# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00215912 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7600.5335 -7600.5335 -7676.2809 -7676.2809 293.15 293.15 23812.216 23812.216 3397.7091 3397.7091 1000 -7525.4536 -7525.4536 -7597.2679 -7597.2679 277.92855 277.92855 24057.769 24057.769 -2038.9438 -2038.9438 Loop time of 39.2953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.915 hours/ns, 25.448 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.874 | 38.874 | 38.874 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080712 | 0.080712 | 0.080712 | 0.0 | 0.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 0.82 Other | | 0.01705 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7525.4536 -7525.4536 -7597.2679 -7597.2679 277.92855 277.92855 24057.769 24057.769 -2038.9438 -2038.9438 2000 -7521.8246 -7521.8246 -7598.6503 -7598.6503 297.32345 297.32345 24008.143 24008.143 1588.8897 1588.8897 Loop time of 40.5488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.264 hours/ns, 24.662 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.02 | 40.02 | 40.02 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28987 | 0.28987 | 0.28987 | 0.0 | 0.71 Other | | 0.06308 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629788 ave 629788 max 629788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629788 Ave neighs/atom = 314.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7521.8246 -7521.8246 -7598.6503 -7598.6503 297.32345 297.32345 24008.143 24008.143 1588.8897 1588.8897 3000 -7526.7528 -7526.7528 -7599.1866 -7599.1866 280.32665 280.32665 24035.421 24035.421 -703.50083 -703.50083 Loop time of 45.6814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.891 ns/day, 12.689 hours/ns, 21.891 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.131 | 45.131 | 45.131 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.34 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.36355 | 0.36355 | 0.36355 | 0.0 | 0.80 Other | | 0.03073 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634052 ave 634052 max 634052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634052 Ave neighs/atom = 317.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7526.7528 -7526.7528 -7599.1866 -7599.1866 280.32665 280.32665 24035.421 24035.421 -703.50083 -703.50083 4000 -7521.6584 -7521.6584 -7598.2473 -7598.2473 296.40691 296.40691 24016.216 24016.216 1181.2182 1181.2182 Loop time of 42.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.530 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.903 | 41.903 | 41.903 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31168 | 0.31168 | 0.31168 | 0.0 | 0.73 Other | | 0.03495 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632132 ave 632132 max 632132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632132 Ave neighs/atom = 316.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7521.6584 -7521.6584 -7598.2473 -7598.2473 296.40691 296.40691 24016.216 24016.216 1181.2182 1181.2182 5000 -7525.8558 -7525.8558 -7601.2087 -7601.2087 291.62369 291.62369 24045.637 24045.637 -1894.3853 -1894.3853 Loop time of 43.225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.007 hours/ns, 23.135 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.591 | 42.591 | 42.591 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1926 | 0.1926 | 0.1926 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3578 | 0.3578 | 0.3578 | 0.0 | 0.83 Other | | 0.08317 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632718 ave 632718 max 632718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632718 Ave neighs/atom = 316.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.072223555791, Press = -662.603628866953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7525.8558 -7525.8558 -7601.2087 -7601.2087 291.62369 291.62369 24045.637 24045.637 -1894.3853 -1894.3853 6000 -7525.0451 -7525.0451 -7599.4815 -7599.4815 288.07689 288.07689 24025.135 24025.135 85.191316 85.191316 Loop time of 45.2288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.910 ns/day, 12.564 hours/ns, 22.110 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.78 | 44.78 | 44.78 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.64 Other | | 0.02989 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632512 ave 632512 max 632512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632512 Ave neighs/atom = 316.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01630953881, Press = 82.4710715194828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7525.0451 -7525.0451 -7599.4815 -7599.4815 288.07689 288.07689 24025.135 24025.135 85.191316 85.191316 7000 -7521.8574 -7521.8574 -7599.4269 -7599.4269 300.20186 300.20186 24020.546 24020.546 471.02232 471.02232 Loop time of 39.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.208 ns/day, 10.869 hours/ns, 25.557 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.618 | 38.618 | 38.618 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.43 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24923 | 0.24923 | 0.24923 | 0.0 | 0.64 Other | | 0.09215 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632536 ave 632536 max 632536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632536 Ave neighs/atom = 316.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.98369989391, Press = -18.7431634060496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7521.8574 -7521.8574 -7599.4269 -7599.4269 300.20186 300.20186 24020.546 24020.546 471.02232 471.02232 8000 -7524.7641 -7524.7641 -7600.3862 -7600.3862 292.66549 292.66549 24028.692 24028.692 -322.69201 -322.69201 Loop time of 41.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.412 hours/ns, 24.341 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.468 | 40.468 | 40.468 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.45288 | 0.45288 | 0.45288 | 0.0 | 1.10 Other | | 0.01668 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633466 ave 633466 max 633466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633466 Ave neighs/atom = 316.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009968282464, Press = 5.63274661345575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7524.7641 -7524.7641 -7600.3862 -7600.3862 292.66549 292.66549 24028.692 24028.692 -322.69201 -322.69201 9000 -7519.098 -7519.098 -7598.1182 -7598.1182 305.81631 305.81631 24023.705 24023.705 569.07381 569.07381 Loop time of 43.8548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.182 hours/ns, 22.803 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.309 | 43.309 | 43.309 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34166 | 0.34166 | 0.34166 | 0.0 | 0.78 Other | | 0.05257 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632332 ave 632332 max 632332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632332 Ave neighs/atom = 316.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.608884577201, Press = -2.70173472796843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7519.098 -7519.098 -7598.1182 -7598.1182 305.81631 305.81631 24023.705 24023.705 569.07381 569.07381 10000 -7522.6275 -7522.6275 -7599.7684 -7599.7684 298.54318 298.54318 24046.056 24046.056 -1579.2848 -1579.2848 Loop time of 41.5822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.049 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.978 | 40.978 | 40.978 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 0.35 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.42936 | 0.42936 | 0.42936 | 0.0 | 1.03 Other | | 0.02996 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632922 ave 632922 max 632922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632922 Ave neighs/atom = 316.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.599087348608, Press = 1.12073299788453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7522.6275 -7522.6275 -7599.7684 -7599.7684 298.54318 298.54318 24046.056 24046.056 -1579.2848 -1579.2848 11000 -7527.509 -7527.509 -7601.4077 -7601.4077 285.99557 285.99557 23985.105 23985.105 2781.7074 2781.7074 Loop time of 40.6506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.292 hours/ns, 24.600 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.162 | 40.162 | 40.162 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35409 | 0.35409 | 0.35409 | 0.0 | 0.87 Other | | 0.02942 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632522 ave 632522 max 632522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632522 Ave neighs/atom = 316.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360615339336, Press = -1.07064349374616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7527.509 -7527.509 -7601.4077 -7601.4077 285.99557 285.99557 23985.105 23985.105 2781.7074 2781.7074 12000 -7524.073 -7524.073 -7600.2936 -7600.2936 294.98161 294.98161 24060.226 24060.226 -2728.1182 -2728.1182 Loop time of 43.159 on 1 procs for 1000 steps with 2000 atoms Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.762 | 42.762 | 42.762 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 0.47 Other | | 0.06892 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635060 ave 635060 max 635060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635060 Ave neighs/atom = 317.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.093926131065, Press = -4.26191248876808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7524.073 -7524.073 -7600.2936 -7600.2936 294.98161 294.98161 24060.226 24060.226 -2728.1182 -2728.1182 13000 -7523.1797 -7523.1797 -7597.5461 -7597.5461 287.80571 287.80571 23998.733 23998.733 2552.7122 2552.7122 Loop time of 39.5125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.976 hours/ns, 25.308 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.926 | 38.926 | 38.926 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37575 | 0.37575 | 0.37575 | 0.0 | 0.95 Other | | 0.04875 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631428 ave 631428 max 631428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631428 Ave neighs/atom = 315.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10901564273, Press = 5.01224859681234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7523.1797 -7523.1797 -7597.5461 -7597.5461 287.80571 287.80571 23998.733 23998.733 2552.7122 2552.7122 14000 -7526.1208 -7526.1208 -7603.822 -7603.822 300.71173 300.71173 24033.057 24033.057 -1268.3435 -1268.3435 Loop time of 43.2219 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.006 hours/ns, 23.136 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.696 | 42.696 | 42.696 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24914 | 0.24914 | 0.24914 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 0.60 Other | | 0.01704 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633622 ave 633622 max 633622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633622 Ave neighs/atom = 316.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.022209082388, Press = -6.21055359356727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7526.1208 -7526.1208 -7603.822 -7603.822 300.71173 300.71173 24033.057 24033.057 -1268.3435 -1268.3435 15000 -7524.2652 -7524.2652 -7599.7015 -7599.7015 291.9462 291.9462 24023.074 24023.074 88.276598 88.276598 Loop time of 44.389 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.892 | 43.892 | 43.892 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29594 | 0.29594 | 0.29594 | 0.0 | 0.67 Other | | 0.01783 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632912 ave 632912 max 632912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632912 Ave neighs/atom = 316.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819539881035, Press = 4.35096498087056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7524.2652 -7524.2652 -7599.7015 -7599.7015 291.9462 291.9462 24023.074 24023.074 88.276598 88.276598 16000 -7525.3715 -7525.3715 -7601.2036 -7601.2036 293.47809 293.47809 24021.321 24021.321 30.107039 30.107039 Loop time of 41.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.370 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.546 | 40.546 | 40.546 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31007 | 0.31007 | 0.31007 | 0.0 | 0.76 Other | | 0.03985 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633556 ave 633556 max 633556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633556 Ave neighs/atom = 316.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90185659275, Press = -1.70295270017226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7525.3715 -7525.3715 -7601.2036 -7601.2036 293.47809 293.47809 24021.321 24021.321 30.107039 30.107039 17000 -7523.2986 -7523.2986 -7598.066 -7598.066 289.35747 289.35747 24028.272 24028.272 185.64427 185.64427 Loop time of 41.5722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30914 | 0.30914 | 0.30914 | 0.0 | 0.74 Other | | 0.09433 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633560 ave 633560 max 633560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633560 Ave neighs/atom = 316.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925152023851, Press = 0.119877285127312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7523.2986 -7523.2986 -7598.066 -7598.066 289.35747 289.35747 24028.272 24028.272 185.64427 185.64427 18000 -7524.2361 -7524.2361 -7599.1646 -7599.1646 289.98092 289.98092 24027.393 24027.393 -149.25673 -149.25673 Loop time of 41.9395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.650 hours/ns, 23.844 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.43 | 41.43 | 41.43 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33928 | 0.33928 | 0.33928 | 0.0 | 0.81 Other | | 0.03325 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631752 ave 631752 max 631752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631752 Ave neighs/atom = 315.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734650744841, Press = -2.293693921801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7524.2361 -7524.2361 -7599.1646 -7599.1646 289.98092 289.98092 24027.393 24027.393 -149.25673 -149.25673 19000 -7526.6616 -7526.6616 -7602.7046 -7602.7046 294.29424 294.29424 24021.581 24021.581 -301.48927 -301.48927 Loop time of 44.598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.423 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.133 | 44.133 | 44.133 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 0.59 Other | | 0.03839 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632952 ave 632952 max 632952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632952 Ave neighs/atom = 316.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685606896229, Press = 3.20764968579376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7526.6616 -7526.6616 -7602.7046 -7602.7046 294.29424 294.29424 24021.581 24021.581 -301.48927 -301.48927 20000 -7523.6388 -7523.6388 -7599.5697 -7599.5697 293.86027 293.86027 24015.079 24015.079 765.2422 765.2422 Loop time of 42.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.837 hours/ns, 23.467 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.099 | 42.099 | 42.099 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23398 | 0.23398 | 0.23398 | 0.0 | 0.55 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24145 | 0.24145 | 0.24145 | 0.0 | 0.57 Other | | 0.03949 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633796 ave 633796 max 633796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633796 Ave neighs/atom = 316.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821750485753, Press = -4.93401311624456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7523.6388 -7523.6388 -7599.5697 -7599.5697 293.86027 293.86027 24015.079 24015.079 765.2422 765.2422 21000 -7523.6315 -7523.6315 -7599.679 -7599.679 294.31137 294.31137 24049.947 24049.947 -1946.2514 -1946.2514 Loop time of 41.8974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.868 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.408 | 41.408 | 41.408 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3143 | 0.3143 | 0.3143 | 0.0 | 0.75 Other | | 0.04212 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634236 ave 634236 max 634236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634236 Ave neighs/atom = 317.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918686351008, Press = 3.06379110442384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7523.6315 -7523.6315 -7599.679 -7599.679 294.31137 294.31137 24049.947 24049.947 -1946.2514 -1946.2514 22000 -7526.1202 -7526.1202 -7599.789 -7599.789 285.10596 285.10596 24004.647 24004.647 1459.2473 1459.2473 Loop time of 40.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.348 hours/ns, 24.478 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.419 | 40.419 | 40.419 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31368 | 0.31368 | 0.31368 | 0.0 | 0.77 Other | | 0.01698 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632132 ave 632132 max 632132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632132 Ave neighs/atom = 316.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040617773564, Press = -2.29058054654662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7526.1202 -7526.1202 -7599.789 -7599.789 285.10596 285.10596 24004.647 24004.647 1459.2473 1459.2473 23000 -7523.5891 -7523.5891 -7599.8728 -7599.8728 295.22582 295.22582 24032.73 24032.73 -585.6348 -585.6348 Loop time of 45.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.505 hours/ns, 22.213 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.471 | 44.471 | 44.471 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.181 | 0.181 | 0.181 | 0.0 | 0.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33689 | 0.33689 | 0.33689 | 0.0 | 0.75 Other | | 0.02982 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634428 ave 634428 max 634428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634428 Ave neighs/atom = 317.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069031041931, Press = 0.340671267594609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7523.5891 -7523.5891 -7599.8728 -7599.8728 295.22582 295.22582 24032.73 24032.73 -585.6348 -585.6348 24000 -7521.8126 -7521.8126 -7597.7577 -7597.7577 293.91552 293.91552 24018.656 24018.656 708.0573 708.0573 Loop time of 44.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.695 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.538 | 43.538 | 43.538 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29734 | 0.29734 | 0.29734 | 0.0 | 0.67 Other | | 0.05897 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632378 ave 632378 max 632378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632378 Ave neighs/atom = 316.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062301239559, Press = -0.966630618432193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7521.8126 -7521.8126 -7597.7577 -7597.7577 293.91552 293.91552 24018.656 24018.656 708.0573 708.0573 25000 -7526.2697 -7526.2697 -7600.998 -7600.998 289.20633 289.20633 24043.709 24043.709 -1804.5928 -1804.5928 Loop time of 43.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.953 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.144 | 43.144 | 43.144 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13612 | 0.13612 | 0.13612 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2442 | 0.2442 | 0.2442 | 0.0 | 0.56 Other | | 0.04208 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634348 ave 634348 max 634348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634348 Ave neighs/atom = 317.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118277358659, Press = -0.955251980752143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7526.2697 -7526.2697 -7600.998 -7600.998 289.20633 289.20633 24043.709 24043.709 -1804.5928 -1804.5928 26000 -7522.3168 -7522.3168 -7599.3298 -7599.3298 298.0484 298.0484 23996.746 23996.746 2284.8048 2284.8048 Loop time of 42.7743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.354 | 42.354 | 42.354 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086325 | 0.086325 | 0.086325 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30434 | 0.30434 | 0.30434 | 0.0 | 0.71 Other | | 0.02983 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632764 ave 632764 max 632764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632764 Ave neighs/atom = 316.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 24024.881899608 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0