# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029869452118874*${_u_distance} variable latticeconst_converted equal 3.029869452118874*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02986945211887 Lattice spacing in x,y,z = 3.02987 3.02987 3.02987 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.2987 30.2987 30.2987) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000294924 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27814.5315137908 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27814.5315137908*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27814.5315137908 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -9966.8942 -9966.8942 -10032.306 -10032.306 253.15 253.15 27814.532 27814.532 2511.8996 2511.8996 1000 -9910.5661 -9910.5661 -9973.6636 -9973.6636 244.19369 244.19369 27830.657 27830.657 -496.93171 -496.93171 Loop time of 15.3923 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.968 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.078 | 15.078 | 15.078 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085013 | 0.085013 | 0.085013 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21821 | 0.21821 | 0.21821 | 0.0 | 1.42 Other | | 0.01135 | | | 0.07 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9910.5661 -9910.5661 -9973.6636 -9973.6636 244.19369 244.19369 27830.657 27830.657 -496.93171 -496.93171 2000 -9905.0097 -9905.0097 -9972.6202 -9972.6202 261.65972 261.65972 27778.421 27778.421 3306.0063 3306.0063 Loop time of 14.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.081 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.11 | 14.11 | 14.11 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0858 | 0.0858 | 0.0858 | 0.0 | 0.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20841 | 0.20841 | 0.20841 | 0.0 | 1.44 Other | | 0.07166 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229342 ave 229342 max 229342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229342 Ave neighs/atom = 114.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9905.0097 -9905.0097 -9972.6202 -9972.6202 261.65972 261.65972 27778.421 27778.421 3306.0063 3306.0063 3000 -9908.7654 -9908.7654 -9973.0497 -9973.0497 248.78701 248.78701 27797.169 27797.169 1277.0985 1277.0985 Loop time of 15.7446 on 1 procs for 1000 steps with 2000 atoms Performance: 5.488 ns/day, 4.374 hours/ns, 63.514 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.278 | 15.278 | 15.278 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083324 | 0.083324 | 0.083324 | 0.0 | 0.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37164 | 0.37164 | 0.37164 | 0.0 | 2.36 Other | | 0.01152 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229692 ave 229692 max 229692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229692 Ave neighs/atom = 114.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9908.7654 -9908.7654 -9973.0497 -9973.0497 248.78701 248.78701 27797.169 27797.169 1277.0985 1277.0985 4000 -9906.4243 -9906.4243 -9972.2609 -9972.2609 254.79447 254.79447 27778.113 27778.113 2070.5996 2070.5996 Loop time of 15.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.223 hours/ns, 65.783 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.899 | 14.899 | 14.899 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085746 | 0.085746 | 0.085746 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18559 | 0.18559 | 0.18559 | 0.0 | 1.22 Other | | 0.03152 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229300 ave 229300 max 229300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229300 Ave neighs/atom = 114.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9906.4243 -9906.4243 -9972.2609 -9972.2609 254.79447 254.79447 27778.113 27778.113 2070.5996 2070.5996 5000 -9906.7639 -9906.7639 -9973.268 -9973.268 257.37776 257.37776 27814.007 27814.007 232.31938 232.31938 Loop time of 14.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 5.807 ns/day, 4.133 hours/ns, 67.212 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.512 | 14.512 | 14.512 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085391 | 0.085391 | 0.085391 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26911 | 0.26911 | 0.26911 | 0.0 | 1.81 Other | | 0.01159 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230108 ave 230108 max 230108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230108 Ave neighs/atom = 115.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.61331424723, Press = 71.8441112054045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9906.7639 -9906.7639 -9973.268 -9973.268 257.37776 257.37776 27814.007 27814.007 232.31938 232.31938 6000 -9907.6127 -9907.6127 -9972.6619 -9972.6619 251.74739 251.74739 27804.708 27804.708 1144.9745 1144.9745 Loop time of 15.2873 on 1 procs for 1000 steps with 2000 atoms Performance: 5.652 ns/day, 4.246 hours/ns, 65.414 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.69 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27198 | 0.27198 | 0.27198 | 0.0 | 1.78 Other | | 0.03159 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229444 ave 229444 max 229444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229444 Ave neighs/atom = 114.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.410924123508, Press = -0.804908241965758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9907.6127 -9907.6127 -9972.6619 -9972.6619 251.74739 251.74739 27804.708 27804.708 1144.9745 1144.9745 7000 -9907.028 -9907.028 -9971.8374 -9971.8374 250.81895 250.81895 27820.364 27820.364 -50.027045 -50.027045 Loop time of 14.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.260 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.546 | 14.546 | 14.546 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062324 | 0.062324 | 0.062324 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 1.67 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229508 ave 229508 max 229508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229508 Ave neighs/atom = 114.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.358475482526, Press = 16.06541216935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9907.028 -9907.028 -9971.8374 -9971.8374 250.81895 250.81895 27820.364 27820.364 -50.027045 -50.027045 8000 -9907.9489 -9907.9489 -9973.9492 -9973.9492 255.42815 255.42815 27806.002 27806.002 584.98459 584.98459 Loop time of 14.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 68.999 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.184 | 14.184 | 14.184 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065705 | 0.065705 | 0.065705 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.46 Other | | 0.03152 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229688 ave 229688 max 229688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229688 Ave neighs/atom = 114.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.064754825467, Press = -7.16760236991115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9907.9489 -9907.9489 -9973.9492 -9973.9492 255.42815 255.42815 27806.002 27806.002 584.98459 584.98459 9000 -9907.788 -9907.788 -9973.2525 -9973.2525 253.35431 253.35431 27833.36 27833.36 -941.17816 -941.17816 Loop time of 13.6563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.327 ns/day, 3.793 hours/ns, 73.226 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085651 | 0.085651 | 0.085651 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 1.85 Other | | 0.07161 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229644 ave 229644 max 229644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229644 Ave neighs/atom = 114.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.828998204609, Press = -2.75617536230191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9907.788 -9907.788 -9973.2525 -9973.2525 253.35431 253.35431 27833.36 27833.36 -941.17816 -941.17816 10000 -9902.9204 -9902.9204 -9971.1645 -9971.1645 264.11183 264.11183 27853.968 27853.968 -2288.1198 -2288.1198 Loop time of 14.783 on 1 procs for 1000 steps with 2000 atoms Performance: 5.845 ns/day, 4.106 hours/ns, 67.645 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08515 | 0.08515 | 0.08515 | 0.0 | 0.58 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29248 | 0.29248 | 0.29248 | 0.0 | 1.98 Other | | 0.05153 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229248 ave 229248 max 229248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229248 Ave neighs/atom = 114.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238587559909, Press = 12.1526659635231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9902.9204 -9902.9204 -9971.1645 -9971.1645 264.11183 264.11183 27853.968 27853.968 -2288.1198 -2288.1198 11000 -9908.0766 -9908.0766 -9972.2148 -9972.2148 248.22154 248.22154 27837.359 27837.359 -1741.5515 -1741.5515 Loop time of 14.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.898 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37211 | 0.37211 | 0.37211 | 0.0 | 2.56 Other | | 0.07155 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229240 ave 229240 max 229240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229240 Ave neighs/atom = 114.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234637790896, Press = -2.6029047641456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9908.0766 -9908.0766 -9972.2148 -9972.2148 248.22154 248.22154 27837.359 27837.359 -1741.5515 -1741.5515 12000 -9909.4282 -9909.4282 -9974.3287 -9974.3287 251.17173 251.17173 27789.116 27789.116 1478.3302 1478.3302 Loop time of 14.4886 on 1 procs for 1000 steps with 2000 atoms Performance: 5.963 ns/day, 4.025 hours/ns, 69.020 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3317 | 0.3317 | 0.3317 | 0.0 | 2.29 Other | | 0.03124 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229428 ave 229428 max 229428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229428 Ave neighs/atom = 114.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199319899668, Press = -0.868162117571438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9909.4282 -9909.4282 -9974.3287 -9974.3287 251.17173 251.17173 27789.116 27789.116 1478.3302 1478.3302 13000 -9907.1433 -9907.1433 -9973.2738 -9973.2738 255.93214 255.93214 27796.822 27796.822 762.48894 762.48894 Loop time of 13.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.570 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.693 | 13.693 | 13.693 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21268 | 0.21268 | 0.21268 | 0.0 | 1.52 Other | | 0.0115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229756 ave 229756 max 229756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229756 Ave neighs/atom = 114.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.940480658335, Press = 2.35138061038061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9907.1433 -9907.1433 -9973.2738 -9973.2738 255.93214 255.93214 27796.822 27796.822 762.48894 762.48894 14000 -9911.0288 -9911.0288 -9975.0973 -9975.0973 247.95145 247.95145 27802.305 27802.305 822.16809 822.16809 Loop time of 14.3576 on 1 procs for 1000 steps with 2000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.649 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065328 | 0.065328 | 0.065328 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.06 Other | | 0.05159 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229750 ave 229750 max 229750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229750 Ave neighs/atom = 114.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.748905854334, Press = -1.76606428441877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9911.0288 -9911.0288 -9975.0973 -9975.0973 247.95145 247.95145 27802.305 27802.305 822.16809 822.16809 15000 -9908.0087 -9908.0087 -9973.7605 -9973.7605 254.46614 254.46614 27758.995 27758.995 3706.3827 3706.3827 Loop time of 13.6431 on 1 procs for 1000 steps with 2000 atoms Performance: 6.333 ns/day, 3.790 hours/ns, 73.297 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065266 | 0.065266 | 0.065266 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28182 | 0.28182 | 0.28182 | 0.0 | 2.07 Other | | 0.05181 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229568 ave 229568 max 229568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229568 Ave neighs/atom = 114.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696822003051, Press = 1.07172077465713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9908.0087 -9908.0087 -9973.7605 -9973.7605 254.46614 254.46614 27758.995 27758.995 3706.3827 3706.3827 16000 -9906.8926 -9906.8926 -9972.0504 -9972.0504 252.16736 252.16736 27805.021 27805.021 726.29022 726.29022 Loop time of 13.395 on 1 procs for 1000 steps with 2000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.655 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 0.58 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 1.80 Other | | 0.03198 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229846 ave 229846 max 229846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229846 Ave neighs/atom = 114.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.663776251281, Press = 3.5421304489438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9906.8926 -9906.8926 -9972.0504 -9972.0504 252.16736 252.16736 27805.021 27805.021 726.29022 726.29022 17000 -9908.7435 -9908.7435 -9972.3885 -9972.3885 246.31294 246.31294 27853.859 27853.859 -1825.4343 -1825.4343 Loop time of 13.8178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.253 ns/day, 3.838 hours/ns, 72.370 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.49 | 13.49 | 13.49 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085071 | 0.085071 | 0.085071 | 0.0 | 0.62 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21127 | 0.21127 | 0.21127 | 0.0 | 1.53 Other | | 0.03133 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229744 ave 229744 max 229744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229744 Ave neighs/atom = 114.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.897100377633, Press = -0.475219524923544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9908.7435 -9908.7435 -9972.3885 -9972.3885 246.31294 246.31294 27853.859 27853.859 -1825.4343 -1825.4343 18000 -9907.2981 -9907.2981 -9973.0462 -9973.0462 254.45198 254.45198 27851.316 27851.316 -1845.4425 -1845.4425 Loop time of 14.612 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.437 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045817 | 0.045817 | 0.045817 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17196 | 0.17196 | 0.17196 | 0.0 | 1.18 Other | | 0.01132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229166 ave 229166 max 229166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229166 Ave neighs/atom = 114.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.869905610595, Press = -0.964259314644366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9907.2981 -9907.2981 -9973.0462 -9973.0462 254.45198 254.45198 27851.316 27851.316 -1845.4425 -1845.4425 19000 -9910.0803 -9910.0803 -9973.1356 -9973.1356 244.03066 244.03066 27830.596 27830.596 -834.91527 -834.91527 Loop time of 13.7095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.942 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.339 | 13.339 | 13.339 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29387 | 0.29387 | 0.29387 | 0.0 | 2.14 Other | | 0.05126 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229164 ave 229164 max 229164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229164 Ave neighs/atom = 114.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.724408672725, Press = 0.0135381238254239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9910.0803 -9910.0803 -9973.1356 -9973.1356 244.03066 244.03066 27830.596 27830.596 -834.91527 -834.91527 20000 -9907.6974 -9907.6974 -9973.8434 -9973.8434 255.99165 255.99165 27826.882 27826.882 -611.23237 -611.23237 Loop time of 13.4273 on 1 procs for 1000 steps with 2000 atoms Performance: 6.435 ns/day, 3.730 hours/ns, 74.475 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065391 | 0.065391 | 0.065391 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27107 | 0.27107 | 0.27107 | 0.0 | 2.02 Other | | 0.01128 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229284 ave 229284 max 229284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229284 Ave neighs/atom = 114.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.750153373848, Press = -1.59270322663913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9907.6974 -9907.6974 -9973.8434 -9973.8434 255.99165 255.99165 27826.882 27826.882 -611.23237 -611.23237 21000 -9908.246 -9908.246 -9972.3358 -9972.3358 248.0341 248.0341 27821.817 27821.817 -165.78558 -165.78558 Loop time of 13.5202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.964 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.182 | 13.182 | 13.182 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28151 | 0.28151 | 0.28151 | 0.0 | 2.08 Other | | 0.01121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229330 ave 229330 max 229330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229330 Ave neighs/atom = 114.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.7989305034, Press = 3.01658767913172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9908.246 -9908.246 -9972.3358 -9972.3358 248.0341 248.0341 27821.817 27821.817 -165.78558 -165.78558 22000 -9906.5674 -9906.5674 -9970.9953 -9970.9953 249.34261 249.34261 27831.619 27831.619 -567.13078 -567.13078 Loop time of 13.7309 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.814 hours/ns, 72.828 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23147 | 0.23147 | 0.23147 | 0.0 | 1.69 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229568 ave 229568 max 229568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229568 Ave neighs/atom = 114.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901135627664, Press = 1.37831458869576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9906.5674 -9906.5674 -9970.9953 -9970.9953 249.34261 249.34261 27831.619 27831.619 -567.13078 -567.13078 23000 -9905.6403 -9905.6403 -9970.464 -9970.464 250.87446 250.87446 27851.745 27851.745 -1513.0159 -1513.0159 Loop time of 13.8021 on 1 procs for 1000 steps with 2000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.453 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23145 | 0.23145 | 0.23145 | 0.0 | 1.68 Other | | 0.0313 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229432 ave 229432 max 229432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229432 Ave neighs/atom = 114.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890135912294, Press = -2.36459233787117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9905.6403 -9905.6403 -9970.464 -9970.464 250.87446 250.87446 27851.745 27851.745 -1513.0159 -1513.0159 24000 -9909.1047 -9909.1047 -9974.3316 -9974.3316 252.435 252.435 27857.09 27857.09 -2226.6783 -2226.6783 Loop time of 14.1343 on 1 procs for 1000 steps with 2000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.750 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.826 | 13.826 | 13.826 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25221 | 0.25221 | 0.25221 | 0.0 | 1.78 Other | | 0.03137 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229176 ave 229176 max 229176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229176 Ave neighs/atom = 114.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941764945194, Press = -2.0158315258652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9909.1047 -9909.1047 -9974.3316 -9974.3316 252.435 252.435 27857.09 27857.09 -2226.6783 -2226.6783 25000 -9907.7403 -9907.7403 -9972.7686 -9972.7686 251.66603 251.66603 27801.737 27801.737 1081.8137 1081.8137 Loop time of 13.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.478 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.941 | 12.941 | 12.941 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25152 | 0.25152 | 0.25152 | 0.0 | 1.90 Other | | 0.03132 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228956 ave 228956 max 228956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228956 Ave neighs/atom = 114.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.983459772512, Press = 0.758894996428363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9907.7403 -9907.7403 -9972.7686 -9972.7686 251.66603 251.66603 27801.737 27801.737 1081.8137 1081.8137 26000 -9906.6075 -9906.6075 -9972.6667 -9972.6667 255.65566 255.65566 27857.598 27857.598 -2569.0539 -2569.0539 Loop time of 13.1649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.563 ns/day, 3.657 hours/ns, 75.960 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 1.75 Other | | 0.01131 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229484 ave 229484 max 229484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229484 Ave neighs/atom = 114.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.065295795637, Press = 2.72074181332962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9906.6075 -9906.6075 -9972.6667 -9972.6667 255.65566 255.65566 27857.598 27857.598 -2569.0539 -2569.0539 27000 -9909.2606 -9909.2606 -9974.5845 -9974.5845 252.81019 252.81019 27837.139 27837.139 -1341.2019 -1341.2019 Loop time of 14.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.006 ns/day, 3.996 hours/ns, 69.509 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099214 | 0.099214 | 0.099214 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 1.34 Other | | 0.01134 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229194 ave 229194 max 229194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229194 Ave neighs/atom = 114.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.154858778632, Press = -1.42304315196824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9909.2606 -9909.2606 -9974.5845 -9974.5845 252.81019 252.81019 27837.139 27837.139 -1341.2019 -1341.2019 28000 -9906.6963 -9906.6963 -9972.9476 -9972.9476 256.39971 256.39971 27832.648 27832.648 -1047.2741 -1047.2741 Loop time of 13.6046 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.505 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065344 | 0.065344 | 0.065344 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21164 | 0.21164 | 0.21164 | 0.0 | 1.56 Other | | 0.03128 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229326 ave 229326 max 229326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229326 Ave neighs/atom = 114.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173171478925, Press = -0.366798215396774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9906.6963 -9906.6963 -9972.9476 -9972.9476 256.39971 256.39971 27832.648 27832.648 -1047.2741 -1047.2741 29000 -9905.9641 -9905.9641 -9973.4475 -9973.4475 261.16802 261.16802 27824.588 27824.588 -483.14113 -483.14113 Loop time of 12.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.762 ns/day, 3.549 hours/ns, 78.264 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 1.41 Other | | 0.0111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229326 ave 229326 max 229326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229326 Ave neighs/atom = 114.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159111027018, Press = -0.702142624219262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9905.9641 -9905.9641 -9973.4475 -9973.4475 261.16802 261.16802 27824.588 27824.588 -483.14113 -483.14113 30000 -9909.1986 -9909.1986 -9974.7921 -9974.7921 253.85366 253.85366 27814.787 27814.787 319.18501 319.18501 Loop time of 13.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 6.175 ns/day, 3.886 hours/ns, 71.475 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085254 | 0.085254 | 0.085254 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29168 | 0.29168 | 0.29168 | 0.0 | 2.08 Other | | 0.01124 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229262 ave 229262 max 229262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229262 Ave neighs/atom = 114.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110374647336, Press = -5.26056947089285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9909.1986 -9909.1986 -9974.7921 -9974.7921 253.85366 253.85366 27814.787 27814.787 319.18501 319.18501 31000 -9909.227 -9909.227 -9972.9864 -9972.9864 246.75564 246.75564 27799.732 27799.732 1499.2704 1499.2704 Loop time of 13.9475 on 1 procs for 1000 steps with 2000 atoms Performance: 6.195 ns/day, 3.874 hours/ns, 71.697 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.47 | 13.47 | 13.47 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079461 | 0.079461 | 0.079461 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38634 | 0.38634 | 0.38634 | 0.0 | 2.77 Other | | 0.01135 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229272 ave 229272 max 229272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229272 Ave neighs/atom = 114.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.123014706747, Press = -1.67577556469991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9909.227 -9909.227 -9972.9864 -9972.9864 246.75564 246.75564 27799.732 27799.732 1499.2704 1499.2704 32000 -9906.8448 -9906.8448 -9973.1468 -9973.1468 256.59578 256.59578 27797.569 27797.569 1400.1348 1400.1348 Loop time of 13.9906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.176 ns/day, 3.886 hours/ns, 71.476 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.783 | 13.783 | 13.783 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045019 | 0.045019 | 0.045019 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 1.08 Other | | 0.01132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229478 ave 229478 max 229478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229478 Ave neighs/atom = 114.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.045321226184, Press = -0.54513689501413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9906.8448 -9906.8448 -9973.1468 -9973.1468 256.59578 256.59578 27797.569 27797.569 1400.1348 1400.1348 33000 -9907.5289 -9907.5289 -9973.1598 -9973.1598 253.99836 253.99836 27800.622 27800.622 932.22962 932.22962 Loop time of 13.3905 on 1 procs for 1000 steps with 2000 atoms Performance: 6.452 ns/day, 3.720 hours/ns, 74.680 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.143 | 13.143 | 13.143 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044844 | 0.044844 | 0.044844 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 1.43 Other | | 0.01126 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229526 ave 229526 max 229526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229526 Ave neighs/atom = 114.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.020917259407, Press = 1.12740841016125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9907.5289 -9907.5289 -9973.1598 -9973.1598 253.99836 253.99836 27800.622 27800.622 932.22962 932.22962 34000 -9905.1156 -9905.1156 -9973.0093 -9973.0093 262.75548 262.75548 27841.949 27841.949 -1774.1187 -1774.1187 Loop time of 14.3077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.893 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23173 | 0.23173 | 0.23173 | 0.0 | 1.62 Other | | 0.05134 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229574 ave 229574 max 229574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229574 Ave neighs/atom = 114.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.033704816667, Press = -0.809039279914792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9905.1156 -9905.1156 -9973.0093 -9973.0093 262.75548 262.75548 27841.949 27841.949 -1774.1187 -1774.1187 35000 -9909.0033 -9909.0033 -9972.9061 -9972.9061 247.3103 247.3103 27826.041 27826.041 -628.23422 -628.23422 Loop time of 16.294 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.372 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.849 | 15.849 | 15.849 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32804 | 0.32804 | 0.32804 | 0.0 | 2.01 Other | | 0.01132 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229274 ave 229274 max 229274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229274 Ave neighs/atom = 114.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.099656031256, Press = -2.56971704649449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9909.0033 -9909.0033 -9972.9061 -9972.9061 247.3103 247.3103 27826.041 27826.041 -628.23422 -628.23422 36000 -9904.0712 -9904.0712 -9971.1371 -9971.1371 259.55195 259.55195 27802.294 27802.294 927.83906 927.83906 Loop time of 15.924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.426 ns/day, 4.423 hours/ns, 62.798 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06536 | 0.06536 | 0.06536 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 1.69 Other | | 0.05144 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229420 ave 229420 max 229420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229420 Ave neighs/atom = 114.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.142031247305, Press = -1.37530386356127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9904.0712 -9904.0712 -9971.1371 -9971.1371 259.55195 259.55195 27802.294 27802.294 927.83906 927.83906 37000 -9907.3383 -9907.3383 -9974.6851 -9974.6851 260.63917 260.63917 27798.198 27798.198 1412.6086 1412.6086 Loop time of 16.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 5.378 ns/day, 4.463 hours/ns, 62.245 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.55 Other | | 0.0114 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229702 ave 229702 max 229702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229702 Ave neighs/atom = 114.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180832110585, Press = -0.517118312792647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9907.3383 -9907.3383 -9974.6851 -9974.6851 260.63917 260.63917 27798.198 27798.198 1412.6086 1412.6086 38000 -9908.6865 -9908.6865 -9973.9096 -9973.9096 252.4201 252.4201 27818.302 27818.302 464.39073 464.39073 Loop time of 16.5885 on 1 procs for 1000 steps with 2000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.283 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066041 | 0.066041 | 0.066041 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.26762 | 0.26762 | 0.26762 | 0.0 | 1.61 Other | | 0.05145 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229674 ave 229674 max 229674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229674 Ave neighs/atom = 114.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181043861548, Press = 0.845005560182663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9908.6865 -9908.6865 -9973.9096 -9973.9096 252.4201 252.4201 27818.302 27818.302 464.39073 464.39073 39000 -9906.0924 -9906.0924 -9972.2532 -9972.2532 256.04901 256.04901 27839.91 27839.91 -1240.348 -1240.348 Loop time of 15.7538 on 1 procs for 1000 steps with 2000 atoms Performance: 5.484 ns/day, 4.376 hours/ns, 63.477 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085503 | 0.085503 | 0.085503 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20789 | 0.20789 | 0.20789 | 0.0 | 1.32 Other | | 0.03128 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229400 ave 229400 max 229400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229400 Ave neighs/atom = 114.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.11537807427, Press = 0.824771609454748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9906.0924 -9906.0924 -9972.2532 -9972.2532 256.04901 256.04901 27839.91 27839.91 -1240.348 -1240.348 40000 -9908.3125 -9908.3125 -9973.4956 -9973.4956 252.26548 252.26548 27835.127 27835.127 -981.34066 -981.34066 Loop time of 17.8213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.950 hours/ns, 56.113 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.475 | 17.475 | 17.475 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09584 | 0.09584 | 0.09584 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 1.17 Other | | 0.04145 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229438 ave 229438 max 229438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229438 Ave neighs/atom = 114.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090157243688, Press = -0.641186815148842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9908.3125 -9908.3125 -9973.4956 -9973.4956 252.26548 252.26548 27835.127 27835.127 -981.34066 -981.34066 41000 -9909.823 -9909.823 -9973.0656 -9973.0656 244.75546 244.75546 27797.927 27797.927 2134.6386 2134.6386 Loop time of 17.4533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.848 hours/ns, 57.296 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.856 | 16.856 | 16.856 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3798 | 0.3798 | 0.3798 | 0.0 | 2.18 Other | | 0.09145 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229354 ave 229354 max 229354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229354 Ave neighs/atom = 114.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060343148407, Press = -0.44272368586462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9909.823 -9909.823 -9973.0656 -9973.0656 244.75546 244.75546 27797.927 27797.927 2134.6386 2134.6386 42000 -9905.9721 -9905.9721 -9971.7376 -9971.7376 254.51893 254.51893 27819.077 27819.077 414.83968 414.83968 Loop time of 17.2343 on 1 procs for 1000 steps with 2000 atoms Performance: 5.013 ns/day, 4.787 hours/ns, 58.024 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.848 | 16.848 | 16.848 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 1.39 Other | | 0.03142 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229440 ave 229440 max 229440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229440 Ave neighs/atom = 114.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.014801062368, Press = 1.61427822286916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9905.9721 -9905.9721 -9971.7376 -9971.7376 254.51893 254.51893 27819.077 27819.077 414.83968 414.83968 43000 -9907.3267 -9907.3267 -9971.7882 -9971.7882 249.4727 249.4727 27845.523 27845.523 -1430.8111 -1430.8111 Loop time of 17.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.464 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.127 | 17.127 | 17.127 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20899 | 0.20899 | 0.20899 | 0.0 | 1.20 Other | | 0.0412 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229550 ave 229550 max 229550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229550 Ave neighs/atom = 114.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 27819.2127863585 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0