# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.427 -13288.427 -13439.96 -13439.96 293.15 293.15 66430.07 66430.07 2436.4703 2436.4703 1000 -13113.192 -13113.192 -13270.604 -13270.604 304.523 304.523 68075.979 68075.979 -529.2349 -529.2349 Loop time of 55.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.193 | 55.193 | 55.193 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.07 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 0.37 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13113.192 -13113.192 -13270.604 -13270.604 304.523 304.523 68075.979 68075.979 -529.2349 -529.2349 2000 -13131.586 -13131.586 -13279.793 -13279.793 286.71794 286.71794 67880.319 67880.319 440.10369 440.10369 Loop time of 55.8266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.507 hours/ns, 17.913 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.573 | 55.573 | 55.573 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.07 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.35 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320364.0 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13131.586 -13131.586 -13279.793 -13279.793 286.71794 286.71794 67880.319 67880.319 440.10369 440.10369 3000 -13122.275 -13122.275 -13273.867 -13273.867 293.26559 293.26559 67965.614 67965.614 183.13484 183.13484 Loop time of 55.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.524 hours/ns, 17.893 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.649 | 55.649 | 55.649 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.07 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.32 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704.0 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13122.275 -13122.275 -13273.867 -13273.867 293.26559 293.26559 67965.614 67965.614 183.13484 183.13484 4000 -13128.51 -13128.51 -13279.751 -13279.751 292.58659 292.58659 67966.177 67966.177 -355.41605 -355.41605 Loop time of 53.6643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.39 | 53.39 | 53.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 0.07 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.21686 | 0.21686 | 0.21686 | 0.0 | 0.40 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320584.0 ave 320584 max 320584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320584 Ave neighs/atom = 80.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13128.51 -13128.51 -13279.751 -13279.751 292.58659 292.58659 67966.177 67966.177 -355.41605 -355.41605 5000 -13121.869 -13121.869 -13275.254 -13275.254 296.73286 296.73286 67913.985 67913.985 548.89914 548.89914 Loop time of 54.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.84 | 53.84 | 53.84 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.30 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320632.0 ave 320632 max 320632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320632 Ave neighs/atom = 80.158000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.490769778634, Press = -53.4513878201418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.869 -13121.869 -13275.254 -13275.254 296.73286 296.73286 67913.985 67913.985 548.89914 548.89914 6000 -13129.11 -13129.11 -13280.743 -13280.743 293.34458 293.34458 68035.678 68035.678 -1075.2763 -1075.2763 Loop time of 53.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.809 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.861 | 52.861 | 52.861 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2481 | 0.2481 | 0.2481 | 0.0 | 0.47 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320734.0 ave 320734 max 320734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320734 Ave neighs/atom = 80.183500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.205275287043, Press = -16.2971526518781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.11 -13129.11 -13280.743 -13280.743 293.34458 293.34458 68035.678 68035.678 -1075.2763 -1075.2763 7000 -13123.337 -13123.337 -13277.267 -13277.267 297.78709 297.78709 67915.698 67915.698 363.17747 363.17747 Loop time of 57.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.976 hours/ns, 17.387 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.159 | 57.159 | 57.159 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078677 | 0.078677 | 0.078677 | 0.0 | 0.14 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 0.45 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320272.0 ave 320272 max 320272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320272 Ave neighs/atom = 80.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355364037958, Press = 18.3823783431194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13123.337 -13123.337 -13277.267 -13277.267 297.78709 297.78709 67915.698 67915.698 363.17747 363.17747 8000 -13127.315 -13127.315 -13279.604 -13279.604 294.61441 294.61441 67941.923 67941.923 -131.47984 -131.47984 Loop time of 56.6128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.347 | 56.347 | 56.347 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058568 | 0.058568 | 0.058568 | 0.0 | 0.10 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.18782 | 0.18782 | 0.18782 | 0.0 | 0.33 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320766.0 ave 320766 max 320766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320766 Ave neighs/atom = 80.191500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160897622561, Press = -12.342452899284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13127.315 -13127.315 -13279.604 -13279.604 294.61441 294.61441 67941.923 67941.923 -131.47984 -131.47984 9000 -13122.884 -13122.884 -13276.073 -13276.073 296.35393 296.35393 67980.24 67980.24 -146.86915 -146.86915 Loop time of 53.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.28 | 53.28 | 53.28 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22034 | 0.22034 | 0.22034 | 0.0 | 0.41 Other | | 0.03452 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320536.0 ave 320536 max 320536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320536 Ave neighs/atom = 80.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.390240275813, Press = 5.39661549576765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13122.884 -13122.884 -13276.073 -13276.073 296.35393 296.35393 67980.24 67980.24 -146.86915 -146.86915 10000 -13124.59 -13124.59 -13278.178 -13278.178 297.12632 297.12632 67902.57 67902.57 420.92366 420.92366 Loop time of 56.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.570 hours/ns, 17.841 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.755 | 55.755 | 55.755 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.07 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.43 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320654.0 ave 320654 max 320654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320654 Ave neighs/atom = 80.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.279591920935, Press = -2.44625552091757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13124.59 -13124.59 -13278.178 -13278.178 297.12632 297.12632 67902.57 67902.57 420.92366 420.92366 11000 -13124.597 -13124.597 -13276.963 -13276.963 294.76276 294.76276 68025.286 68025.286 -704.64958 -704.64958 Loop time of 56.9738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.826 hours/ns, 17.552 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.658 | 56.658 | 56.658 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088543 | 0.088543 | 0.088543 | 0.0 | 0.16 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.36 Other | | 0.01963 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320606.0 ave 320606 max 320606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320606 Ave neighs/atom = 80.151500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.386903057168, Press = 0.932748174908054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13124.597 -13124.597 -13276.963 -13276.963 294.76276 294.76276 68025.286 68025.286 -704.64958 -704.64958 12000 -13126.132 -13126.132 -13275.048 -13275.048 288.08786 288.08786 67846.472 67846.472 1163.8015 1163.8015 Loop time of 56.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.743 hours/ns, 17.645 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.43 | 56.43 | 56.43 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037996 | 0.037996 | 0.037996 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 0.33 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320448.0 ave 320448 max 320448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320448 Ave neighs/atom = 80.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.316885407219, Press = 1.74119992427504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13126.132 -13126.132 -13275.048 -13275.048 288.08786 288.08786 67846.472 67846.472 1163.8015 1163.8015 13000 -13124.8 -13124.8 -13276.648 -13276.648 293.75992 293.75992 68057.212 68057.212 -959.53669 -959.53669 Loop time of 56.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.701 hours/ns, 17.692 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.259 | 56.259 | 56.259 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04327 | 0.04327 | 0.04327 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.35 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320912.0 ave 320912 max 320912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320912 Ave neighs/atom = 80.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.321429263911, Press = -2.84857699389669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13124.8 -13124.8 -13276.648 -13276.648 293.75992 293.75992 68057.212 68057.212 -959.53669 -959.53669 14000 -13125.987 -13125.987 -13277.77 -13277.77 293.63521 293.63521 67835.29 67835.29 1091.994 1091.994 Loop time of 54.681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.189 hours/ns, 18.288 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.395 | 54.395 | 54.395 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.42 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320272.0 ave 320272 max 320272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320272 Ave neighs/atom = 80.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.105954951575, Press = 3.73735281766721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13125.987 -13125.987 -13277.77 -13277.77 293.63521 293.63521 67835.29 67835.29 1091.994 1091.994 15000 -13125.218 -13125.218 -13276.308 -13276.308 292.29313 292.29313 68002.846 68002.846 -421.80621 -421.80621 Loop time of 55.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.400 hours/ns, 18.038 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.075 | 55.075 | 55.075 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 0.52 Other | | 0.04016 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320970.0 ave 320970 max 320970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320970 Ave neighs/atom = 80.242500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.145543835445, Press = -2.74005871944566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13125.218 -13125.218 -13276.308 -13276.308 292.29313 292.29313 68002.846 68002.846 -421.80621 -421.80621 16000 -13125.212 -13125.212 -13278.078 -13278.078 295.73085 295.73085 67945.487 67945.487 79.57778 79.57778 Loop time of 55.3674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.380 hours/ns, 18.061 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.102 | 55.102 | 55.102 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.34 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320592.0 ave 320592 max 320592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320592 Ave neighs/atom = 80.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108209976665, Press = 1.75545077138191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13125.212 -13125.212 -13278.078 -13278.078 295.73085 295.73085 67945.487 67945.487 79.57778 79.57778 17000 -13126.083 -13126.083 -13274.797 -13274.797 287.69786 287.69786 67965.861 67965.861 27.893598 27.893598 Loop time of 55.722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.946 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.476 | 55.476 | 55.476 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.34 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320760.0 ave 320760 max 320760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320760 Ave neighs/atom = 80.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.170181567275, Press = -1.03750441608068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13126.083 -13126.083 -13274.797 -13274.797 287.69786 287.69786 67965.861 67965.861 27.893598 27.893598 18000 -13132.792 -13132.792 -13282.869 -13282.869 290.33467 290.33467 67900.43 67900.43 33.262728 33.262728 Loop time of 56.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.640 hours/ns, 17.761 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.017 | 56.017 | 56.017 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 0.10 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20784 | 0.20784 | 0.20784 | 0.0 | 0.37 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876.0 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.076217903521, Press = 2.00098677337565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13132.792 -13132.792 -13282.869 -13282.869 290.33467 290.33467 67900.43 67900.43 33.262728 33.262728 19000 -13124.045 -13124.045 -13277.615 -13277.615 297.09171 297.09171 67927.924 67927.924 288.99402 288.99402 Loop time of 54.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.070 hours/ns, 18.433 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.982 | 53.982 | 53.982 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059193 | 0.059193 | 0.059193 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1901 | 0.1901 | 0.1901 | 0.0 | 0.35 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320574.0 ave 320574 max 320574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320574 Ave neighs/atom = 80.143500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973093269515, Press = -4.63270293527554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13124.045 -13124.045 -13277.615 -13277.615 297.09171 297.09171 67927.924 67927.924 288.99402 288.99402 20000 -13130.43 -13130.43 -13278.69 -13278.69 286.81864 286.81864 68003.005 68003.005 -650.93192 -650.93192 Loop time of 53.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.930 hours/ns, 18.605 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.5 | 53.5 | 53.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.35 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320860.0 ave 320860 max 320860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320860 Ave neighs/atom = 80.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918215130879, Press = 3.10005257630031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13130.43 -13130.43 -13278.69 -13278.69 286.81864 286.81864 68003.005 68003.005 -650.93192 -650.93192 21000 -13122.171 -13122.171 -13277.119 -13277.119 299.75813 299.75813 67914.819 67914.819 481.29324 481.29324 Loop time of 56.379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.661 hours/ns, 17.737 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.022 | 56.022 | 56.022 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058513 | 0.058513 | 0.058513 | 0.0 | 0.10 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.27913 | 0.27913 | 0.27913 | 0.0 | 0.50 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320530.0 ave 320530 max 320530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320530 Ave neighs/atom = 80.132500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.900351638125, Press = -0.439625923555406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13122.171 -13122.171 -13277.119 -13277.119 299.75813 299.75813 67914.819 67914.819 481.29324 481.29324 22000 -13124.523 -13124.523 -13276.437 -13276.437 293.88831 293.88831 68033.048 68033.048 -665.54532 -665.54532 Loop time of 54.9843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.187 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.715 | 54.715 | 54.715 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059028 | 0.059028 | 0.059028 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.35 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752.0 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935552827082, Press = 0.176904109301698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13124.523 -13124.523 -13276.437 -13276.437 293.88831 293.88831 68033.048 68033.048 -665.54532 -665.54532 23000 -13126.799 -13126.799 -13276.93 -13276.93 290.43746 290.43746 67890.909 67890.909 696.50305 696.50305 Loop time of 55.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.342 hours/ns, 18.106 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.006 | 55.006 | 55.006 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03834 | 0.03834 | 0.03834 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.30 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320270.0 ave 320270 max 320270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320270 Ave neighs/atom = 80.067500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914737492863, Press = 0.834589597246345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13126.799 -13126.799 -13276.93 -13276.93 290.43746 290.43746 67890.909 67890.909 696.50305 696.50305 24000 -13122.557 -13122.557 -13273.003 -13273.003 291.04879 291.04879 68064.868 68064.868 -760.85278 -760.85278 Loop time of 53.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.879 hours/ns, 18.669 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.305 | 53.305 | 53.305 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.38 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320842.0 ave 320842 max 320842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320842 Ave neighs/atom = 80.210500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957320787498, Press = -1.63223347093774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13122.557 -13122.557 -13273.003 -13273.003 291.04879 291.04879 68064.868 68064.868 -760.85278 -760.85278 25000 -13125.855 -13125.855 -13278.589 -13278.589 295.47353 295.47353 67902.29 67902.29 443.74226 443.74226 Loop time of 54.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.186 hours/ns, 18.292 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.423 | 54.423 | 54.423 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.34 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320368.0 ave 320368 max 320368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320368 Ave neighs/atom = 80.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.960456844413, Press = 2.48492314533818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13125.855 -13125.855 -13278.589 -13278.589 295.47353 295.47353 67902.29 67902.29 443.74226 443.74226 26000 -13125.191 -13125.191 -13275.595 -13275.595 290.96701 290.96701 67980.642 67980.642 -93.15966 -93.15966 Loop time of 48.9218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.589 hours/ns, 20.441 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.67 | 48.67 | 48.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.19384 | 0.19384 | 0.19384 | 0.0 | 0.40 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752.0 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895923600767, Press = -1.10521202311931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13125.191 -13125.191 -13275.595 -13275.595 290.96701 290.96701 67980.642 67980.642 -93.15966 -93.15966 27000 -13129.373 -13129.373 -13277.001 -13277.001 285.59597 285.59597 67933.237 67933.237 188.15833 188.15833 Loop time of 50.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.921 hours/ns, 19.953 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.868 | 49.868 | 49.868 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 0.38 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704.0 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882596297104, Press = 0.878027196561458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13129.373 -13129.373 -13277.001 -13277.001 285.59597 285.59597 67933.237 67933.237 188.15833 188.15833 28000 -13122.518 -13122.518 -13276.24 -13276.24 297.38518 297.38518 67917.999 67917.999 497.7572 497.7572 Loop time of 48.8893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.580 hours/ns, 20.454 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.649 | 48.649 | 48.649 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 0.08 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.18263 | 0.18263 | 0.18263 | 0.0 | 0.37 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320670.0 ave 320670 max 320670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320670 Ave neighs/atom = 80.167500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.892387526469, Press = -1.09356980469659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13122.518 -13122.518 -13276.24 -13276.24 297.38518 297.38518 67917.999 67917.999 497.7572 497.7572 29000 -13128.035 -13128.035 -13277.132 -13277.132 288.43759 288.43759 68034.392 68034.392 -858.37103 -858.37103 Loop time of 48.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.607 hours/ns, 20.414 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.762 | 48.762 | 48.762 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.08 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.34 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320728.0 ave 320728 max 320728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320728 Ave neighs/atom = 80.182000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.94834591879, Press = 0.589328106560096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13128.035 -13128.035 -13277.132 -13277.132 288.43759 288.43759 68034.392 68034.392 -858.37103 -858.37103 30000 -13121.712 -13121.712 -13274.338 -13274.338 295.26426 295.26426 67898.342 67898.342 755.23898 755.23898 Loop time of 49.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.853 hours/ns, 20.051 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.647 | 49.647 | 49.647 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.34 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320322.0 ave 320322 max 320322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320322 Ave neighs/atom = 80.080500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.005972244282, Press = 0.840943548088734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13121.712 -13121.712 -13274.338 -13274.338 295.26426 295.26426 67898.342 67898.342 755.23898 755.23898 31000 -13128.706 -13128.706 -13277.241 -13277.241 287.35142 287.35142 68007.247 68007.247 -616.74501 -616.74501 Loop time of 51.4016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.278 hours/ns, 19.455 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.15 | 51.15 | 51.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058889 | 0.058889 | 0.058889 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.33 Other | | 0.0248 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320922.0 ave 320922 max 320922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320922 Ave neighs/atom = 80.230500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.019978160968, Press = -0.651388519629244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13128.706 -13128.706 -13277.241 -13277.241 287.35142 287.35142 68007.247 68007.247 -616.74501 -616.74501 32000 -13126.924 -13126.924 -13278.605 -13278.605 293.43765 293.43765 67919.571 67919.571 259.10439 259.10439 Loop time of 50.7338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.711 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.501 | 50.501 | 50.501 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17546 | 0.17546 | 0.17546 | 0.0 | 0.35 Other | | 0.01913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320342.0 ave 320342 max 320342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320342 Ave neighs/atom = 80.085500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.048285502578, Press = 1.25391215003456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13126.924 -13126.924 -13278.605 -13278.605 293.43765 293.43765 67919.571 67919.571 259.10439 259.10439 33000 -13125.5 -13125.5 -13276.565 -13276.565 292.24611 292.24611 67938.432 67938.432 161.39231 161.39231 Loop time of 50.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.950 hours/ns, 19.913 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.955 | 49.955 | 49.955 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038128 | 0.038128 | 0.038128 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.20651 | 0.20651 | 0.20651 | 0.0 | 0.41 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320678.0 ave 320678 max 320678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320678 Ave neighs/atom = 80.169500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67951.9056682737 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0