# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657325506211*${_u_distance} variable latticeconst_converted equal 2.863657325506211*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365732550621 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_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 23483.5171943885 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*1*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5171943885*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5171943885 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 -8504.2527 -8504.2527 -8580 -8580 293.15 293.15 23483.517 23483.517 3445.2596 3445.2596 1000 -8425.0239 -8425.0239 -8497.9604 -8497.9604 282.27172 282.27172 23692.277 23692.277 2408.0405 2408.0405 Loop time of 29.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.884 ns/day, 8.321 hours/ns, 33.382 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 | 29.832 | 29.832 | 29.832 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026342 | 0.026342 | 0.026342 | 0.0 | 0.09 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.086146 | 0.086146 | 0.086146 | 0.0 | 0.29 Other | | 0.01164 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.0239 -8425.0239 -8497.9604 -8497.9604 282.27172 282.27172 23692.277 23692.277 2408.0405 2408.0405 2000 -8425.4004 -8425.4004 -8500.2416 -8500.2416 289.64312 289.64312 23725.037 23725.037 -178.52369 -178.52369 Loop time of 31.3888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.719 hours/ns, 31.858 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.255 | 31.255 | 31.255 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 0.09 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.094518 | 0.094518 | 0.094518 | 0.0 | 0.30 Other | | 0.01224 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.4004 -8425.4004 -8500.2416 -8500.2416 289.64312 289.64312 23725.037 23725.037 -178.52369 -178.52369 3000 -8426.809 -8426.809 -8497.7632 -8497.7632 274.60014 274.60014 23739.586 23739.586 -1024.946 -1024.946 Loop time of 33.6892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.683 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.504 | 33.504 | 33.504 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06666 | 0.06666 | 0.06666 | 0.0 | 0.20 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.32 Other | | 0.01158 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078.0 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8426.809 -8426.809 -8497.7632 -8497.7632 274.60014 274.60014 23739.586 23739.586 -1024.946 -1024.946 4000 -8424.0945 -8424.0945 -8502.4446 -8502.4446 303.2227 303.2227 23759.323 23759.323 -2785.9023 -2785.9023 Loop time of 34.2501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.514 hours/ns, 29.197 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.122 | 34.122 | 34.122 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 0.08 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.088443 | 0.088443 | 0.088443 | 0.0 | 0.26 Other | | 0.01202 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.0945 -8424.0945 -8502.4446 -8502.4446 303.2227 303.2227 23759.323 23759.323 -2785.9023 -2785.9023 5000 -8427.0408 -8427.0408 -8501.1089 -8501.1089 286.65155 286.65155 23754.254 23754.254 -2415.6535 -2415.6535 Loop time of 32.4164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.005 hours/ns, 30.849 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.271 | 32.271 | 32.271 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 0.08 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.10719 | 0.10719 | 0.10719 | 0.0 | 0.33 Other | | 0.01154 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.418487576306, Press = -145.778826933095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.0408 -8427.0408 -8501.1089 -8501.1089 286.65155 286.65155 23754.254 23754.254 -2415.6535 -2415.6535 6000 -8425.4554 -8425.4554 -8501.9076 -8501.9076 295.87769 295.87769 23740.732 23740.732 -1536.6454 -1536.6454 Loop time of 33.1317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.183 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.994 | 32.994 | 32.994 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.092544 | 0.092544 | 0.092544 | 0.0 | 0.28 Other | | 0.01646 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.012596898439, Press = -19.8350405036559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.4554 -8425.4554 -8501.9076 -8501.9076 295.87769 295.87769 23740.732 23740.732 -1536.6454 -1536.6454 7000 -8422.8871 -8422.8871 -8498.947 -8498.947 294.35961 294.35961 23721.445 23721.445 286.40608 286.40608 Loop time of 32.7591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.526 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.57 | 32.57 | 32.57 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.46 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82059838535, Press = -14.6603800121841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8422.8871 -8422.8871 -8498.947 -8498.947 294.35961 294.35961 23721.445 23721.445 286.40608 286.40608 8000 -8426.7697 -8426.7697 -8502.4697 -8502.4697 292.96668 292.96668 23701.019 23701.019 1239.6316 1239.6316 Loop time of 34.2199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.525 ns/day, 9.506 hours/ns, 29.223 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.051 | 34.051 | 34.051 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066516 | 0.066516 | 0.066516 | 0.0 | 0.19 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090898 | 0.090898 | 0.090898 | 0.0 | 0.27 Other | | 0.01162 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160490454487, Press = -13.1959297572682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8426.7697 -8426.7697 -8502.4697 -8502.4697 292.96668 292.96668 23701.019 23701.019 1239.6316 1239.6316 9000 -8423.0508 -8423.0508 -8501.886 -8501.886 305.10066 305.10066 23672.344 23672.344 3499.3852 3499.3852 Loop time of 34.3189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.533 hours/ns, 29.138 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.184 | 34.184 | 34.184 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.095362 | 0.095362 | 0.095362 | 0.0 | 0.28 Other | | 0.01177 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.542756768489, Press = -3.9218893187973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8423.0508 -8423.0508 -8501.886 -8501.886 305.10066 305.10066 23672.344 23672.344 3499.3852 3499.3852 10000 -8426.722 -8426.722 -8501.6684 -8501.6684 290.05008 290.05008 23682.886 23682.886 2587.1381 2587.1381 Loop time of 34.7347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.649 hours/ns, 28.790 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.585 | 34.585 | 34.585 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 0.08 Output | 0.020068 | 0.020068 | 0.020068 | 0.0 | 0.06 Modify | 0.091123 | 0.091123 | 0.091123 | 0.0 | 0.26 Other | | 0.01199 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044.0 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.817224688013, Press = 7.52927974709841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8426.722 -8426.722 -8501.6684 -8501.6684 290.05008 290.05008 23682.886 23682.886 2587.1381 2587.1381 11000 -8422.0396 -8422.0396 -8499.8211 -8499.8211 301.02269 301.02269 23710.976 23710.976 1133.9934 1133.9934 Loop time of 33.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.350 hours/ns, 29.710 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.51 | 33.51 | 33.51 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090408 | 0.090408 | 0.090408 | 0.0 | 0.27 Other | | 0.03152 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056.0 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.03023986407, Press = 6.74982818543965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8422.0396 -8422.0396 -8499.8211 -8499.8211 301.02269 301.02269 23710.976 23710.976 1133.9934 1133.9934 12000 -8426.1699 -8426.1699 -8500.451 -8500.451 287.47565 287.47565 23722.217 23722.217 -91.624172 -91.624172 Loop time of 33.3709 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.966 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.222 | 33.222 | 33.222 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 0.08 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.33 Other | | 0.01157 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128080.0 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.040000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.131445754203, Press = 9.46603412876667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8426.1699 -8426.1699 -8500.451 -8500.451 287.47565 287.47565 23722.217 23722.217 -91.624172 -91.624172 13000 -8420.6681 -8420.6681 -8499.5671 -8499.5671 305.34744 305.34744 23732.81 23732.81 -289.45182 -289.45182 Loop time of 33.7016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.564 ns/day, 9.362 hours/ns, 29.672 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.571 | 33.571 | 33.571 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092117 | 0.092117 | 0.092117 | 0.0 | 0.27 Other | | 0.01161 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.27003707658, Press = 6.89801631561077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8420.6681 -8420.6681 -8499.5671 -8499.5671 305.34744 305.34744 23732.81 23732.81 -289.45182 -289.45182 14000 -8425.9226 -8425.9226 -8500.2041 -8500.2041 287.47684 287.47684 23738.865 23738.865 -1016.3577 -1016.3577 Loop time of 33.8287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.677 | 33.677 | 33.677 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026658 | 0.026658 | 0.026658 | 0.0 | 0.08 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.34 Other | | 0.01183 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.254518330054, Press = 4.68665646460171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.9226 -8425.9226 -8500.2041 -8500.2041 287.47684 287.47684 23738.865 23738.865 -1016.3577 -1016.3577 15000 -8425.7644 -8425.7644 -8501.3179 -8501.3179 292.3997 292.3997 23754.341 23754.341 -2301.0504 -2301.0504 Loop time of 35.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.451 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.02 | 35.02 | 35.02 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026329 | 0.026329 | 0.026329 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091077 | 0.091077 | 0.091077 | 0.0 | 0.26 Other | | 0.01145 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.191448718549, Press = 1.42799418631804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8425.7644 -8425.7644 -8501.3179 -8501.3179 292.3997 292.3997 23754.341 23754.341 -2301.0504 -2301.0504 16000 -8428.5517 -8428.5517 -8502.4116 -8502.4116 285.84528 285.84528 23742.459 23742.459 -1819.1267 -1819.1267 Loop time of 34.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.691 hours/ns, 28.665 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.737 | 34.737 | 34.737 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.32 Other | | 0.01151 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.886312511941, Press = -1.82622593367705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8428.5517 -8428.5517 -8502.4116 -8502.4116 285.84528 285.84528 23742.459 23742.459 -1819.1267 -1819.1267 17000 -8425.9913 -8425.9913 -8502.8931 -8502.8931 297.61781 297.61781 23732.039 23732.039 -999.21304 -999.21304 Loop time of 32.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.339 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.833 | 32.833 | 32.833 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.090242 | 0.090242 | 0.090242 | 0.0 | 0.27 Other | | 0.01148 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.840081847856, Press = -2.23216982670658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8425.9913 -8425.9913 -8502.8931 -8502.8931 297.61781 297.61781 23732.039 23732.039 -999.21304 -999.21304 18000 -8428.7138 -8428.7138 -8504.127 -8504.127 291.85689 291.85689 23705.057 23705.057 624.44246 624.44246 Loop time of 32.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.911 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.223 | 32.223 | 32.223 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.090076 | 0.090076 | 0.090076 | 0.0 | 0.28 Other | | 0.01157 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.670792784006, Press = -2.59894053506227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8428.7138 -8428.7138 -8504.127 -8504.127 291.85689 291.85689 23705.057 23705.057 624.44246 624.44246 19000 -8424.9051 -8424.9051 -8501.6778 -8501.6778 297.11832 297.11832 23663.843 23663.843 4101.3864 4101.3864 Loop time of 34.8955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.693 hours/ns, 28.657 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.746 | 34.746 | 34.746 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.32 Other | | 0.01159 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.595989056808, Press = -2.76891193747494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8424.9051 -8424.9051 -8501.6778 -8501.6778 297.11832 297.11832 23663.843 23663.843 4101.3864 4101.3864 20000 -8425.0755 -8425.0755 -8501.5142 -8501.5142 295.82561 295.82561 23690.577 23690.577 2244.6165 2244.6165 Loop time of 34.0956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.471 hours/ns, 29.329 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.947 | 33.947 | 33.947 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.32 Other | | 0.01155 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070.0 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.430533761634, Press = 2.35276971409664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8425.0755 -8425.0755 -8501.5142 -8501.5142 295.82561 295.82561 23690.577 23690.577 2244.6165 2244.6165 21000 -8423.7617 -8423.7617 -8501.1245 -8501.1245 299.40181 299.40181 23708.752 23708.752 1130.5187 1130.5187 Loop time of 32.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.897 hours/ns, 31.221 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.897 | 31.897 | 31.897 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027153 | 0.027153 | 0.027153 | 0.0 | 0.08 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.093748 | 0.093748 | 0.093748 | 0.0 | 0.29 Other | | 0.01173 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.338094347395, Press = 2.98306769952283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8423.7617 -8423.7617 -8501.1245 -8501.1245 299.40181 299.40181 23708.752 23708.752 1130.5187 1130.5187 22000 -8429.4523 -8429.4523 -8502.9404 -8502.9404 284.40664 284.40664 23712.05 23712.05 295.16599 295.16599 Loop time of 34.6412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.867 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.491 | 34.491 | 34.491 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027142 | 0.027142 | 0.027142 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.32 Other | | 0.01181 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.280083474826, Press = 3.8314314923024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8429.4523 -8429.4523 -8502.9404 -8502.9404 284.40664 284.40664 23712.05 23712.05 295.16599 295.16599 23000 -8424.6512 -8424.6512 -8500.9636 -8500.9636 295.33695 295.33695 23746.089 23746.089 -1694.996 -1694.996 Loop time of 33.0791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.189 hours/ns, 30.231 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.942 | 32.942 | 32.942 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 0.11 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.090552 | 0.090552 | 0.090552 | 0.0 | 0.27 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060.0 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.030000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.166120046923, Press = 3.58956491862299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8424.6512 -8424.6512 -8500.9636 -8500.9636 295.33695 295.33695 23746.089 23746.089 -1694.996 -1694.996 24000 -8427.9994 -8427.9994 -8502.5663 -8502.5663 288.5817 288.5817 23776.266 23776.266 -4057.1608 -4057.1608 Loop time of 32.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.638 ns/day, 9.098 hours/ns, 30.531 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.621 | 32.621 | 32.621 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028793 | 0.028793 | 0.028793 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091888 | 0.091888 | 0.091888 | 0.0 | 0.28 Other | | 0.01175 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.091357998909, Press = 2.54953274186495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8427.9994 -8427.9994 -8502.5663 -8502.5663 288.5817 288.5817 23776.266 23776.266 -4057.1608 -4057.1608 25000 -8424.3238 -8424.3238 -8499.5885 -8499.5885 291.28215 291.28215 23761.376 23761.376 -2576.7877 -2576.7877 Loop time of 33.727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.650 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.558 | 33.558 | 33.558 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 0.08 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.33 Other | | 0.03155 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089808690929, Press = 0.451338360660316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8424.3238 -8424.3238 -8499.5885 -8499.5885 291.28215 291.28215 23761.376 23761.376 -2576.7877 -2576.7877 26000 -8426.4301 -8426.4301 -8502.1886 -8502.1886 293.19342 293.19342 23728.644 23728.644 -647.14186 -647.14186 Loop time of 34.9873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.469 ns/day, 9.719 hours/ns, 28.582 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.819 | 34.819 | 34.819 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066572 | 0.066572 | 0.066572 | 0.0 | 0.19 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090125 | 0.090125 | 0.090125 | 0.0 | 0.26 Other | | 0.01155 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.075475597471, Press = 0.283837930475217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8426.4301 -8426.4301 -8502.1886 -8502.1886 293.19342 293.19342 23728.644 23728.644 -647.14186 -647.14186 27000 -8421.5869 -8421.5869 -8498.5367 -8498.5367 297.80384 297.80384 23726.307 23726.307 304.64039 304.64039 Loop time of 34.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.981 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.08 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.090793 | 0.090793 | 0.090793 | 0.0 | 0.26 Other | | 0.01165 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.172271353692, Press = 0.409273458073091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8421.5869 -8421.5869 -8498.5367 -8498.5367 297.80384 297.80384 23726.307 23726.307 304.64039 304.64039 28000 -8424.7099 -8424.7099 -8502.1232 -8502.1232 299.59719 299.59719 23704.975 23704.975 1101.5318 1101.5318 Loop time of 33.3964 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.277 hours/ns, 29.943 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.267 | 33.267 | 33.267 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.090932 | 0.090932 | 0.090932 | 0.0 | 0.27 Other | | 0.01169 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23722.1299040951 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0