16100.634 -16100.634 -16249.648 -16249.648 288.27864 288.27864 48581.654 48581.654 -1968.181 -1968.181 Loop time of 2237.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.510 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2237.2 | 2237.2 | 2237.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055658 | 0.055658 | 0.055658 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.01 Other | | 0.0179 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312962351766, Press = -3.06421642129556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16100.634 -16100.634 -16249.648 -16249.648 288.27864 288.27864 48581.654 48581.654 -1968.181 -1968.181 16000 -16105.51 -16105.51 -16255.779 -16255.779 290.70538 290.70538 48485.691 48485.691 408.35919 408.35919 Loop time of 2237.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.395 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2236.8 | 2236.8 | 2236.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035347 | 0.035347 | 0.035347 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312440 ave 312440 max 312440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312440 Ave neighs/atom = 78.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195391541668, Press = 1.12937461513397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16105.51 -16105.51 -16255.779 -16255.779 290.70538 290.70538 48485.691 48485.691 408.35919 408.35919 17000 -16101.439 -16101.439 -16254.626 -16254.626 296.35077 296.35077 48472.953 48472.953 895.31412 895.31412 Loop time of 2243.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 623.102 hours/ns, 0.446 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2242.9 | 2242.9 | 2242.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19471 | 0.19471 | 0.19471 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312514 ave 312514 max 312514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312514 Ave neighs/atom = 78.1285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258254568438, Press = -4.36054102152072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16101.439 -16101.439 -16254.626 -16254.626 296.35077 296.35077 48472.953 48472.953 895.31412 895.31412 18000 -16099.021 -16099.021 -16252.562 -16252.562 297.03583 297.03583 48515.338 48515.338 -136.85787 -136.85787 Loop time of 2248.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.497 hours/ns, 0.445 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2247.9 | 2247.9 | 2247.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.01 Other | | 0.01785 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227358507723, Press = -3.63903704182651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16099.021 -16099.021 -16252.562 -16252.562 297.03583 297.03583 48515.338 48515.338 -136.85787 -136.85787 19000 -16103.685 -16103.685 -16253.93 -16253.93 290.6602 290.6602 48520.562 48520.562 -460.02491 -460.02491 Loop time of 2234.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.659 hours/ns, 0.448 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2234.1 | 2234.1 | 2234.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20498 | 0.20498 | 0.20498 | 0.0 | 0.01 Other | | 0.03798 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312456 ave 312456 max 312456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312456 Ave neighs/atom = 78.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248340790045, Press = -3.42027035728731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16103.685 -16103.685 -16253.93 -16253.93 290.6602 290.6602 48520.562 48520.562 -460.02491 -460.02491 20000 -16099.642 -16099.642 -16251.554 -16251.554 293.88301 293.88301 48536.298 48536.298 -615.02856 -615.02856 Loop time of 2226.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.532 hours/ns, 0.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2226.5 | 2226.5 | 2226.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055542 | 0.055542 | 0.055542 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.01 Other | | 0.04781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312492 ave 312492 max 312492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312492 Ave neighs/atom = 78.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337062299813, Press = -0.823651386174781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16099.642 -16099.642 -16251.554 -16251.554 293.88301 293.88301 48536.298 48536.298 -615.02856 -615.02856 21000 -16100.082 -16100.082 -16254.294 -16254.294 298.3333 298.3333 48401.358 48401.358 3205.2604 3205.2604 Loop time of 2063.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 573.125 hours/ns, 0.485 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2063 | 2063 | 2063 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05542 | 0.05542 | 0.05542 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19414 | 0.19414 | 0.19414 | 0.0 | 0.01 Other | | 0.01769 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312418 ave 312418 max 312418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312418 Ave neighs/atom = 78.1045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325692805051, Press = 1.08529872183966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16100.082 -16100.082 -16254.294 -16254.294 298.3333 298.3333 48401.358 48401.358 3205.2604 3205.2604 22000 -16103.215 -16103.215 -16251.928 -16251.928 287.69592 287.69592 48478.291 48478.291 915.91437 915.91437 Loop time of 2055.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 570.874 hours/ns, 0.487 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2054.9 | 2054.9 | 2054.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035178 | 0.035178 | 0.035178 | 0.0 | 0.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18423 | 0.18423 | 0.18423 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.1385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362662478094, Press = -5.58661179869218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16103.215 -16103.215 -16251.928 -16251.928 287.69592 287.69592 48478.291 48478.291 915.91437 915.91437 23000 -16101.572 -16101.572 -16253.326 -16253.326 293.57801 293.57801 48561.565 48561.565 -1662.8571 -1662.8571 Loop time of 2058.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.821 hours/ns, 0.486 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2058.3 | 2058.3 | 2058.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17382 | 0.17382 | 0.17382 | 0.0 | 0.01 Other | | 0.01776 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312442 ave 312442 max 312442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312442 Ave neighs/atom = 78.1105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233174424386, Press = -1.97713957504301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16101.572 -16101.572 -16253.326 -16253.326 293.57801 293.57801 48561.565 48561.565 -1662.8571 -1662.8571 24000 -16102.623 -16102.623 -16251.798 -16251.798 288.5908 288.5908 48509.012 48509.012 -87.4024 -87.4024 Loop time of 1893.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.979 hours/ns, 0.528 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.3 | 1893.3 | 1893.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035599 | 0.035599 | 0.035599 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312388 ave 312388 max 312388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312388 Ave neighs/atom = 78.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207635523277, Press = 0.216184376667183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16102.623 -16102.623 -16251.798 -16251.798 288.5908 288.5908 48509.012 48509.012 -87.4024 -87.4024 25000 -16097.481 -16097.481 -16252.174 -16252.174 299.26459 299.26459 48494.862 48494.862 462.59363 462.59363 Loop time of 1888.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.510 hours/ns, 0.530 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888 | 1888 | 1888 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17443 | 0.17443 | 0.17443 | 0.0 | 0.01 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312498 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.1245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225898236452, Press = -1.53574971562014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16097.481 -16097.481 -16252.174 -16252.174 299.26459 299.26459 48494.862 48494.862 462.59363 462.59363 26000 -16102.446 -16102.446 -16253.183 -16253.183 291.61121 291.61121 48505.425 48505.425 -3.6313339 -3.6313339 Loop time of 1877.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.652 hours/ns, 0.532 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1877.7 | 1877.7 | 1877.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035569 | 0.035569 | 0.035569 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.01 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312560 ave 312560 max 312560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312560 Ave neighs/atom = 78.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266594351728, Press = -2.79442269108533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16102.446 -16102.446 -16253.183 -16253.183 291.61121 291.61121 48505.425 48505.425 -3.6313339 -3.6313339 27000 -16097.394 -16097.394 -16250.012 -16250.012 295.24927 295.24927 48584.75 48584.75 -2111.3416 -2111.3416 Loop time of 1878.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.754 hours/ns, 0.532 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1878.1 | 1878.1 | 1878.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.00 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324886812645, Press = -1.18508050701709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16097.394 -16097.394 -16250.012 -16250.012 295.24927 295.24927 48584.75 48584.75 -2111.3416 -2111.3416 28000 -16101.898 -16101.898 -16251.588 -16251.588 289.58494 289.58494 48471.809 48471.809 1084.6359 1084.6359 Loop time of 1876.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.120 hours/ns, 0.533 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1875.8 | 1875.8 | 1875.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326309825874, Press = 0.910644089340868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16101.898 -16101.898 -16251.588 -16251.588 289.58494 289.58494 48471.809 48471.809 1084.6359 1084.6359 29000 -16102.01 -16102.01 -16253.24 -16253.24 292.56492 292.56492 48463.487 48463.487 1220.1001 1220.1001 Loop time of 1887.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.273 hours/ns, 0.530 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1887.2 | 1887.2 | 1887.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312578 ave 312578 max 312578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312578 Ave neighs/atom = 78.1445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379351141001, Press = -2.15413148625745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16102.01 -16102.01 -16253.24 -16253.24 292.56492 292.56492 48463.487 48463.487 1220.1001 1220.1001 30000 -16100.019 -16100.019 -16252.563 -16252.563 295.10695 295.10695 48520.264 48520.264 -338.74793 -338.74793 Loop time of 1897.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.997 hours/ns, 0.527 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1897 | 1897 | 1897 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336193713739, Press = -1.8735769283369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16100.019 -16100.019 -16252.563 -16252.563 295.10695 295.10695 48520.264 48520.264 -338.74793 -338.74793 31000 -16105.842 -16105.842 -16253.612 -16253.612 285.87121 285.87121 48514.62 48514.62 -390.42194 -390.42194 Loop time of 1900.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.805 hours/ns, 0.526 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1899.8 | 1899.8 | 1899.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05582 | 0.05582 | 0.05582 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1845 | 0.1845 | 0.1845 | 0.0 | 0.01 Other | | 0.0178 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312512 ave 312512 max 312512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312512 Ave neighs/atom = 78.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274956650792, Press = -1.42320601220556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16105.842 -16105.842 -16253.612 -16253.612 285.87121 285.87121 48514.62 48514.62 -390.42194 -390.42194 32000 -16100.64 -16100.64 -16249.656 -16249.656 288.28232 288.28232 48508.609 48508.609 167.32849 167.32849 Loop time of 1900.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.857 hours/ns, 0.526 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1900.1 | 1900.1 | 1900.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035779 | 0.035779 | 0.035779 | 0.0 | 0.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312478 ave 312478 max 312478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312478 Ave neighs/atom = 78.1195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216645598405, Press = -0.734554172233681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16100.64 -16100.64 -16249.656 -16249.656 288.28232 288.28232 48508.609 48508.609 167.32849 167.32849 33000 -16103.979 -16103.979 -16250.817 -16250.817 284.0682 284.0682 48483.201 48483.201 793.14604 793.14604 Loop time of 1884.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.446 hours/ns, 0.531 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1884.1 | 1884.1 | 1884.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075659 | 0.075659 | 0.075659 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179068447886, Press = -1.62127812584992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16103.979 -16103.979 -16250.817 -16250.817 284.0682 284.0682 48483.201 48483.201 793.14604 793.14604 34000 -16099.048 -16099.048 -16250.883 -16250.883 293.73472 293.73472 48517.721 48517.721 -151.53028 -151.53028 Loop time of 1885.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.667 hours/ns, 0.530 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885 | 1885 | 1885 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.01 Other | | 0.01773 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312544 ave 312544 max 312544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312544 Ave neighs/atom = 78.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173316358075, Press = -1.58646730061217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16099.048 -16099.048 -16250.883 -16250.883 293.73472 293.73472 48517.721 48517.721 -151.53028 -151.53028 35000 -16097.804 -16097.804 -16248.98 -16248.98 292.46098 292.46098 48521.796 48521.796 -125.6331 -125.6331 Loop time of 1871.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 519.789 hours/ns, 0.534 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1871 | 1871 | 1871 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.01 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312500 ave 312500 max 312500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312500 Ave neighs/atom = 78.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165341885468, Press = -0.623635459020826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16097.804 -16097.804 -16248.98 -16248.98 292.46098 292.46098 48521.796 48521.796 -125.6331 -125.6331 36000 -16102.617 -16102.617 -16251.156 -16251.156 287.3586 287.3586 48452.808 48452.808 1643.5787 1643.5787 Loop time of 1872.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 520.179 hours/ns, 0.534 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1872.4 | 1872.4 | 1872.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03523 | 0.03523 | 0.03523 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.01 Other | | 0.01775 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312528 ave 312528 max 312528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312528 Ave neighs/atom = 78.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20655939759, Press = -1.05997980818812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16102.617 -16102.617 -16251.156 -16251.156 287.3586 287.3586 48452.808 48452.808 1643.5787 1643.5787 37000 -16097.081 -16097.081 -16249.046 -16249.046 293.98678 293.98678 48534.422 48534.422 -437.42322 -437.42322 Loop time of 1897.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.994 hours/ns, 0.527 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.9 | 1896.9 | 1896.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075498 | 0.075498 | 0.075498 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1764 | 0.1764 | 0.1764 | 0.0 | 0.01 Other | | 0.01771 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312624 ave 312624 max 312624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312624 Ave neighs/atom = 78.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240598959433, Press = -2.38353176574352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16097.081 -16097.081 -16249.046 -16249.046 293.98678 293.98678 48534.422 48534.422 -437.42322 -437.42322 38000 -16103.501 -16103.501 -16255.754 -16255.754 294.54472 294.54472 48550.07 48550.07 -1451.4871 -1451.4871 Loop time of 1762.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 489.712 hours/ns, 0.567 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1762.8 | 1762.8 | 1762.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035628 | 0.035628 | 0.035628 | 0.0 | 0.00 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.01 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280412065271, Press = -0.279016606409526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16103.501 -16103.501 -16255.754 -16255.754 294.54472 294.54472 48550.07 48550.07 -1451.4871 -1451.4871 39000 -16096.083 -16096.083 -16250.806 -16250.806 299.32287 299.32287 48480.893 48480.893 1055.162 1055.162 Loop time of 1723.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.737 hours/ns, 0.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.2 | 1723.2 | 1723.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.01 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312464 ave 312464 max 312464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312464 Ave neighs/atom = 78.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314956713929, Press = 0.360795147744504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16096.083 -16096.083 -16250.806 -16250.806 299.32287 299.32287 48480.893 48480.893 1055.162 1055.162 40000 -16103.246 -16103.246 -16256.496 -16256.496 296.47098 296.47098 48461.43 48461.43 1109.5389 1109.5389 Loop time of 1716.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 476.737 hours/ns, 0.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1716 | 1716 | 1716 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.01 Other | | 0.01791 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312428 ave 312428 max 312428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312428 Ave neighs/atom = 78.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323361136112, Press = -1.83382698746134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16103.246 -16103.246 -16256.496 -16256.496 296.47098 296.47098 48461.43 48461.43 1109.5389 1109.5389 41000 -16095.599 -16095.599 -16252.444 -16252.444 303.4273 303.4273 48540.36 48540.36 -809.42557 -809.42557 Loop time of 1717.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.189 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.7 | 1717.7 | 1717.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.01 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376813817363, Press = -1.22331626467246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16095.599 -16095.599 -16252.444 -16252.444 303.4273 303.4273 48540.36 48540.36 -809.42557 -809.42557 42000 -16102.924 -16102.924 -16256.237 -16256.237 296.59343 296.59343 48506.136 48506.136 -158.6828 -158.6828 Loop time of 1723.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.634 hours/ns, 0.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.9 | 1722.9 | 1722.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.01 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387926562637, Press = -1.0424825655637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16102.924 -16102.924 -16256.237 -16256.237 296.59343 296.59343 48506.136 48506.136 -158.6828 -158.6828 43000 -16106.229 -16106.229 -16255.486 -16255.486 288.74746 288.74746 48534.081 48534.081 -1064.2648 -1064.2648 Loop time of 1710.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 475.127 hours/ns, 0.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1710.2 | 1710.2 | 1710.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.01 Other | | 0.01786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312526 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.1315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367716979432, Press = -0.967046368822056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16106.229 -16106.229 -16255.486 -16255.486 288.74746 288.74746 48534.081 48534.081 -1064.2648 -1064.2648 44000 -16099.812 -16099.812 -16252.875 -16252.875 296.11132 296.11132 48482.737 48482.737 829.87273 829.87273 Loop time of 1711.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.500 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1711.6 | 1711.6 | 1711.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035274 | 0.035274 | 0.035274 | 0.0 | 0.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.01 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312404 ave 312404 max 312404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312404 Ave neighs/atom = 78.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323976084389, Press = 1.38305847373587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16099.812 -16099.812 -16252.875 -16252.875 296.11132 296.11132 48482.737 48482.737 829.87273 829.87273 45000 -16100.689 -16100.689 -16254.639 -16254.639 297.82511 297.82511 48444.187 48444.187 1856.5762 1856.5762 Loop time of 1719.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.769 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.8 | 1719.8 | 1719.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312534 ave 312534 max 312534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312534 Ave neighs/atom = 78.1335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.316313959384, Press = -1.27583918138854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16100.689 -16100.689 -16254.639 -16254.639 297.82511 297.82511 48444.187 48444.187 1856.5762 1856.5762 46000 -16098.719 -16098.719 -16251.937 -16251.937 296.41056 296.41056 48525.05 48525.05 -390.61411 -390.61411 Loop time of 2158.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.040 ns/day, 599.665 hours/ns, 0.463 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2158.5 | 2158.5 | 2158.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.21399 | 0.21399 | 0.21399 | 0.0 | 0.01 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312502 ave 312502 max 312502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312502 Ave neighs/atom = 78.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312127184262, Press = -1.77308162529799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16098.719 -16098.719 -16251.937 -16251.937 296.41056 296.41056 48525.05 48525.05 -390.61411 -390.61411 47000 -16103.192 -16103.192 -16255.209 -16255.209 294.08665 294.08665 48553.861 48553.861 -1606.3822 -1606.3822 Loop time of 2409.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 669.322 hours/ns, 0.415 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2409.2 | 2409.2 | 2409.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 0.01 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348169946264, Press = -0.701315455909402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16103.192 -16103.192 -16255.209 -16255.209 294.08665 294.08665 48553.861 48553.861 -1606.3822 -1606.3822 48000 -16099.387 -16099.387 -16252.914 -16252.914 297.00933 297.00933 48504.068 48504.068 151.19197 151.19197 Loop time of 2430.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 675.149 hours/ns, 0.411 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2430.2 | 2430.2 | 2430.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25463 | 0.25463 | 0.25463 | 0.0 | 0.01 Other | | 0.05869 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312422 ave 312422 max 312422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312422 Ave neighs/atom = 78.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.358428391612, Press = -0.021421496636445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16099.387 -16099.387 -16252.914 -16252.914 297.00933 297.00933 48504.068 48504.068 151.19197 151.19197 49000 -16105.802 -16105.802 -16253.511 -16253.511 285.75248 285.75248 48468.868 48468.868 1034.9029 1034.9029 Loop time of 2420.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 672.246 hours/ns, 0.413 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2419.8 | 2419.8 | 2419.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.01 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312494 ave 312494 max 312494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312494 Ave neighs/atom = 78.1235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35569351216, Press = -0.848744962867918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16105.802 -16105.802 -16253.511 -16253.511 285.75248 285.75248 48468.868 48468.868 1034.9029 1034.9029 50000 -16100.32 -16100.32 -16252.167 -16252.167 293.75729 293.75729 48578.592 48578.592 -2018.6936 -2018.6936 Loop time of 2401.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 667.117 hours/ns, 0.416 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2401.3 | 2401.3 | 2401.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056008 | 0.056008 | 0.056008 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21435 | 0.21435 | 0.21435 | 0.0 | 0.01 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312532 ave 312532 max 312532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312532 Ave neighs/atom = 78.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329093438545, Press = -1.99989882551775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16100.32 -16100.32 -16252.167 -16252.167 293.75729 293.75729 48578.592 48578.592 -2018.6936 -2018.6936 51000 -16105.423 -16105.423 -16255.991 -16255.991 291.28408 291.28408 48557.327 48557.327 -1821.6786 -1821.6786 Loop time of 2441.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.035 ns/day, 678.117 hours/ns, 0.410 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2441 | 2441 | 2441 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20657 | 0.20657 | 0.20657 | 0.0 | 0.01 Other | | 0.01784 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312474 ave 312474 max 312474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312474 Ave neighs/atom = 78.1185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48507.3818766253 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0