# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998885929584*${_u_distance} variable latticeconst_converted equal 2.850998885929584*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099888592958 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Fe Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 23173.4738848457 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4738848457*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4738848457 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.0811 -8479.0811 -8559.9963 -8559.9963 313.15 313.15 23173.474 23173.474 3729.5803 3729.5803 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2831 5902.2831 Loop time of 178.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.484 ns/day, 49.611 hours/ns, 5.599 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.99 | 177.99 | 177.99 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17958 | 0.17958 | 0.17958 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 0.22 Other | | 0.04322 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2831 5902.2831 2000 -8397.7599 -8397.7599 -8481.0419 -8481.0419 322.30993 322.30993 23520.717 23520.717 737.4339 737.4339 Loop time of 163.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.518 hours/ns, 6.103 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.44 | 163.44 | 163.44 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26634 | 0.26634 | 0.26634 | 0.0 | 0.16 Other | | 0.04244 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122920 ave 122920 max 122920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245840 ave 245840 max 245840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245840 Ave neighs/atom = 122.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8397.7599 -8397.7599 -8481.0419 -8481.0419 322.30993 322.30993 23520.717 23520.717 737.4339 737.4339 3000 -8403.1183 -8403.1183 -8482.7926 -8482.7926 308.34773 308.34773 23512.145 23512.145 1097.0438 1097.0438 Loop time of 162.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.530 ns/day, 45.255 hours/ns, 6.138 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.35 | 162.35 | 162.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36787 | 0.36787 | 0.36787 | 0.0 | 0.23 Other | | 0.08232 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122216 ave 122216 max 122216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244432 ave 244432 max 244432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244432 Ave neighs/atom = 122.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8403.1183 -8403.1183 -8482.7926 -8482.7926 308.34773 308.34773 23512.145 23512.145 1097.0438 1097.0438 4000 -8397.8828 -8397.8828 -8481.278 -8481.278 322.74768 322.74768 23535.841 23535.841 -342.62405 -342.62405 Loop time of 162.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.531 ns/day, 45.200 hours/ns, 6.145 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.37 | 162.37 | 162.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086176 | 0.086176 | 0.086176 | 0.0 | 0.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25638 | 0.25638 | 0.25638 | 0.0 | 0.16 Other | | 0.01224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122276 ave 122276 max 122276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244552 ave 244552 max 244552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244552 Ave neighs/atom = 122.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8397.8828 -8397.8828 -8481.278 -8481.278 322.74768 322.74768 23535.841 23535.841 -342.62405 -342.62405 5000 -8402.8253 -8402.8253 -8481.5752 -8481.5752 304.77011 304.77011 23512.471 23512.471 961.93167 961.93167 Loop time of 161.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.536 ns/day, 44.793 hours/ns, 6.201 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.92 | 160.92 | 160.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056508 | 0.056508 | 0.056508 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.17643 | 0.17643 | 0.17643 | 0.0 | 0.11 Other | | 0.1021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122206 ave 122206 max 122206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244412 ave 244412 max 244412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244412 Ave neighs/atom = 122.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.294987699973, Press = -838.292781186778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8402.8253 -8402.8253 -8481.5752 -8481.5752 304.77011 304.77011 23512.471 23512.471 961.93167 961.93167 6000 -8402.837 -8402.837 -8482.7057 -8482.7057 309.10041 309.10041 23511.823 23511.823 962.92128 962.92128 Loop time of 153.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.726 hours/ns, 6.501 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.25 | 153.25 | 153.25 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38035 | 0.38035 | 0.38035 | 0.0 | 0.25 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4161 ave 4161 max 4161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122363 ave 122363 max 122363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244726 ave 244726 max 244726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244726 Ave neighs/atom = 122.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.52076429536, Press = -84.8586834255435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.837 -8402.837 -8482.7057 -8482.7057 309.10041 309.10041 23511.823 23511.823 962.92128 962.92128 7000 -8399.284 -8399.284 -8479.4181 -8479.4181 310.12703 310.12703 23516.444 23516.444 1373.5838 1373.5838 Loop time of 151.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.171 hours/ns, 6.587 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.28 | 151.28 | 151.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36038 | 0.36038 | 0.36038 | 0.0 | 0.24 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122329 ave 122329 max 122329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244658 ave 244658 max 244658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244658 Ave neighs/atom = 122.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.262494144872, Press = -63.5146541451529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8399.284 -8399.284 -8479.4181 -8479.4181 310.12703 310.12703 23516.444 23516.444 1373.5838 1373.5838 8000 -8400.9894 -8400.9894 -8482.204 -8482.204 314.30898 314.30898 23521.948 23521.948 273.2691 273.2691 Loop time of 149.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.622 hours/ns, 6.674 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.46 | 149.46 | 149.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056206 | 0.056206 | 0.056206 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27962 | 0.27962 | 0.27962 | 0.0 | 0.19 Other | | 0.04216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122388 ave 122388 max 122388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244776 ave 244776 max 244776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244776 Ave neighs/atom = 122.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.138777270513, Press = -42.0703093234161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8400.9894 -8400.9894 -8482.204 -8482.204 314.30898 314.30898 23521.948 23521.948 273.2691 273.2691 9000 -8398.3696 -8398.3696 -8479.4094 -8479.4094 313.63263 313.63263 23526.161 23526.161 739.77432 739.77432 Loop time of 141.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.221 hours/ns, 7.082 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.93 | 140.93 | 140.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046085 | 0.046085 | 0.046085 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.11 Other | | 0.06194 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122287 ave 122287 max 122287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244574 ave 244574 max 244574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244574 Ave neighs/atom = 122.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844458781868, Press = -20.2856981742198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8398.3696 -8398.3696 -8479.4094 -8479.4094 313.63263 313.63263 23526.161 23526.161 739.77432 739.77432 10000 -8404.2762 -8404.2762 -8485.0032 -8485.0032 312.42187 312.42187 23508.99 23508.99 582.52859 582.52859 Loop time of 136.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.028 hours/ns, 7.305 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.33 | 136.33 | 136.33 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096243 | 0.096243 | 0.096243 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37382 | 0.37382 | 0.37382 | 0.0 | 0.27 Other | | 0.09813 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122209 ave 122209 max 122209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244418 ave 244418 max 244418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244418 Ave neighs/atom = 122.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.58415853983, Press = -12.9233276240189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8404.2762 -8404.2762 -8485.0032 -8485.0032 312.42187 312.42187 23508.99 23508.99 582.52859 582.52859 11000 -8398.4202 -8398.4202 -8482.2151 -8482.2151 324.29503 324.29503 23531.793 23531.793 -253.49789 -253.49789 Loop time of 121.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.864 hours/ns, 8.203 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.57 | 121.57 | 121.57 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066348 | 0.066348 | 0.066348 | 0.0 | 0.05 Output | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.02 Modify | 0.23826 | 0.23826 | 0.23826 | 0.0 | 0.20 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122358 ave 122358 max 122358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244716 ave 244716 max 244716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244716 Ave neighs/atom = 122.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.35869812589, Press = -8.29455824517125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8398.4202 -8398.4202 -8482.2151 -8482.2151 324.29503 324.29503 23531.793 23531.793 -253.49789 -253.49789 12000 -8400.4163 -8400.4163 -8481.8109 -8481.8109 315.00544 315.00544 23504.546 23504.546 1724.1362 1724.1362 Loop time of 115.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.042 hours/ns, 8.669 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.98 | 114.98 | 114.98 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042952 | 0.042952 | 0.042952 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29063 | 0.29063 | 0.29063 | 0.0 | 0.25 Other | | 0.03219 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122172 ave 122172 max 122172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.449894469645, Press = -8.97761965543122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8400.4163 -8400.4163 -8481.8109 -8481.8109 315.00544 315.00544 23504.546 23504.546 1724.1362 1724.1362 13000 -8403.1559 -8403.1559 -8483.614 -8483.614 311.38135 311.38135 23468.471 23468.471 4058.8365 4058.8365 Loop time of 111.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 30.994 hours/ns, 8.962 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.29 | 111.29 | 111.29 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086001 | 0.086001 | 0.086001 | 0.0 | 0.08 Output | 0.020076 | 0.020076 | 0.020076 | 0.0 | 0.02 Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 0.15 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122434 ave 122434 max 122434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244868 ave 244868 max 244868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244868 Ave neighs/atom = 122.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572007139811, Press = -10.9023279283004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.1559 -8403.1559 -8483.614 -8483.614 311.38135 311.38135 23468.471 23468.471 4058.8365 4058.8365 14000 -8400.2492 -8400.2492 -8482.2332 -8482.2332 317.28639 317.28639 23487.452 23487.452 2923.8965 2923.8965 Loop time of 106.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.708 hours/ns, 9.350 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20653 | 0.20653 | 0.20653 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23963 | 0.23963 | 0.23963 | 0.0 | 0.22 Other | | 0.01221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122718 ave 122718 max 122718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245436 ave 245436 max 245436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245436 Ave neighs/atom = 122.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.599204399437, Press = -5.117819623043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8400.2492 -8400.2492 -8482.2332 -8482.2332 317.28639 317.28639 23487.452 23487.452 2923.8965 2923.8965 15000 -8398.9031 -8398.9031 -8482.3581 -8482.3581 322.97965 322.97965 23503.331 23503.331 1740.3565 1740.3565 Loop time of 102.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.608 hours/ns, 9.710 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.62 | 102.62 | 102.62 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23023 | 0.23023 | 0.23023 | 0.0 | 0.22 Other | | 0.012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122580 ave 122580 max 122580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245160 ave 245160 max 245160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245160 Ave neighs/atom = 122.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.388393309528, Press = -5.58743481744011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8398.9031 -8398.9031 -8482.3581 -8482.3581 322.97965 322.97965 23503.331 23503.331 1740.3565 1740.3565 16000 -8401.0703 -8401.0703 -8481.88 -8481.88 312.74196 312.74196 23506.882 23506.882 1672.1018 1672.1018 Loop time of 99.5817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.662 hours/ns, 10.042 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.181 | 99.181 | 99.181 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065713 | 0.065713 | 0.065713 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.32 Other | | 0.01195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122526 ave 122526 max 122526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245052 ave 245052 max 245052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245052 Ave neighs/atom = 122.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.566534780383, Press = -5.14136859413189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.0703 -8401.0703 -8481.88 -8481.88 312.74196 312.74196 23506.882 23506.882 1672.1018 1672.1018 17000 -8398.6382 -8398.6382 -8478.648 -8478.648 309.64607 309.64607 23512.542 23512.542 1790.3327 1790.3327 Loop time of 101.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.080 hours/ns, 9.892 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.63 | 100.63 | 100.63 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25368 | 0.25368 | 0.25368 | 0.0 | 0.25 Other | | 0.07209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122427 ave 122427 max 122427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244854 ave 244854 max 244854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244854 Ave neighs/atom = 122.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834968957849, Press = -2.79086335253882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8398.6382 -8398.6382 -8478.648 -8478.648 309.64607 309.64607 23512.542 23512.542 1790.3327 1790.3327 18000 -8402.709 -8402.709 -8483.4842 -8483.4842 312.60836 312.60836 23477.589 23477.589 3242.5696 3242.5696 Loop time of 97.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.287 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.906 | 96.906 | 96.906 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066009 | 0.066009 | 0.066009 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.22 Other | | 0.03194 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122427 ave 122427 max 122427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244854 ave 244854 max 244854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244854 Ave neighs/atom = 122.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892641218742, Press = -2.76172649488444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8402.709 -8402.709 -8483.4842 -8483.4842 312.60836 312.60836 23477.589 23477.589 3242.5696 3242.5696 19000 -8394.9779 -8394.9779 -8477.7472 -8477.7472 320.32565 320.32565 23493.302 23493.302 3793.2548 3793.2548 Loop time of 99.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.611 hours/ns, 10.060 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.054 | 99.054 | 99.054 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086323 | 0.086323 | 0.086323 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.19 Other | | 0.07195 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122666 ave 122666 max 122666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245332 ave 245332 max 245332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245332 Ave neighs/atom = 122.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966251854549, Press = -0.34357410073255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8394.9779 -8394.9779 -8477.7472 -8477.7472 320.32565 320.32565 23493.302 23493.302 3793.2548 3793.2548 20000 -8400.4962 -8400.4962 -8482.6513 -8482.6513 317.94861 317.94861 23488.361 23488.361 2860.4984 2860.4984 Loop time of 95.1049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.418 hours/ns, 10.515 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.719 | 94.719 | 94.719 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086032 | 0.086032 | 0.086032 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26813 | 0.26813 | 0.26813 | 0.0 | 0.28 Other | | 0.03193 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122580 ave 122580 max 122580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245160 ave 245160 max 245160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245160 Ave neighs/atom = 122.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.130960694604, Press = -1.81262209471444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8400.4962 -8400.4962 -8482.6513 -8482.6513 317.94861 317.94861 23488.361 23488.361 2860.4984 2860.4984 21000 -8400.2115 -8400.2115 -8480.7772 -8480.7772 311.79728 311.79728 23507.881 23507.881 1676.7545 1676.7545 Loop time of 89.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.865 hours/ns, 11.172 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.345 | 89.345 | 89.345 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.14 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122562 ave 122562 max 122562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245124 ave 245124 max 245124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245124 Ave neighs/atom = 122.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212582842704, Press = -1.98042038428101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8400.2115 -8400.2115 -8480.7772 -8480.7772 311.79728 311.79728 23507.881 23507.881 1676.7545 1676.7545 22000 -8399.9305 -8399.9305 -8481.7981 -8481.7981 316.83605 316.83605 23523.81 23523.81 381.56275 381.56275 Loop time of 86.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.002 ns/day, 23.951 hours/ns, 11.598 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.985 | 85.985 | 85.985 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.20 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122465 ave 122465 max 122465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244930 ave 244930 max 244930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244930 Ave neighs/atom = 122.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219529485507, Press = -3.12329755043707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8399.9305 -8399.9305 -8481.7981 -8481.7981 316.83605 316.83605 23523.81 23523.81 381.56275 381.56275 23000 -8398.8579 -8398.8579 -8480.2326 -8480.2326 314.92874 314.92874 23525.319 23525.319 587.36666 587.36666 Loop time of 79.9601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.211 hours/ns, 12.506 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.691 | 79.691 | 79.691 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085892 | 0.085892 | 0.085892 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17081 | 0.17081 | 0.17081 | 0.0 | 0.21 Other | | 0.01213 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122220 ave 122220 max 122220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 122.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18063894037, Press = -2.15638800360529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8398.8579 -8398.8579 -8480.2326 -8480.2326 314.92874 314.92874 23525.319 23525.319 587.36666 587.36666 24000 -8398.965 -8398.965 -8479.5983 -8479.5983 312.05912 312.05912 23518.16 23518.16 1148.7993 1148.7993 Loop time of 79.569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.568 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.223 | 79.223 | 79.223 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085839 | 0.085839 | 0.085839 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.31 Other | | 0.01201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122226 ave 122226 max 122226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244452 ave 244452 max 244452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244452 Ave neighs/atom = 122.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242185662416, Press = -3.7687164549094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8398.965 -8398.965 -8479.5983 -8479.5983 312.05912 312.05912 23518.16 23518.16 1148.7993 1148.7993 25000 -8398.0326 -8398.0326 -8480.3176 -8480.3176 318.4515 318.4515 23507.213 23507.213 2023.8064 2023.8064 Loop time of 77.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.642 hours/ns, 12.835 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.572 | 77.572 | 77.572 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075946 | 0.075946 | 0.075946 | 0.0 | 0.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23096 | 0.23096 | 0.23096 | 0.0 | 0.30 Other | | 0.03163 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122333 ave 122333 max 122333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244666 ave 244666 max 244666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244666 Ave neighs/atom = 122.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181441657018, Press = -5.3517594143411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8398.0326 -8398.0326 -8480.3176 -8480.3176 318.4515 318.4515 23507.213 23507.213 2023.8064 2023.8064 26000 -8403.0659 -8403.0659 -8482.4063 -8482.4063 307.05572 307.05572 23492.993 23492.993 2384.1836 2384.1836 Loop time of 73.6535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.173 ns/day, 20.459 hours/ns, 13.577 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.425 | 73.425 | 73.425 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065874 | 0.065874 | 0.065874 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.20 Other | | 0.0119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122399 ave 122399 max 122399 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244798 ave 244798 max 244798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244798 Ave neighs/atom = 122.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.149305616123, Press = -5.99888448410907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8403.0659 -8403.0659 -8482.4063 -8482.4063 307.05572 307.05572 23492.993 23492.993 2384.1836 2384.1836 27000 -8399.7938 -8399.7938 -8481.8776 -8481.8776 317.67286 317.67286 23529.333 23529.333 -115.64434 -115.64434 Loop time of 72.8844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.246 hours/ns, 13.720 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.517 | 72.517 | 72.517 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 0.32 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122446 ave 122446 max 122446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244892 ave 244892 max 244892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244892 Ave neighs/atom = 122.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.053715696008, Press = -3.28107846348086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8399.7938 -8399.7938 -8481.8776 -8481.8776 317.67286 317.67286 23529.333 23529.333 -115.64434 -115.64434 28000 -8403.6171 -8403.6171 -8481.4004 -8481.4004 301.02936 301.02936 23520.285 23520.285 511.02256 511.02256 Loop time of 72.3644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.101 hours/ns, 13.819 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.177 | 72.177 | 72.177 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.21 Other | | 0.01182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122176 ave 122176 max 122176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244352 ave 244352 max 244352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244352 Ave neighs/atom = 122.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99575917571, Press = -3.58426733545878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8403.6171 -8403.6171 -8481.4004 -8481.4004 301.02936 301.02936 23520.285 23520.285 511.02256 511.02256 29000 -8398.544 -8398.544 -8479.9331 -8479.9331 314.98435 314.98435 23532.415 23532.415 258.71194 258.71194 Loop time of 78.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.944 hours/ns, 12.658 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.828 | 78.828 | 78.828 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13382 | 0.13382 | 0.13382 | 0.0 | 0.17 Other | | 0.01178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122334 ave 122334 max 122334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244668 ave 244668 max 244668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244668 Ave neighs/atom = 122.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926732707909, Press = -3.08425812671331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8398.544 -8398.544 -8479.9331 -8479.9331 314.98435 314.98435 23532.415 23532.415 258.71194 258.71194 30000 -8398.9727 -8398.9727 -8480.6269 -8480.6269 316.01018 316.01018 23532.539 23532.539 -157.24375 -157.24375 Loop time of 79.337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.038 hours/ns, 12.604 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.069 | 79.069 | 79.069 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046004 | 0.046004 | 0.046004 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17014 | 0.17014 | 0.17014 | 0.0 | 0.21 Other | | 0.05192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122247 ave 122247 max 122247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244494 ave 244494 max 244494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244494 Ave neighs/atom = 122.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963311230502, Press = -4.45227739384902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8398.9727 -8398.9727 -8480.6269 -8480.6269 316.01018 316.01018 23532.539 23532.539 -157.24375 -157.24375 31000 -8401.3117 -8401.3117 -8481.1828 -8481.1828 309.10922 309.10922 23533.35 23533.35 -547.47228 -547.47228 Loop time of 78.6791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.412 | 78.412 | 78.412 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045516 | 0.045516 | 0.045516 | 0.0 | 0.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.24 Other | | 0.03197 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122227 ave 122227 max 122227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244454 ave 244454 max 244454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244454 Ave neighs/atom = 122.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.068401697351, Press = -6.41550556974715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.3117 -8401.3117 -8481.1828 -8481.1828 309.10922 309.10922 23533.35 23533.35 -547.47228 -547.47228 32000 -8396.9521 -8396.9521 -8480.387 -8480.387 322.90187 322.90187 23539.964 23539.964 -685.31742 -685.31742 Loop time of 78.6035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.834 hours/ns, 12.722 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.4 | 78.4 | 78.4 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.16 Other | | 0.03176 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122192 ave 122192 max 122192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244384 ave 244384 max 244384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244384 Ave neighs/atom = 122.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.13730562931, Press = -3.28614557042274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8396.9521 -8396.9521 -8480.387 -8480.387 322.90187 322.90187 23539.964 23539.964 -685.31742 -685.31742 33000 -8401.3367 -8401.3367 -8481.4716 -8481.4716 310.13065 310.13065 23525.29 23525.29 47.896711 47.896711 Loop time of 71.9032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.202 ns/day, 19.973 hours/ns, 13.908 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.654 | 71.654 | 71.654 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045247 | 0.045247 | 0.045247 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17186 | 0.17186 | 0.17186 | 0.0 | 0.24 Other | | 0.03161 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122209 ave 122209 max 122209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244418 ave 244418 max 244418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244418 Ave neighs/atom = 122.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.155761956894, Press = -2.84025936962023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8401.3367 -8401.3367 -8481.4716 -8481.4716 310.13065 310.13065 23525.29 23525.29 47.896711 47.896711 34000 -8398.7059 -8398.7059 -8481.5538 -8481.5538 320.62994 320.62994 23540.014 23540.014 -850.413 -850.413 Loop time of 73.656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.173 ns/day, 20.460 hours/ns, 13.577 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.369 | 73.369 | 73.369 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065468 | 0.065468 | 0.065468 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1895 | 0.1895 | 0.1895 | 0.0 | 0.26 Other | | 0.03173 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122229 ave 122229 max 122229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244458 ave 244458 max 244458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244458 Ave neighs/atom = 122.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262134173696, Press = -2.61582022743965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8398.7059 -8398.7059 -8481.5538 -8481.5538 320.62994 320.62994 23540.014 23540.014 -850.413 -850.413 35000 -8401.7074 -8401.7074 -8481.215 -8481.215 307.7024 307.7024 23524.234 23524.234 334.02353 334.02353 Loop time of 70.7579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.655 hours/ns, 14.133 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.573 | 70.573 | 70.573 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.21 Other | | 0.01151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122157 ave 122157 max 122157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244314 ave 244314 max 244314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244314 Ave neighs/atom = 122.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333411212961, Press = -1.42582152691766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8401.7074 -8401.7074 -8481.215 -8481.215 307.7024 307.7024 23524.234 23524.234 334.02353 334.02353 36000 -8394.3704 -8394.3704 -8477.8698 -8477.8698 323.1513 323.1513 23569.738 23569.738 -2169.6948 -2169.6948 Loop time of 75.4502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.264 | 75.264 | 75.264 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.20 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122220 ave 122220 max 122220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244440 ave 244440 max 244440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244440 Ave neighs/atom = 122.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37956571749, Press = -1.31041491172942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8394.3704 -8394.3704 -8477.8698 -8477.8698 323.1513 323.1513 23569.738 23569.738 -2169.6948 -2169.6948 37000 -8401.5265 -8401.5265 -8483.7275 -8483.7275 318.12613 318.12613 23564.17 23564.17 -3136.8796 -3136.8796 Loop time of 70.426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.227 ns/day, 19.563 hours/ns, 14.199 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.22 | 70.22 | 70.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045243 | 0.045243 | 0.045243 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.21 Other | | 0.0116 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121940 ave 121940 max 121940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243880 ave 243880 max 243880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243880 Ave neighs/atom = 121.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404006658482, Press = -1.5260588570066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8401.5265 -8401.5265 -8483.7275 -8483.7275 318.12613 318.12613 23564.17 23564.17 -3136.8796 -3136.8796 38000 -8399.4452 -8399.4452 -8480.1819 -8480.1819 312.45946 312.45946 23573.832 23573.832 -3217.5848 -3217.5848 Loop time of 68.8409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.122 hours/ns, 14.526 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.576 | 68.576 | 68.576 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045457 | 0.045457 | 0.045457 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.30 Other | | 0.01185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121865 ave 121865 max 121865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243730 ave 243730 max 243730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243730 Ave neighs/atom = 121.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.367130504581, Press = -1.55178275162399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8399.4452 -8399.4452 -8480.1819 -8480.1819 312.45946 312.45946 23573.832 23573.832 -3217.5848 -3217.5848 39000 -8403.0889 -8403.0889 -8483.0995 -8483.0995 309.64923 309.64923 23561.827 23561.827 -2860.0922 -2860.0922 Loop time of 70.5391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.594 hours/ns, 14.177 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.272 | 70.272 | 70.272 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.18 Other | | 0.03171 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121857 ave 121857 max 121857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243714 ave 243714 max 243714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243714 Ave neighs/atom = 121.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.32660996875, Press = -1.49257086933027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8403.0889 -8403.0889 -8483.0995 -8483.0995 309.64923 309.64923 23561.827 23561.827 -2860.0922 -2860.0922 40000 -8399.9724 -8399.9724 -8480.219 -8480.219 310.56284 310.56284 23543.4 23543.4 -790.65552 -790.65552 Loop time of 68.6503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.070 hours/ns, 14.567 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.404 | 68.404 | 68.404 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 0.28 Other | | 0.03177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121872 ave 121872 max 121872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243744 ave 243744 max 243744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243744 Ave neighs/atom = 121.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.289308896158, Press = -1.86743134904879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8399.9724 -8399.9724 -8480.219 -8480.219 310.56284 310.56284 23543.4 23543.4 -790.65552 -790.65552 41000 -8402.4542 -8402.4542 -8482.8463 -8482.8463 311.12597 311.12597 23526.612 23526.612 -238.8365 -238.8365 Loop time of 73.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.182 ns/day, 20.304 hours/ns, 13.681 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.888 | 72.888 | 72.888 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16969 | 0.16969 | 0.16969 | 0.0 | 0.23 Other | | 0.01159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122134 ave 122134 max 122134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244268 ave 244268 max 244268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244268 Ave neighs/atom = 122.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.29133156907, Press = -1.46915500673545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8402.4542 -8402.4542 -8482.8463 -8482.8463 311.12597 311.12597 23526.612 23526.612 -238.8365 -238.8365 42000 -8399.3674 -8399.3674 -8480.6855 -8480.6855 314.70962 314.70962 23548.084 23548.084 -1346.1352 -1346.1352 Loop time of 63.4499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.224 | 63.224 | 63.224 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.26 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122224 ave 122224 max 122224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244448 ave 244448 max 244448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244448 Ave neighs/atom = 122.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.303165384794, Press = -1.36103793709389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8399.3674 -8399.3674 -8480.6855 -8480.6855 314.70962 314.70962 23548.084 23548.084 -1346.1352 -1346.1352 43000 -8401.0928 -8401.0928 -8481.5242 -8481.5242 311.27788 311.27788 23549.456 23549.456 -1747.439 -1747.439 Loop time of 59.2869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.469 hours/ns, 16.867 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.08 | 59.08 | 59.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.22 Other | | 0.03176 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122077 ave 122077 max 122077 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244154 ave 244154 max 244154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244154 Ave neighs/atom = 122.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357404508421, Press = -0.887089398410639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8401.0928 -8401.0928 -8481.5242 -8481.5242 311.27788 311.27788 23549.456 23549.456 -1747.439 -1747.439 44000 -8403.1318 -8403.1318 -8483.0103 -8483.0103 309.13809 309.13809 23547.102 23547.102 -1897.0428 -1897.0428 Loop time of 58.9495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.466 ns/day, 16.375 hours/ns, 16.964 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.803 | 58.803 | 58.803 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088986 | 0.088986 | 0.088986 | 0.0 | 0.15 Other | | 0.01162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122036 ave 122036 max 122036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244072 ave 244072 max 244072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244072 Ave neighs/atom = 122.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.339825855366, Press = -0.45462112725387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8403.1318 -8403.1318 -8483.0103 -8483.0103 309.13809 309.13809 23547.102 23547.102 -1897.0428 -1897.0428 45000 -8401.3753 -8401.3753 -8481.2784 -8481.2784 309.23316 309.23316 23555.313 23555.313 -2028.5817 -2028.5817 Loop time of 64.32 on 1 procs for 1000 steps with 2000 atoms Performance: 1.343 ns/day, 17.867 hours/ns, 15.547 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.092 | 64.092 | 64.092 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.27 Other | | 0.03169 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121988 ave 121988 max 121988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243976 ave 243976 max 243976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243976 Ave neighs/atom = 121.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327461181438, Press = -0.24138852210722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8401.3753 -8401.3753 -8481.2784 -8481.2784 309.23316 309.23316 23555.313 23555.313 -2028.5817 -2028.5817 46000 -8400.0227 -8400.0227 -8480.997 -8480.997 313.3788 313.3788 23557.823 23557.823 -2193.1454 -2193.1454 Loop time of 89.5524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.876 hours/ns, 11.167 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.075 | 89.075 | 89.075 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16534 | 0.16534 | 0.16534 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24015 | 0.24015 | 0.24015 | 0.0 | 0.27 Other | | 0.07176 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121980 ave 121980 max 121980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243960 ave 243960 max 243960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243960 Ave neighs/atom = 121.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24217531907, Press = -0.382422898693803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8400.0227 -8400.0227 -8480.997 -8480.997 313.3788 313.3788 23557.823 23557.823 -2193.1454 -2193.1454 47000 -8403.4239 -8403.4239 -8482.5641 -8482.5641 306.28048 306.28048 23545.592 23545.592 -1922.3732 -1922.3732 Loop time of 89.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.944 hours/ns, 11.136 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.497 | 89.497 | 89.497 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26498 | 0.26498 | 0.26498 | 0.0 | 0.30 Other | | 0.01171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121944 ave 121944 max 121944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243888 ave 243888 max 243888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243888 Ave neighs/atom = 121.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198260165419, Press = -0.380892316510444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8403.4239 -8403.4239 -8482.5641 -8482.5641 306.28048 306.28048 23545.592 23545.592 -1922.3732 -1922.3732 48000 -8400.4564 -8400.4564 -8479.7156 -8479.7156 306.74144 306.74144 23546.125 23546.125 -1126.9237 -1126.9237 Loop time of 89.4166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.838 hours/ns, 11.184 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.23 | 89.23 | 89.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.15 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122033 ave 122033 max 122033 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244066 ave 244066 max 244066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244066 Ave neighs/atom = 122.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.196572010568, Press = -0.618276142606338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8400.4564 -8400.4564 -8479.7156 -8479.7156 306.74144 306.74144 23546.125 23546.125 -1126.9237 -1126.9237 49000 -8395.6033 -8395.6033 -8479.0031 -8479.0031 322.76574 322.76574 23543.927 23543.927 -494.0924 -494.0924 Loop time of 86.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.045 hours/ns, 11.552 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.278 | 86.278 | 86.278 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.20 Other | | 0.01155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122075 ave 122075 max 122075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244150 ave 244150 max 244150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244150 Ave neighs/atom = 122.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23528.4676196131 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0