# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000025868416*${_u_distance} variable latticeconst_converted equal 2.851000025868416*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100002586842 Lattice spacing in x,y,z = 2.8510000 2.8510000 2.8510000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510000 28.510000 28.510000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.5016817912 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5016817912*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5016817912 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2526 -8504.2526 -8579.9999 -8579.9999 293.15 293.15 23173.502 23173.502 3491.3663 3491.3663 1000 -8423.7822 -8423.7822 -8499.3333 -8499.3333 292.39071 292.39071 23349.336 23349.336 2372.6206 2372.6206 Loop time of 29.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.890 ns/day, 8.304 hours/ns, 33.450 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.698 | 29.698 | 29.698 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 0.09 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.47 Other | | 0.03022 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8423.7822 -8423.7822 -8499.3333 -8499.3333 292.39071 292.39071 23349.336 23349.336 2372.6206 2372.6206 2000 -8424.9968 -8424.9968 -8501.2521 -8501.2521 295.11605 295.11605 23364.534 23364.534 1315.4631 1315.4631 Loop time of 31.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.841 hours/ns, 31.419 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.648 | 31.648 | 31.648 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.45 Other | | 0.01109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190.0 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8424.9968 -8424.9968 -8501.2521 -8501.2521 295.11605 295.11605 23364.534 23364.534 1315.4631 1315.4631 3000 -8425.7429 -8425.7429 -8498.8919 -8498.8919 283.09387 283.09387 23386.394 23386.394 -347.65383 -347.65383 Loop time of 29.9401 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.400 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.823 | 29.823 | 29.823 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 0.08 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.081596 | 0.081596 | 0.081596 | 0.0 | 0.27 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252.0 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8425.7429 -8425.7429 -8498.8919 -8498.8919 283.09387 283.09387 23386.394 23386.394 -347.65383 -347.65383 4000 -8423.636 -8423.636 -8498.9259 -8498.9259 291.37955 291.37955 23414.696 23414.696 -2205.4309 -2205.4309 Loop time of 33.0668 on 1 procs for 1000 steps with 2000 atoms Performance: 2.613 ns/day, 9.185 hours/ns, 30.242 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.949 | 32.949 | 32.949 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 0.08 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.082323 | 0.082323 | 0.082323 | 0.0 | 0.25 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8423.636 -8423.636 -8498.9259 -8498.9259 291.37955 291.37955 23414.696 23414.696 -2205.4309 -2205.4309 5000 -8426.4994 -8426.4994 -8501.7284 -8501.7284 291.14404 291.14404 23414.247 23414.247 -2610.0434 -2610.0434 Loop time of 31.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.983 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.134 | 31.134 | 31.134 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.082375 | 0.082375 | 0.082375 | 0.0 | 0.26 Other | | 0.02462 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128154.0 ave 128154 max 128154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128154 Ave neighs/atom = 64.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.208832674934, Press = 250.683317607978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8426.4994 -8426.4994 -8501.7284 -8501.7284 291.14404 291.14404 23414.247 23414.247 -2610.0434 -2610.0434 6000 -8424.5931 -8424.5931 -8501.1552 -8501.1552 296.30323 296.30323 23392.169 23392.169 -804.63176 -804.63176 Loop time of 32.1331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.926 hours/ns, 31.121 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.999 | 31.999 | 31.999 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09776 | 0.09776 | 0.09776 | 0.0 | 0.30 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128140.0 ave 128140 max 128140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128140 Ave neighs/atom = 64.070000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.765869268167, Press = 9.33926033381664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8424.5931 -8424.5931 -8501.1552 -8501.1552 296.30323 296.30323 23392.169 23392.169 -804.63176 -804.63176 7000 -8425.1053 -8425.1053 -8500.5873 -8500.5873 292.12287 292.12287 23376.534 23376.534 313.44284 313.44284 Loop time of 29.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.899 ns/day, 8.278 hours/ns, 33.557 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.671 | 29.671 | 29.671 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03287 | 0.03287 | 0.03287 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.085447 | 0.085447 | 0.085447 | 0.0 | 0.29 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.710096573804, Press = 11.7655350725766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8425.1053 -8425.1053 -8500.5873 -8500.5873 292.12287 292.12287 23376.534 23376.534 313.44284 313.44284 8000 -8424.5352 -8424.5352 -8499.6458 -8499.6458 290.68582 290.68582 23368.608 23368.608 1096.8196 1096.8196 Loop time of 30.2858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.019 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.142 | 30.142 | 30.142 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.35 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218.0 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.699871490887, Press = 14.9471755647087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8424.5352 -8424.5352 -8499.6458 -8499.6458 290.68582 290.68582 23368.608 23368.608 1096.8196 1096.8196 9000 -8423.4984 -8423.4984 -8501.912 -8501.912 303.46872 303.46872 23381.187 23381.187 76.239074 76.239074 Loop time of 32.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.175 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.935 | 31.935 | 31.935 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.08 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.435957727108, Press = 9.61915743753228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8423.4984 -8423.4984 -8501.912 -8501.912 303.46872 303.46872 23381.187 23381.187 76.239074 76.239074 10000 -8420.8927 -8420.8927 -8496.3161 -8496.3161 291.89616 291.89616 23391.92 23391.92 -141.51104 -141.51104 Loop time of 32.31 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.975 hours/ns, 30.950 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128164.0 ave 128164 max 128164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128164 Ave neighs/atom = 64.082000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.52129816755, Press = 8.81715474635109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8420.8927 -8420.8927 -8496.3161 -8496.3161 291.89616 291.89616 23391.92 23391.92 -141.51104 -141.51104 11000 -8425.0551 -8425.0551 -8501.7877 -8501.7877 296.96323 296.96323 23392.12 23392.12 -862.95386 -862.95386 Loop time of 32.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.194 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.924 | 31.924 | 31.924 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 0.12 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.086395 | 0.086395 | 0.086395 | 0.0 | 0.27 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240.0 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.120000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.005350744225, Press = 5.37586211521628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8425.0551 -8425.0551 -8501.7877 -8501.7877 296.96323 296.96323 23392.12 23392.12 -862.95386 -862.95386 12000 -8423.7519 -8423.7519 -8498.6213 -8498.6213 289.75225 289.75225 23407.257 23407.257 -1652.249 -1652.249 Loop time of 29.1586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.295 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.037 | 29.037 | 29.037 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085816 | 0.085816 | 0.085816 | 0.0 | 0.29 Other | | 0.0104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.978355258373, Press = 4.90239113424777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8423.7519 -8423.7519 -8498.6213 -8498.6213 289.75225 289.75225 23407.257 23407.257 -1652.249 -1652.249 13000 -8425.9918 -8425.9918 -8500.4889 -8500.4889 288.31127 288.31127 23417.415 23417.415 -2691.8417 -2691.8417 Loop time of 26.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.231 ns/day, 7.427 hours/ns, 37.401 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.617 | 26.617 | 26.617 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.085395 | 0.085395 | 0.085395 | 0.0 | 0.32 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.909650263559, Press = 2.04600830348743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.9918 -8425.9918 -8500.4889 -8500.4889 288.31127 288.31127 23417.415 23417.415 -2691.8417 -2691.8417 14000 -8425.0933 -8425.0933 -8500.333 -8500.333 291.1854 291.1854 23409.859 23409.859 -2105.3014 -2105.3014 Loop time of 28.5001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.032 ns/day, 7.917 hours/ns, 35.088 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.357 | 28.357 | 28.357 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.38 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128162.0 ave 128162 max 128162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128162 Ave neighs/atom = 64.081000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.963257054496, Press = -2.28701994130168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.0933 -8425.0933 -8500.333 -8500.333 291.1854 291.1854 23409.859 23409.859 -2105.3014 -2105.3014 15000 -8425.1062 -8425.1062 -8502.0541 -8502.0541 297.7962 297.7962 23390.011 23390.011 -777.62621 -777.62621 Loop time of 28.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 3.035 ns/day, 7.907 hours/ns, 35.129 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.345 | 28.345 | 28.345 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085471 | 0.085471 | 0.085471 | 0.0 | 0.30 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182.0 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878032279414, Press = -3.76842984678691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8425.1062 -8425.1062 -8502.0541 -8502.0541 297.7962 297.7962 23390.011 23390.011 -777.62621 -777.62621 16000 -8426.3016 -8426.3016 -8502.3671 -8502.3671 294.38113 294.38113 23369.352 23369.352 626.61623 626.61623 Loop time of 28.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.355 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.143 | 28.143 | 28.143 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045841 | 0.045841 | 0.045841 | 0.0 | 0.16 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085794 | 0.085794 | 0.085794 | 0.0 | 0.30 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176.0 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921334134496, Press = -1.25171791977699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8426.3016 -8426.3016 -8502.3671 -8502.3671 294.38113 294.38113 23369.352 23369.352 626.61623 626.61623 17000 -8421.4918 -8421.4918 -8499.174 -8499.174 300.63822 300.63822 23369.58 23369.58 1172.1775 1172.1775 Loop time of 27.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.065 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.582 | 27.582 | 27.582 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.40 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.097379187712, Press = 1.46874703673152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8421.4918 -8421.4918 -8499.174 -8499.174 300.63822 300.63822 23369.58 23369.58 1172.1775 1172.1775 18000 -8426.9504 -8426.9504 -8501.9562 -8501.9562 290.28025 290.28025 23360.143 23360.143 1226.5754 1226.5754 Loop time of 28.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.687 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.688 | 28.688 | 28.688 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025408 | 0.025408 | 0.025408 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.086004 | 0.086004 | 0.086004 | 0.0 | 0.30 Other | | 0.03028 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.147836377934, Press = 1.93806770782065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8426.9504 -8426.9504 -8501.9562 -8501.9562 290.28025 290.28025 23360.143 23360.143 1226.5754 1226.5754 19000 -8425.9731 -8425.9731 -8501.4794 -8501.4794 292.21734 292.21734 23362.569 23362.569 1255.6377 1255.6377 Loop time of 27.6492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.125 ns/day, 7.680 hours/ns, 36.167 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.508 | 27.508 | 27.508 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.38 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128184.0 ave 128184 max 128184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128184 Ave neighs/atom = 64.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.103298163859, Press = 3.34114880556146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8425.9731 -8425.9731 -8501.4794 -8501.4794 292.21734 292.21734 23362.569 23362.569 1255.6377 1255.6377 20000 -8424.7135 -8424.7135 -8501.0255 -8501.0255 295.33544 295.33544 23359.169 23359.169 1577.6231 1577.6231 Loop time of 27.5211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.336 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.4 | 27.4 | 27.4 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.085631 | 0.085631 | 0.085631 | 0.0 | 0.31 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931588741975, Press = 6.69455740709095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8424.7135 -8424.7135 -8501.0255 -8501.0255 295.33544 295.33544 23359.169 23359.169 1577.6231 1577.6231 21000 -8423.9344 -8423.9344 -8499.3921 -8499.3921 292.02899 292.02899 23368.288 23368.288 1118.8103 1118.8103 Loop time of 29.0922 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.081 hours/ns, 34.374 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.95 | 28.95 | 28.95 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.09 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.36 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852097457828, Press = 8.81608198388774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8423.9344 -8423.9344 -8499.3921 -8499.3921 292.02899 292.02899 23368.288 23368.288 1118.8103 1118.8103 22000 -8426.6638 -8426.6638 -8499.9166 -8499.9166 283.49604 283.49604 23386.373 23386.373 -426.40287 -426.40287 Loop time of 28.3639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.046 ns/day, 7.879 hours/ns, 35.256 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.222 | 28.222 | 28.222 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.37 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128174.0 ave 128174 max 128174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128174 Ave neighs/atom = 64.087000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.763128325567, Press = 5.97996721295699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8426.6638 -8426.6638 -8499.9166 -8499.9166 283.49604 283.49604 23386.373 23386.373 -426.40287 -426.40287 23000 -8423.1226 -8423.1226 -8500.506 -8500.506 299.48167 299.48167 23396.114 23396.114 -1004.0985 -1004.0985 Loop time of 29.04 on 1 procs for 1000 steps with 2000 atoms Performance: 2.975 ns/day, 8.067 hours/ns, 34.435 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088029 | 0.088029 | 0.088029 | 0.0 | 0.30 Other | | 0.01205 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128184.0 ave 128184 max 128184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128184 Ave neighs/atom = 64.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.77385040195, Press = 3.42443583427677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8423.1226 -8423.1226 -8500.506 -8500.506 299.48167 299.48167 23396.114 23396.114 -1004.0985 -1004.0985 24000 -8426.0937 -8426.0937 -8501.5316 -8501.5316 291.95261 291.95261 23401.978 23401.978 -1658.3759 -1658.3759 Loop time of 28.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.032 ns/day, 7.915 hours/ns, 35.093 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.353 | 28.353 | 28.353 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.37 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196.0 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804291341425, Press = 1.63208176802653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8426.0937 -8426.0937 -8501.5316 -8501.5316 291.95261 291.95261 23401.978 23401.978 -1658.3759 -1658.3759 25000 -8422.4503 -8422.4503 -8499.7696 -8499.7696 299.23379 299.23379 23408.745 23408.745 -1788.7945 -1788.7945 Loop time of 28.9748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.513 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.814 | 28.814 | 28.814 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030657 | 0.030657 | 0.030657 | 0.0 | 0.11 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.37 Other | | 0.02379 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194.0 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97024052265, Press = 0.355897561654468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8422.4503 -8422.4503 -8499.7696 -8499.7696 299.23379 299.23379 23408.745 23408.745 -1788.7945 -1788.7945 26000 -8424.9431 -8424.9431 -8500.5683 -8500.5683 292.6771 292.6771 23411.407 23411.407 -2114.3037 -2114.3037 Loop time of 27.4678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.406 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.323 | 27.323 | 27.323 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 0.09 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.40 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.016282438857, Press = -1.25399209574321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8424.9431 -8424.9431 -8500.5683 -8500.5683 292.6771 292.6771 23411.407 23411.407 -2114.3037 -2114.3037 27000 -8423.5992 -8423.5992 -8499.911 -8499.911 295.33438 295.33438 23392.301 23392.301 -589.7397 -589.7397 Loop time of 27.6427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.679 hours/ns, 36.176 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.521 | 27.521 | 27.521 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.085912 | 0.085912 | 0.085912 | 0.0 | 0.31 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154972257502, Press = -1.73745503904376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8423.5992 -8423.5992 -8499.911 -8499.911 295.33438 295.33438 23392.301 23392.301 -589.7397 -589.7397 28000 -8424.132 -8424.132 -8499.7593 -8499.7593 292.6855 292.6855 23381.787 23381.787 114.19658 114.19658 Loop time of 28.9402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.039 hours/ns, 34.554 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.795 | 28.795 | 28.795 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025225 | 0.025225 | 0.025225 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086505 | 0.086505 | 0.086505 | 0.0 | 0.30 Other | | 0.03384 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128160.0 ave 128160 max 128160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128160 Ave neighs/atom = 64.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168619048974, Press = -0.340882645084477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8424.132 -8424.132 -8499.7593 -8499.7593 292.6855 292.6855 23381.787 23381.787 114.19658 114.19658 29000 -8427.1817 -8427.1817 -8501.6123 -8501.6123 288.05412 288.05412 23382.098 23382.098 -303.37649 -303.37649 Loop time of 27.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.136 ns/day, 7.654 hours/ns, 36.293 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.426 | 27.426 | 27.426 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.091613 | 0.091613 | 0.091613 | 0.0 | 0.33 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.137233163572, Press = 0.694454588646023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8427.1817 -8427.1817 -8501.6123 -8501.6123 288.05412 288.05412 23382.098 23382.098 -303.37649 -303.37649 30000 -8424.4589 -8424.4589 -8500.4356 -8500.4356 294.03739 294.03739 23387.512 23387.512 -351.48166 -351.48166 Loop time of 27.1961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.554 hours/ns, 36.770 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.061 | 27.061 | 27.061 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.098957 | 0.098957 | 0.098957 | 0.0 | 0.36 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194.0 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.151104383755, Press = 0.630895374685909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8424.4589 -8424.4589 -8500.4356 -8500.4356 294.03739 294.03739 23387.512 23387.512 -351.48166 -351.48166 31000 -8426.1539 -8426.1539 -8501.4918 -8501.4918 291.56538 291.56538 23385.271 23385.271 -498.49541 -498.49541 Loop time of 27.9037 on 1 procs for 1000 steps with 2000 atoms Performance: 3.096 ns/day, 7.751 hours/ns, 35.838 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.781 | 27.781 | 27.781 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.085649 | 0.085649 | 0.085649 | 0.0 | 0.31 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23381.386118503 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0