# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9200811892747867*${_u_distance} variable latticeconst_converted equal 3.9200811892747867*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92008118927479 Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473976 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60240.0308381353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*1*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60240.0308381353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60240.0308381353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22938.793 -22938.793 -23079.988 -23079.988 273.15 273.15 60240.031 60240.031 2503.7312 2503.7312 1000 -22775.527 -22775.527 -22920.645 -22920.645 280.74062 280.74062 60933.903 60933.903 -3094.3745 -3094.3745 Loop time of 22.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.350 hours/ns, 43.744 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.446 | 22.446 | 22.446 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07225 | 0.07225 | 0.07225 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28104 | 0.28104 | 0.28104 | 0.0 | 1.23 Other | | 0.06092 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22775.527 -22775.527 -22920.645 -22920.645 280.74062 280.74062 60933.903 60933.903 -3094.3745 -3094.3745 2000 -22794.827 -22794.827 -22925.628 -22925.628 253.04298 253.04298 60881.857 60881.857 -1915.61 -1915.61 Loop time of 23.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 3.695 ns/day, 6.496 hours/ns, 42.763 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.758 | 22.758 | 22.758 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37171 | 0.37171 | 0.37171 | 0.0 | 1.59 Other | | 0.1413 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571236 ave 571236 max 571236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571236 Ave neighs/atom = 142.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22794.827 -22794.827 -22925.628 -22925.628 253.04298 253.04298 60881.857 60881.857 -1915.61 -1915.61 3000 -22783.904 -22783.904 -22928.254 -22928.254 279.25429 279.25429 60858.569 60858.569 -1045.5803 -1045.5803 Loop time of 20.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.368 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.34 | 20.34 | 20.34 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053787 | 0.053787 | 0.053787 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2599 | 0.2599 | 0.2599 | 0.0 | 1.26 Other | | 0.02107 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570848 ave 570848 max 570848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570848 Ave neighs/atom = 142.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22783.904 -22783.904 -22928.254 -22928.254 279.25429 279.25429 60858.569 60858.569 -1045.5803 -1045.5803 4000 -22793.126 -22793.126 -22932.29 -22932.29 269.2218 269.2218 60824.064 60824.064 -310.50472 -310.50472 Loop time of 21.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.415 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.209 | 21.209 | 21.209 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.93 Other | | 0.02107 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570944 ave 570944 max 570944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570944 Ave neighs/atom = 142.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22793.126 -22793.126 -22932.29 -22932.29 269.2218 269.2218 60824.064 60824.064 -310.50472 -310.50472 5000 -22791.285 -22791.285 -22927.684 -22927.684 263.8733 263.8733 60847.103 60847.103 -708.15274 -708.15274 Loop time of 20.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.693 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.726 | 19.726 | 19.726 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 1.20 Other | | 0.02128 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570528 ave 570528 max 570528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570528 Ave neighs/atom = 142.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.396529887694, Press = 82.1371899043138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22791.285 -22791.285 -22927.684 -22927.684 263.8733 263.8733 60847.103 60847.103 -708.15274 -708.15274 6000 -22790.823 -22790.823 -22930.999 -22930.999 271.17971 271.17971 60837.397 60837.397 -795.22555 -795.22555 Loop time of 23.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.785 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.471 | 23.471 | 23.471 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28513 | 0.28513 | 0.28513 | 0.0 | 1.19 Other | | 0.04156 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571148 ave 571148 max 571148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571148 Ave neighs/atom = 142.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.055049146598, Press = 22.9150579704956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22790.823 -22790.823 -22930.999 -22930.999 271.17971 271.17971 60837.397 60837.397 -795.22555 -795.22555 7000 -22789.87 -22789.87 -22931.171 -22931.171 273.35453 273.35453 60862.453 60862.453 -1751.8161 -1751.8161 Loop time of 25.3696 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.047 hours/ns, 39.417 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.808 | 24.808 | 24.808 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37682 | 0.37682 | 0.37682 | 0.0 | 1.49 Other | | 0.08145 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570902 ave 570902 max 570902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570902 Ave neighs/atom = 142.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.336731296651, Press = 18.2903753182893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22789.87 -22789.87 -22931.171 -22931.171 273.35453 273.35453 60862.453 60862.453 -1751.8161 -1751.8161 8000 -22786.743 -22786.743 -22929.901 -22929.901 276.94976 276.94976 60862.237 60862.237 -1493.6757 -1493.6757 Loop time of 25.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.011 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.02 | 25.02 | 25.02 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45751 | 0.45751 | 0.45751 | 0.0 | 1.78 Other | | 0.04135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570832 ave 570832 max 570832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570832 Ave neighs/atom = 142.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.216550991144, Press = 7.25805828149853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22786.743 -22786.743 -22929.901 -22929.901 276.94976 276.94976 60862.237 60862.237 -1493.6757 -1493.6757 9000 -22791.296 -22791.296 -22931.205 -22931.205 270.66344 270.66344 60861.907 60861.907 -1722.8324 -1722.8324 Loop time of 25.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.159 hours/ns, 38.801 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.201 | 25.201 | 25.201 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073288 | 0.073288 | 0.073288 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4076 | 0.4076 | 0.4076 | 0.0 | 1.58 Other | | 0.09112 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570672 ave 570672 max 570672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570672 Ave neighs/atom = 142.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.899088826442, Press = 4.99946448500295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22791.296 -22791.296 -22931.205 -22931.205 270.66344 270.66344 60861.907 60861.907 -1722.8324 -1722.8324 10000 -22789.728 -22789.728 -22930.156 -22930.156 271.66724 271.66724 60850.205 60850.205 -1120.3871 -1120.3871 Loop time of 24.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.516 ns/day, 6.826 hours/ns, 40.693 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.144 | 24.144 | 24.144 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073588 | 0.073588 | 0.073588 | 0.0 | 0.30 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.31608 | 0.31608 | 0.31608 | 0.0 | 1.29 Other | | 0.04116 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570686 ave 570686 max 570686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570686 Ave neighs/atom = 142.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221641861153, Press = 4.01238684819273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22789.728 -22789.728 -22930.156 -22930.156 271.66724 271.66724 60850.205 60850.205 -1120.3871 -1120.3871 11000 -22783.937 -22783.937 -22927.598 -22927.598 277.92056 277.92056 60824.467 60824.467 307.34362 307.34362 Loop time of 25.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.921 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.69 | 24.69 | 24.69 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072941 | 0.072941 | 0.072941 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 1.06 Other | | 0.02119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570628 ave 570628 max 570628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570628 Ave neighs/atom = 142.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.306694103504, Press = -1.25741653613678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22783.937 -22783.937 -22927.598 -22927.598 277.92056 277.92056 60824.467 60824.467 307.34362 307.34362 12000 -22792.266 -22792.266 -22932.315 -22932.315 270.93261 270.93261 60822.992 60822.992 -330.80247 -330.80247 Loop time of 26.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.559 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.981 | 25.981 | 25.981 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09444 | 0.09444 | 0.09444 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50837 | 0.50837 | 0.50837 | 0.0 | 1.91 Other | | 0.04153 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571150 ave 571150 max 571150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571150 Ave neighs/atom = 142.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374698185708, Press = -4.43283096468598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22792.266 -22792.266 -22932.315 -22932.315 270.93261 270.93261 60822.992 60822.992 -330.80247 -330.80247 13000 -22788.796 -22788.796 -22933.008 -22933.008 278.9875 278.9875 60809.118 60809.118 375.88062 375.88062 Loop time of 25.7471 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.152 hours/ns, 38.839 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.365 | 25.365 | 25.365 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093428 | 0.093428 | 0.093428 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26745 | 0.26745 | 0.26745 | 0.0 | 1.04 Other | | 0.02119 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570760 ave 570760 max 570760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570760 Ave neighs/atom = 142.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.226782724947, Press = -3.86587383490577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22788.796 -22788.796 -22933.008 -22933.008 278.9875 278.9875 60809.118 60809.118 375.88062 375.88062 14000 -22790.807 -22790.807 -22932.957 -22932.957 274.99883 274.99883 60793.523 60793.523 884.79054 884.79054 Loop time of 25.829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.345 ns/day, 7.175 hours/ns, 38.716 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.269 | 25.269 | 25.269 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40519 | 0.40519 | 0.40519 | 0.0 | 1.57 Other | | 0.02103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570590 ave 570590 max 570590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570590 Ave neighs/atom = 142.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.211256504889, Press = -3.57898025334865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22790.807 -22790.807 -22932.957 -22932.957 274.99883 274.99883 60793.523 60793.523 884.79054 884.79054 15000 -22790.166 -22790.166 -22933.074 -22933.074 276.4664 276.4664 60808.862 60808.862 236.01407 236.01407 Loop time of 26.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.930 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.923 | 25.923 | 25.923 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093437 | 0.093437 | 0.093437 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28676 | 0.28676 | 0.28676 | 0.0 | 1.09 Other | | 0.06105 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570988 ave 570988 max 570988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570988 Ave neighs/atom = 142.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.249432938463, Press = -2.00517186766109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22790.166 -22790.166 -22933.074 -22933.074 276.4664 276.4664 60808.862 60808.862 236.01407 236.01407 16000 -22788.412 -22788.412 -22932.162 -22932.162 278.09436 278.09436 60821.532 60821.532 -128.69557 -128.69557 Loop time of 23.857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.627 hours/ns, 41.916 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.43 | 23.43 | 23.43 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29663 | 0.29663 | 0.29663 | 0.0 | 1.24 Other | | 0.02124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570722 ave 570722 max 570722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570722 Ave neighs/atom = 142.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239148983441, Press = 0.539118917993469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22788.412 -22788.412 -22932.162 -22932.162 278.09436 278.09436 60821.532 60821.532 -128.69557 -128.69557 17000 -22791.689 -22791.689 -22932.712 -22932.712 272.81853 272.81853 60856.268 60856.268 -1751.3702 -1751.3702 Loop time of 25.1614 on 1 procs for 1000 steps with 4000 atoms Performance: 3.434 ns/day, 6.989 hours/ns, 39.743 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.642 | 24.642 | 24.642 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36377 | 0.36377 | 0.36377 | 0.0 | 1.45 Other | | 0.0214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570600 ave 570600 max 570600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570600 Ave neighs/atom = 142.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.200471869839, Press = 2.13881225068548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22791.689 -22791.689 -22932.712 -22932.712 272.81853 272.81853 60856.268 60856.268 -1751.3702 -1751.3702 18000 -22789.201 -22789.201 -22930.969 -22930.969 274.25896 274.25896 60832.84 60832.84 -404.29175 -404.29175 Loop time of 25.4026 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.366 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.903 | 24.903 | 24.903 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 1.36 Other | | 0.04093 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570136 ave 570136 max 570136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570136 Ave neighs/atom = 142.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.142153537452, Press = 1.08669091096276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22789.201 -22789.201 -22930.969 -22930.969 274.25896 274.25896 60832.84 60832.84 -404.29175 -404.29175 19000 -22789.901 -22789.901 -22929.213 -22929.213 269.50894 269.50894 60846.233 60846.233 -831.92788 -831.92788 Loop time of 23.9947 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.665 hours/ns, 41.676 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.492 | 23.492 | 23.492 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.56 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 1.45 Other | | 0.02118 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571154 ave 571154 max 571154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571154 Ave neighs/atom = 142.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.269224629521, Press = 0.345499071140382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22789.901 -22789.901 -22929.213 -22929.213 269.50894 269.50894 60846.233 60846.233 -831.92788 -831.92788 20000 -22790.872 -22790.872 -22931.549 -22931.549 272.14786 272.14786 60771.498 60771.498 1829.6094 1829.6094 Loop time of 23.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.161 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.245 | 23.245 | 23.245 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074377 | 0.074377 | 0.074377 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3774 | 0.3774 | 0.3774 | 0.0 | 1.59 Other | | 0.02119 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570818 ave 570818 max 570818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570818 Ave neighs/atom = 142.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274970433613, Press = 0.855602973969047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22790.872 -22790.872 -22931.549 -22931.549 272.14786 272.14786 60771.498 60771.498 1829.6094 1829.6094 21000 -22787.648 -22787.648 -22931.205 -22931.205 277.72033 277.72033 60769.297 60769.297 2135.8685 2135.8685 Loop time of 29.013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.059 hours/ns, 34.467 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.571 | 28.571 | 28.571 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052524 | 0.052524 | 0.052524 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32915 | 0.32915 | 0.32915 | 0.0 | 1.13 Other | | 0.06071 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570964 ave 570964 max 570964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570964 Ave neighs/atom = 142.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.275623359886, Press = 0.394451289145766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22787.648 -22787.648 -22931.205 -22931.205 277.72033 277.72033 60769.297 60769.297 2135.8685 2135.8685 22000 -22792.21 -22792.21 -22933.547 -22933.547 273.42425 273.42425 60794.123 60794.123 696.35988 696.35988 Loop time of 28.6584 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.894 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.051 | 28.051 | 28.051 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42339 | 0.42339 | 0.42339 | 0.0 | 1.48 Other | | 0.07107 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571012 ave 571012 max 571012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571012 Ave neighs/atom = 142.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302475823123, Press = -0.293464427366984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22792.21 -22792.21 -22933.547 -22933.547 273.42425 273.42425 60794.123 60794.123 696.35988 696.35988 23000 -22782.748 -22782.748 -22927.921 -22927.921 280.8468 280.8468 60814.918 60814.918 779.35831 779.35831 Loop time of 28.3181 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.866 hours/ns, 35.313 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.729 | 27.729 | 27.729 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39456 | 0.39456 | 0.39456 | 0.0 | 1.39 Other | | 0.04094 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570966 ave 570966 max 570966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570966 Ave neighs/atom = 142.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351898827189, Press = -0.214849091784771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22782.748 -22782.748 -22927.921 -22927.921 280.8468 280.8468 60814.918 60814.918 779.35831 779.35831 24000 -22791.201 -22791.201 -22932.669 -22932.669 273.67848 273.67848 60813.103 60813.103 53.317516 53.317516 Loop time of 27.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.753 hours/ns, 35.830 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.331 | 27.331 | 27.331 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42497 | 0.42497 | 0.42497 | 0.0 | 1.52 Other | | 0.04102 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571524 ave 571524 max 571524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571524 Ave neighs/atom = 142.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409246792656, Press = 0.299114788676075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22791.201 -22791.201 -22932.669 -22932.669 273.67848 273.67848 60813.103 60813.103 53.317516 53.317516 25000 -22785.716 -22785.716 -22932.18 -22932.18 283.34407 283.34407 60856.128 60856.128 -1675.1556 -1675.1556 Loop time of 26.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.219 ns/day, 7.455 hours/ns, 37.260 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.405 | 26.405 | 26.405 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 1.00 Other | | 0.02075 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570826 ave 570826 max 570826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570826 Ave neighs/atom = 142.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427507155053, Press = 0.228918516287338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22785.716 -22785.716 -22932.18 -22932.18 283.34407 283.34407 60856.128 60856.128 -1675.1556 -1675.1556 26000 -22785.453 -22785.453 -22928.077 -22928.077 275.91594 275.91594 60890.876 60890.876 -2576.5502 -2576.5502 Loop time of 26.5712 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.635 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.039 | 26.039 | 26.039 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34357 | 0.34357 | 0.34357 | 0.0 | 1.29 Other | | 0.05473 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570232 ave 570232 max 570232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570232 Ave neighs/atom = 142.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.430596490648, Press = -1.30317468665827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22785.453 -22785.453 -22928.077 -22928.077 275.91594 275.91594 60890.876 60890.876 -2576.5502 -2576.5502 27000 -22788.315 -22788.315 -22931.689 -22931.689 277.3669 277.3669 60855.807 60855.807 -1557.8458 -1557.8458 Loop time of 25.8477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.343 ns/day, 7.180 hours/ns, 38.688 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.35 | 25.35 | 25.35 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.56 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.31296 | 0.31296 | 0.31296 | 0.0 | 1.21 Other | | 0.04115 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570430 ave 570430 max 570430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570430 Ave neighs/atom = 142.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.430046831271, Press = 0.120115161281763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22788.315 -22788.315 -22931.689 -22931.689 277.3669 277.3669 60855.807 60855.807 -1557.8458 -1557.8458 28000 -22786.595 -22786.595 -22927.339 -22927.339 272.27826 272.27826 60856.399 60856.399 -1077.3347 -1077.3347 Loop time of 26.8474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.29 | 26.29 | 26.29 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36336 | 0.36336 | 0.36336 | 0.0 | 1.35 Other | | 0.04084 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570628 ave 570628 max 570628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570628 Ave neighs/atom = 142.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.427830174182, Press = 0.0485666535363414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22786.595 -22786.595 -22927.339 -22927.339 272.27826 272.27826 60856.399 60856.399 -1077.3347 -1077.3347 29000 -22791.278 -22791.278 -22932.181 -22932.181 272.5863 272.5863 60822.705 60822.705 -428.40976 -428.40976 Loop time of 25.9975 on 1 procs for 1000 steps with 4000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.465 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.436 | 25.436 | 25.436 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093135 | 0.093135 | 0.093135 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40768 | 0.40768 | 0.40768 | 0.0 | 1.57 Other | | 0.06103 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571094 ave 571094 max 571094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571094 Ave neighs/atom = 142.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483834824709, Press = 1.77397446659892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22791.278 -22791.278 -22932.181 -22932.181 272.5863 272.5863 60822.705 60822.705 -428.40976 -428.40976 30000 -22791.937 -22791.937 -22931.241 -22931.241 269.49325 269.49325 60821.986 60821.986 -96.954923 -96.954923 Loop time of 23.8265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.618 hours/ns, 41.970 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.319 | 23.319 | 23.319 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 1.61 Other | | 0.04876 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570530 ave 570530 max 570530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570530 Ave neighs/atom = 142.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390680928166, Press = 0.150089937613776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22791.937 -22791.937 -22931.241 -22931.241 269.49325 269.49325 60821.986 60821.986 -96.954923 -96.954923 31000 -22786.71 -22786.71 -22929.261 -22929.261 275.77287 275.77287 60826.971 60826.971 51.735635 51.735635 Loop time of 27.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.766 hours/ns, 35.769 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.482 | 27.482 | 27.482 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.342 | 0.342 | 0.342 | 0.0 | 1.22 Other | | 0.02092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570880 ave 570880 max 570880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570880 Ave neighs/atom = 142.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378137951454, Press = 1.08972418595665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22786.71 -22786.71 -22929.261 -22929.261 275.77287 275.77287 60826.971 60826.971 51.735635 51.735635 32000 -22788.839 -22788.839 -22927.494 -22927.494 268.2365 268.2365 60832.506 60832.506 -29.984008 -29.984008 Loop time of 29.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.147 hours/ns, 34.094 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.77 | 28.77 | 28.77 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19272 | 0.19272 | 0.19272 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34705 | 0.34705 | 0.34705 | 0.0 | 1.18 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571166 ave 571166 max 571166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571166 Ave neighs/atom = 142.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.38054958837, Press = 1.38911170611049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22788.839 -22788.839 -22927.494 -22927.494 268.2365 268.2365 60832.506 60832.506 -29.984008 -29.984008 33000 -22786.812 -22786.812 -22929.921 -22929.921 276.85461 276.85461 60761.686 60761.686 2691.4579 2691.4579 Loop time of 29.1111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.086 hours/ns, 34.351 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.395 | 28.395 | 28.395 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19283 | 0.19283 | 0.19283 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4623 | 0.4623 | 0.4623 | 0.0 | 1.59 Other | | 0.06094 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571368 ave 571368 max 571368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571368 Ave neighs/atom = 142.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373820974153, Press = 2.05089810743746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22786.812 -22786.812 -22929.921 -22929.921 276.85461 276.85461 60761.686 60761.686 2691.4579 2691.4579 34000 -22785.987 -22785.987 -22928.369 -22928.369 275.44867 275.44867 60798.548 60798.548 1385.3537 1385.3537 Loop time of 29.9498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.319 hours/ns, 33.389 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.221 | 29.221 | 29.221 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53528 | 0.53528 | 0.53528 | 0.0 | 1.79 Other | | 0.04104 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571582 ave 571582 max 571582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571582 Ave neighs/atom = 142.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410795555918, Press = 0.840925048570427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22785.987 -22785.987 -22928.369 -22928.369 275.44867 275.44867 60798.548 60798.548 1385.3537 1385.3537 35000 -22793.23 -22793.23 -22931.294 -22931.294 267.09286 267.09286 60808.907 60808.907 514.59253 514.59253 Loop time of 29.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.942 ns/day, 8.159 hours/ns, 34.045 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.715 | 28.715 | 28.715 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17265 | 0.17265 | 0.17265 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42427 | 0.42427 | 0.42427 | 0.0 | 1.44 Other | | 0.06083 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571332 ave 571332 max 571332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571332 Ave neighs/atom = 142.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394936969056, Press = 0.0284226485766229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22793.23 -22793.23 -22931.294 -22931.294 267.09286 267.09286 60808.907 60808.907 514.59253 514.59253 36000 -22786.3 -22786.3 -22930.063 -22930.063 278.11931 278.11931 60801.469 60801.469 931.39407 931.39407 Loop time of 28.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.935 hours/ns, 35.006 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.883 | 27.883 | 27.883 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5209 | 0.5209 | 0.5209 | 0.0 | 1.82 Other | | 0.05073 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571146 ave 571146 max 571146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571146 Ave neighs/atom = 142.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397435580068, Press = -0.654191256542631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22786.3 -22786.3 -22930.063 -22930.063 278.11931 278.11931 60801.469 60801.469 931.39407 931.39407 37000 -22792.778 -22792.778 -22929.78 -22929.78 265.03976 265.03976 60835.454 60835.454 -471.16422 -471.16422 Loop time of 27.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.422 | 27.422 | 27.422 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42122 | 0.42122 | 0.42122 | 0.0 | 1.50 Other | | 0.04057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571114 ave 571114 max 571114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571114 Ave neighs/atom = 142.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.370801402043, Press = 0.570798326954712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22792.778 -22792.778 -22929.78 -22929.78 265.03976 265.03976 60835.454 60835.454 -471.16422 -471.16422 38000 -22788.99 -22788.99 -22929.39 -22929.39 271.61359 271.61359 60829.106 60829.106 -169.48438 -169.48438 Loop time of 26.5623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.647 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.066 | 26.066 | 26.066 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 1.15 Other | | 0.09081 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570980 ave 570980 max 570980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570980 Ave neighs/atom = 142.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360679729356, Press = 0.548077458418499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22788.99 -22788.99 -22929.39 -22929.39 271.61359 271.61359 60829.106 60829.106 -169.48438 -169.48438 39000 -22784.945 -22784.945 -22930.348 -22930.348 281.2927 281.2927 60823.303 60823.303 159.90646 159.90646 Loop time of 27.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.650 hours/ns, 36.310 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.034 | 27.034 | 27.034 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28963 | 0.28963 | 0.28963 | 0.0 | 1.05 Other | | 0.08067 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571000 ave 571000 max 571000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571000 Ave neighs/atom = 142.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.375204923501, Press = 1.31746379203118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22784.945 -22784.945 -22930.348 -22930.348 281.2927 281.2927 60823.303 60823.303 159.90646 159.90646 40000 -22793.752 -22793.752 -22935.349 -22935.349 273.92885 273.92885 60780.447 60780.447 1111.0348 1111.0348 Loop time of 26.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.256 hours/ns, 38.283 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.547 | 25.547 | 25.547 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09292 | 0.09292 | 0.09292 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43995 | 0.43995 | 0.43995 | 0.0 | 1.68 Other | | 0.04092 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571064 ave 571064 max 571064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571064 Ave neighs/atom = 142.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.321433819855, Press = 0.743071585695636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22793.752 -22793.752 -22935.349 -22935.349 273.92885 273.92885 60780.447 60780.447 1111.0348 1111.0348 41000 -22789.649 -22789.649 -22929.313 -22929.313 270.19032 270.19032 60813.262 60813.262 575.09435 575.09435 Loop time of 25.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 3.399 ns/day, 7.060 hours/ns, 39.346 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.794 | 24.794 | 24.794 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 1.50 Other | | 0.04076 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570828 ave 570828 max 570828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570828 Ave neighs/atom = 142.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.297651886357, Press = 0.804755630987507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22789.649 -22789.649 -22929.313 -22929.313 270.19032 270.19032 60813.262 60813.262 575.09435 575.09435 42000 -22792.517 -22792.517 -22932.854 -22932.854 271.49069 271.49069 60822.507 60822.507 -390.81586 -390.81586 Loop time of 27.0337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.196 ns/day, 7.509 hours/ns, 36.991 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.47 | 26.47 | 26.47 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33014 | 0.33014 | 0.33014 | 0.0 | 1.22 Other | | 0.101 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571624 ave 571624 max 571624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571624 Ave neighs/atom = 142.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311918528687, Press = 1.11994271709169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22792.517 -22792.517 -22932.854 -22932.854 271.49069 271.49069 60822.507 60822.507 -390.81586 -390.81586 43000 -22789.201 -22789.201 -22930.139 -22930.139 272.65343 272.65343 60813.813 60813.813 323.73856 323.73856 Loop time of 28.0356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.788 hours/ns, 35.669 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.301 | 27.301 | 27.301 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17236 | 0.17236 | 0.17236 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52167 | 0.52167 | 0.52167 | 0.0 | 1.86 Other | | 0.04077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570656 ave 570656 max 570656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570656 Ave neighs/atom = 142.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 60821.4356356209 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0