# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000789881 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36757.574 -36757.574 -37039.998 -37039.998 273.15 273.15 160187.03 160187.03 1883.2047 1883.2047 1000 -36452.28 -36452.28 -36751.274 -36751.274 289.17614 289.17614 161016.9 161016.9 -718.5582 -718.5582 Loop time of 63.0746 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.521 hours/ns, 15.854 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.261 | 62.261 | 62.261 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.21 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.60196 | 0.60196 | 0.60196 | 0.0 | 0.95 Other | | 0.07756 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36452.28 -36452.28 -36751.274 -36751.274 289.17614 289.17614 161016.9 161016.9 -718.5582 -718.5582 2000 -36481.545 -36481.545 -36753.311 -36753.311 262.84206 262.84206 160853.63 160853.63 155.38328 155.38328 Loop time of 69.8209 on 1 procs for 1000 steps with 8000 atoms Performance: 1.237 ns/day, 19.395 hours/ns, 14.322 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.001 | 69.001 | 69.001 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.53265 | 0.53265 | 0.53265 | 0.0 | 0.76 Other | | 0.1177 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272384 ave 272384 max 272384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272384 Ave neighs/atom = 34.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36481.545 -36481.545 -36753.311 -36753.311 262.84206 262.84206 160853.63 160853.63 155.38328 155.38328 3000 -36467.958 -36467.958 -36758.707 -36758.707 281.20119 281.20119 160862.07 160862.07 178.21681 178.21681 Loop time of 68.8585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.255 ns/day, 19.127 hours/ns, 14.523 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.013 | 68.013 | 68.013 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.61334 | 0.61334 | 0.61334 | 0.0 | 0.89 Other | | 0.07722 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272492 ave 272492 max 272492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272492 Ave neighs/atom = 34.0615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36467.958 -36467.958 -36758.707 -36758.707 281.20119 281.20119 160862.07 160862.07 178.21681 178.21681 4000 -36472.917 -36472.917 -36748.415 -36748.415 266.45108 266.45108 160948.34 160948.34 -433.43728 -433.43728 Loop time of 67.5989 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.777 hours/ns, 14.793 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.576 | 66.576 | 66.576 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.85156 | 0.85156 | 0.85156 | 0.0 | 1.26 Other | | 0.05758 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272410 ave 272410 max 272410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272410 Ave neighs/atom = 34.0513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36472.917 -36472.917 -36748.415 -36748.415 266.45108 266.45108 160948.34 160948.34 -433.43728 -433.43728 5000 -36475.08 -36475.08 -36762.806 -36762.806 278.27784 278.27784 160780.04 160780.04 654.28619 654.28619 Loop time of 67.7595 on 1 procs for 1000 steps with 8000 atoms Performance: 1.275 ns/day, 18.822 hours/ns, 14.758 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.784 | 66.784 | 66.784 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22471 | 0.22471 | 0.22471 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.65357 | 0.65357 | 0.65357 | 0.0 | 0.96 Other | | 0.0974 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272528 ave 272528 max 272528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272528 Ave neighs/atom = 34.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.20788943722, Press = -42.2372400945789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36475.08 -36475.08 -36762.806 -36762.806 278.27784 278.27784 160780.04 160780.04 654.28619 654.28619 6000 -36467.827 -36467.827 -36750.139 -36750.139 273.04223 273.04223 161014.86 161014.86 -822.48458 -822.48458 Loop time of 65.1434 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.179 | 64.179 | 64.179 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095051 | 0.095051 | 0.095051 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.81119 | 0.81119 | 0.81119 | 0.0 | 1.25 Other | | 0.05766 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272420 ave 272420 max 272420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272420 Ave neighs/atom = 34.0525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856273192144, Press = -31.6946137614525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36467.827 -36467.827 -36750.139 -36750.139 273.04223 273.04223 161014.86 161014.86 -822.48458 -822.48458 7000 -36477.36 -36477.36 -36770.053 -36770.053 283.08259 283.08259 160873.5 160873.5 4.3499217 4.3499217 Loop time of 67.1126 on 1 procs for 1000 steps with 8000 atoms Performance: 1.287 ns/day, 18.642 hours/ns, 14.900 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.22 | 66.22 | 66.22 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.63968 | 0.63968 | 0.63968 | 0.0 | 0.95 Other | | 0.0779 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272378 ave 272378 max 272378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272378 Ave neighs/atom = 34.0472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.016867267244, Press = 6.67497343987186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36477.36 -36477.36 -36770.053 -36770.053 283.08259 283.08259 160873.5 160873.5 4.3499217 4.3499217 8000 -36468.322 -36468.322 -36741.849 -36741.849 264.54509 264.54509 160852.36 160852.36 278.38052 278.38052 Loop time of 66.8469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.293 ns/day, 18.569 hours/ns, 14.960 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.973 | 65.973 | 65.973 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65024 | 0.65024 | 0.65024 | 0.0 | 0.97 Other | | 0.09755 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272342 ave 272342 max 272342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272342 Ave neighs/atom = 34.0427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.103994088476, Press = -5.62535256780808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36468.322 -36468.322 -36741.849 -36741.849 264.54509 264.54509 160852.36 160852.36 278.38052 278.38052 9000 -36474.557 -36474.557 -36755.965 -36755.965 272.16768 272.16768 160945.07 160945.07 -418.21831 -418.21831 Loop time of 65.0207 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.061 hours/ns, 15.380 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.221 | 64.221 | 64.221 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06976 | 0.06976 | 0.06976 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.67184 | 0.67184 | 0.67184 | 0.0 | 1.03 Other | | 0.05802 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272594 ave 272594 max 272594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272594 Ave neighs/atom = 34.0742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.062253903988, Press = -1.59713645229764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36474.557 -36474.557 -36755.965 -36755.965 272.16768 272.16768 160945.07 160945.07 -418.21831 -418.21831 10000 -36473.957 -36473.957 -36759.12 -36759.12 275.79981 275.79981 160806.55 160806.55 492.87895 492.87895 Loop time of 69.1951 on 1 procs for 1000 steps with 8000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.293 | 68.293 | 68.293 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074955 | 0.074955 | 0.074955 | 0.0 | 0.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.76277 | 0.76277 | 0.76277 | 0.0 | 1.10 Other | | 0.06427 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272434 ave 272434 max 272434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272434 Ave neighs/atom = 34.0543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.143520254076, Press = -0.773215530954024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36473.957 -36473.957 -36759.12 -36759.12 275.79981 275.79981 160806.55 160806.55 492.87895 492.87895 11000 -36465.726 -36465.726 -36750.229 -36750.229 275.1605 275.1605 160966.1 160966.1 -495.07315 -495.07315 Loop time of 66.4976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.299 ns/day, 18.472 hours/ns, 15.038 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.726 | 65.726 | 65.726 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.60907 | 0.60907 | 0.60907 | 0.0 | 0.92 Other | | 0.05776 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272484 ave 272484 max 272484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272484 Ave neighs/atom = 34.0605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.226833609934, Press = -4.8033700690516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36465.726 -36465.726 -36750.229 -36750.229 275.1605 275.1605 160966.1 160966.1 -495.07315 -495.07315 12000 -36472.695 -36472.695 -36762.733 -36762.733 280.51383 280.51383 160912.45 160912.45 -191.76747 -191.76747 Loop time of 63.6544 on 1 procs for 1000 steps with 8000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.866 | 62.866 | 62.866 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076372 | 0.076372 | 0.076372 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.65314 | 0.65314 | 0.65314 | 0.0 | 1.03 Other | | 0.05859 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272434 ave 272434 max 272434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272434 Ave neighs/atom = 34.0543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330249631933, Press = 2.84647838514415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36472.695 -36472.695 -36762.733 -36762.733 280.51383 280.51383 160912.45 160912.45 -191.76747 -191.76747 13000 -36473.585 -36473.585 -36752.698 -36752.698 269.94757 269.94757 160832.1 160832.1 368.9636 368.9636 Loop time of 60.7515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.422 ns/day, 16.875 hours/ns, 16.461 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.995 | 59.995 | 59.995 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56346 | 0.56346 | 0.56346 | 0.0 | 0.93 Other | | 0.05768 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272312 ave 272312 max 272312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272312 Ave neighs/atom = 34.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42036685043, Press = -2.1336209537617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36473.585 -36473.585 -36752.698 -36752.698 269.94757 269.94757 160832.1 160832.1 368.9636 368.9636 14000 -36466.301 -36466.301 -36753.084 -36753.084 277.36634 277.36634 160942.44 160942.44 -318.6448 -318.6448 Loop time of 67.3372 on 1 procs for 1000 steps with 8000 atoms Performance: 1.283 ns/day, 18.705 hours/ns, 14.851 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.534 | 66.534 | 66.534 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094243 | 0.094243 | 0.094243 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.61126 | 0.61126 | 0.61126 | 0.0 | 0.91 Other | | 0.09755 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272466 ave 272466 max 272466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272466 Ave neighs/atom = 34.0583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411954930564, Press = -0.874975873536094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36466.301 -36466.301 -36753.084 -36753.084 277.36634 277.36634 160942.44 160942.44 -318.6448 -318.6448 15000 -36472.025 -36472.025 -36753.015 -36753.015 271.76291 271.76291 160838.32 160838.32 350.94831 350.94831 Loop time of 71.9616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.989 hours/ns, 13.896 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.122 | 71.122 | 71.122 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073994 | 0.073994 | 0.073994 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.70795 | 0.70795 | 0.70795 | 0.0 | 0.98 Other | | 0.05732 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272388 ave 272388 max 272388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272388 Ave neighs/atom = 34.0485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53034082257, Press = -0.318726106976476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36472.025 -36472.025 -36753.015 -36753.015 271.76291 271.76291 160838.32 160838.32 350.94831 350.94831 16000 -36468.064 -36468.064 -36746.143 -36746.143 268.94715 268.94715 160925.67 160925.67 -236.75398 -236.75398 Loop time of 72.3348 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.093 hours/ns, 13.825 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.355 | 71.355 | 71.355 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.74797 | 0.74797 | 0.74797 | 0.0 | 1.03 Other | | 0.05733 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272422 ave 272422 max 272422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272422 Ave neighs/atom = 34.0528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.518351449875, Press = -2.28353595796689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36468.064 -36468.064 -36746.143 -36746.143 268.94715 268.94715 160925.67 160925.67 -236.75398 -236.75398 17000 -36472.5 -36472.5 -36757.532 -36757.532 275.67281 275.67281 160946.46 160946.46 -415.23608 -415.23608 Loop time of 73.1784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.181 ns/day, 20.327 hours/ns, 13.665 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.164 | 72.164 | 72.164 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78256 | 0.78256 | 0.78256 | 0.0 | 1.07 Other | | 0.07755 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272484 ave 272484 max 272484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272484 Ave neighs/atom = 34.0605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.484117877546, Press = 1.37541312313011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36472.5 -36472.5 -36757.532 -36757.532 275.67281 275.67281 160946.46 160946.46 -415.23608 -415.23608 18000 -36464.071 -36464.071 -36743.655 -36743.655 270.40397 270.40397 160785.79 160785.79 756.08265 756.08265 Loop time of 73.9458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.541 hours/ns, 13.523 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.043 | 73.043 | 73.043 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69078 | 0.69078 | 0.69078 | 0.0 | 0.93 Other | | 0.03734 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272400 ave 272400 max 272400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272400 Ave neighs/atom = 34.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.525249379777, Press = -1.44109517465683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36464.071 -36464.071 -36743.655 -36743.655 270.40397 270.40397 160785.79 160785.79 756.08265 756.08265 19000 -36471.914 -36471.914 -36759.145 -36759.145 277.79842 277.79842 160995.4 160995.4 -741.30296 -741.30296 Loop time of 73.964 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.546 hours/ns, 13.520 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.969 | 72.969 | 72.969 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093819 | 0.093819 | 0.093819 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.79247 | 0.79247 | 0.79247 | 0.0 | 1.07 Other | | 0.1082 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272510 ave 272510 max 272510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272510 Ave neighs/atom = 34.0637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.516775196455, Press = -0.783928340019586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36471.914 -36471.914 -36759.145 -36759.145 277.79842 277.79842 160995.4 160995.4 -741.30296 -741.30296 20000 -36470.559 -36470.559 -36756.688 -36756.688 276.73336 276.73336 160815.56 160815.56 479.35691 479.35691 Loop time of 73.0318 on 1 procs for 1000 steps with 8000 atoms Performance: 1.183 ns/day, 20.287 hours/ns, 13.693 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.253 | 72.253 | 72.253 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58759 | 0.58759 | 0.58759 | 0.0 | 0.80 Other | | 0.07728 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272438 ave 272438 max 272438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272438 Ave neighs/atom = 34.0547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.519861909602, Press = 0.228650736092642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36470.559 -36470.559 -36756.688 -36756.688 276.73336 276.73336 160815.56 160815.56 479.35691 479.35691 21000 -36470.355 -36470.355 -36753.711 -36753.711 274.05186 274.05186 160905.62 160905.62 -108.69362 -108.69362 Loop time of 71.9374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.983 hours/ns, 13.901 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.017 | 71.017 | 71.017 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093313 | 0.093313 | 0.093313 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.67055 | 0.67055 | 0.67055 | 0.0 | 0.93 Other | | 0.1568 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272470 ave 272470 max 272470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272470 Ave neighs/atom = 34.0588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.456924480238, Press = -1.48264374219737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36470.355 -36470.355 -36753.711 -36753.711 274.05186 274.05186 160905.62 160905.62 -108.69362 -108.69362 22000 -36478.459 -36478.459 -36762.518 -36762.518 274.73077 274.73077 160930.68 160930.68 -365.08763 -365.08763 Loop time of 74.4239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.673 hours/ns, 13.437 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.495 | 73.495 | 73.495 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.62816 | 0.62816 | 0.62816 | 0.0 | 0.84 Other | | 0.1472 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272450 ave 272450 max 272450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272450 Ave neighs/atom = 34.0562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416772444595, Press = 0.417647846875678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36478.459 -36478.459 -36762.518 -36762.518 274.73077 274.73077 160930.68 160930.68 -365.08763 -365.08763 23000 -36472.164 -36472.164 -36754.193 -36754.193 272.76875 272.76875 160718.33 160718.33 1136.7829 1136.7829 Loop time of 73.0644 on 1 procs for 1000 steps with 8000 atoms Performance: 1.183 ns/day, 20.296 hours/ns, 13.687 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.326 | 72.326 | 72.326 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094326 | 0.094326 | 0.094326 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58717 | 0.58717 | 0.58717 | 0.0 | 0.80 Other | | 0.0571 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272342 ave 272342 max 272342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272342 Ave neighs/atom = 34.0427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374058052891, Press = -0.929875396349942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36472.164 -36472.164 -36754.193 -36754.193 272.76875 272.76875 160718.33 160718.33 1136.7829 1136.7829 24000 -36465.447 -36465.447 -36753.236 -36753.236 278.33847 278.33847 161042.6 161042.6 -997.99825 -997.99825 Loop time of 72.9974 on 1 procs for 1000 steps with 8000 atoms Performance: 1.184 ns/day, 20.277 hours/ns, 13.699 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.05 | 72.05 | 72.05 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72761 | 0.72761 | 0.72761 | 0.0 | 1.00 Other | | 0.1065 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272432 ave 272432 max 272432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272432 Ave neighs/atom = 34.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.360078015255, Press = -0.865970315606155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36465.447 -36465.447 -36753.236 -36753.236 278.33847 278.33847 161042.6 161042.6 -997.99825 -997.99825 25000 -36472.935 -36472.935 -36754.875 -36754.875 272.68203 272.68203 160842.72 160842.72 284.9303 284.9303 Loop time of 70.0715 on 1 procs for 1000 steps with 8000 atoms Performance: 1.233 ns/day, 19.464 hours/ns, 14.271 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.168 | 69.168 | 69.168 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093984 | 0.093984 | 0.093984 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.73213 | 0.73213 | 0.73213 | 0.0 | 1.04 Other | | 0.07705 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272392 ave 272392 max 272392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272392 Ave neighs/atom = 34.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384926567941, Press = 0.0904966234648457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36472.935 -36472.935 -36754.875 -36754.875 272.68203 272.68203 160842.72 160842.72 284.9303 284.9303 26000 -36469.832 -36469.832 -36754.268 -36754.268 275.09593 275.09593 160886.75 160886.75 25.914413 25.914413 Loop time of 69.7995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.238 ns/day, 19.389 hours/ns, 14.327 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.852 | 68.852 | 68.852 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63606 | 0.63606 | 0.63606 | 0.0 | 0.91 Other | | 0.1268 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272470 ave 272470 max 272470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272470 Ave neighs/atom = 34.0588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43518985634, Press = -0.862161384066175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36469.832 -36469.832 -36754.268 -36754.268 275.09593 275.09593 160886.75 160886.75 25.914413 25.914413 27000 -36469.115 -36469.115 -36756.571 -36756.571 278.01736 278.01736 160941.1 160941.1 -349.6506 -349.6506 Loop time of 67.733 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.815 hours/ns, 14.764 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.782 | 66.782 | 66.782 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094164 | 0.094164 | 0.094164 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.74866 | 0.74866 | 0.74866 | 0.0 | 1.11 Other | | 0.1078 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272466 ave 272466 max 272466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272466 Ave neighs/atom = 34.0583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420353346116, Press = 0.0251901177820489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36469.115 -36469.115 -36756.571 -36756.571 278.01736 278.01736 160941.1 160941.1 -349.6506 -349.6506 28000 -36474.98 -36474.98 -36757.363 -36757.363 273.11051 273.11051 160723.24 160723.24 1061.2784 1061.2784 Loop time of 66.3149 on 1 procs for 1000 steps with 8000 atoms Performance: 1.303 ns/day, 18.421 hours/ns, 15.080 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.577 | 65.577 | 65.577 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56649 | 0.56649 | 0.56649 | 0.0 | 0.85 Other | | 0.06765 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272394 ave 272394 max 272394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272394 Ave neighs/atom = 34.0493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.431801063947, Press = -0.473868812215876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36474.98 -36474.98 -36757.363 -36757.363 273.11051 273.11051 160723.24 160723.24 1061.2784 1061.2784 29000 -36470.214 -36470.214 -36752.811 -36752.811 273.31729 273.31729 161092.02 161092.02 -1354.5109 -1354.5109 Loop time of 63.0992 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.528 hours/ns, 15.848 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.278 | 62.278 | 62.278 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083353 | 0.083353 | 0.083353 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65947 | 0.65947 | 0.65947 | 0.0 | 1.05 Other | | 0.07825 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272468 ave 272468 max 272468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272468 Ave neighs/atom = 34.0585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426877687694, Press = -1.06345070393346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36470.214 -36470.214 -36752.811 -36752.811 273.31729 273.31729 161092.02 161092.02 -1354.5109 -1354.5109 30000 -36470.855 -36470.855 -36755.005 -36755.005 274.81957 274.81957 160828.14 160828.14 413.13281 413.13281 Loop time of 63.0838 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.523 hours/ns, 15.852 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.349 | 62.349 | 62.349 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052859 | 0.052859 | 0.052859 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62562 | 0.62562 | 0.62562 | 0.0 | 0.99 Other | | 0.05645 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272436 ave 272436 max 272436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272436 Ave neighs/atom = 34.0545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436250402504, Press = 0.53666690961444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36470.855 -36470.855 -36755.005 -36755.005 274.81957 274.81957 160828.14 160828.14 413.13281 413.13281 31000 -36474.306 -36474.306 -36756.461 -36756.461 272.88986 272.88986 160865.57 160865.57 102.31261 102.31261 Loop time of 61.2264 on 1 procs for 1000 steps with 8000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.509 | 60.509 | 60.509 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073514 | 0.073514 | 0.073514 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58693 | 0.58693 | 0.58693 | 0.0 | 0.96 Other | | 0.05733 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272432 ave 272432 max 272432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272432 Ave neighs/atom = 34.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.478234405192, Press = -0.853161856997445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36474.306 -36474.306 -36756.461 -36756.461 272.88986 272.88986 160865.57 160865.57 102.31261 102.31261 32000 -36471.897 -36471.897 -36753.128 -36753.128 271.99531 271.99531 160942.92 160942.92 -366.60983 -366.60983 Loop time of 68.3304 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.981 hours/ns, 14.635 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.498 | 67.498 | 67.498 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66005 | 0.66005 | 0.66005 | 0.0 | 0.97 Other | | 0.05759 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272430 ave 272430 max 272430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272430 Ave neighs/atom = 34.0538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.481061527445, Press = -0.00431311270634686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36471.897 -36471.897 -36753.128 -36753.128 271.99531 271.99531 160942.92 160942.92 -366.60983 -366.60983 33000 -36470.647 -36470.647 -36755.983 -36755.983 275.96616 275.96616 160822.79 160822.79 430.35435 430.35435 Loop time of 73.2227 on 1 procs for 1000 steps with 8000 atoms Performance: 1.180 ns/day, 20.340 hours/ns, 13.657 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.225 | 72.225 | 72.225 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073596 | 0.073596 | 0.073596 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86781 | 0.86781 | 0.86781 | 0.0 | 1.19 Other | | 0.0567 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272420 ave 272420 max 272420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272420 Ave neighs/atom = 34.0525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432272873892, Press = -0.267018526143832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36470.647 -36470.647 -36755.983 -36755.983 275.96616 275.96616 160822.79 160822.79 430.35435 430.35435 34000 -36474.385 -36474.385 -36754.711 -36754.711 271.1211 271.1211 160961.33 160961.33 -511.73311 -511.73311 Loop time of 70.9805 on 1 procs for 1000 steps with 8000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.106 | 70.106 | 70.106 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094042 | 0.094042 | 0.094042 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.70609 | 0.70609 | 0.70609 | 0.0 | 0.99 Other | | 0.07405 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272482 ave 272482 max 272482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272482 Ave neighs/atom = 34.0603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398282612106, Press = -0.515804256772159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36474.385 -36474.385 -36754.711 -36754.711 271.1211 271.1211 160961.33 160961.33 -511.73311 -511.73311 35000 -36476.253 -36476.253 -36754.659 -36754.659 269.2644 269.2644 160809.61 160809.61 485.28723 485.28723 Loop time of 70.6538 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.626 hours/ns, 14.154 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.745 | 69.745 | 69.745 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69889 | 0.69889 | 0.69889 | 0.0 | 0.99 Other | | 0.07709 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272396 ave 272396 max 272396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272396 Ave neighs/atom = 34.0495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408679980017, Press = 0.636374841111041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36476.253 -36476.253 -36754.659 -36754.659 269.2644 269.2644 160809.61 160809.61 485.28723 485.28723 36000 -36474.68 -36474.68 -36757.262 -36757.262 273.30344 273.30344 160847.06 160847.06 236.78269 236.78269 Loop time of 68.9556 on 1 procs for 1000 steps with 8000 atoms Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.137 | 68.137 | 68.137 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64765 | 0.64765 | 0.64765 | 0.0 | 0.94 Other | | 0.03695 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272424 ave 272424 max 272424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272424 Ave neighs/atom = 34.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.388758927728, Press = -1.00241225459005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36474.68 -36474.68 -36757.262 -36757.262 273.30344 273.30344 160847.06 160847.06 236.78269 236.78269 37000 -36472.294 -36472.294 -36750.666 -36750.666 269.23051 269.23051 160943.43 160943.43 -371.79518 -371.79518 Loop time of 64.9943 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.172 | 64.172 | 64.172 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073848 | 0.073848 | 0.073848 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63076 | 0.63076 | 0.63076 | 0.0 | 0.97 Other | | 0.1176 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272470 ave 272470 max 272470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272470 Ave neighs/atom = 34.0588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.38226188944, Press = 0.010361469895017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36472.294 -36472.294 -36750.666 -36750.666 269.23051 269.23051 160943.43 160943.43 -371.79518 -371.79518 38000 -36471.921 -36471.921 -36757.923 -36757.923 276.6106 276.6106 160826.71 160826.71 399.03514 399.03514 Loop time of 64.0124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.292 | 63.292 | 63.292 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56051 | 0.56051 | 0.56051 | 0.0 | 0.88 Other | | 0.07657 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272390 ave 272390 max 272390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272390 Ave neighs/atom = 34.0487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364275276034, Press = -0.168390826853468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36471.921 -36471.921 -36757.923 -36757.923 276.6106 276.6106 160826.71 160826.71 399.03514 399.03514 39000 -36477.126 -36477.126 -36758.89 -36758.89 272.5117 272.5117 160935.83 160935.83 -380.04542 -380.04542 Loop time of 63.7722 on 1 procs for 1000 steps with 8000 atoms Performance: 1.355 ns/day, 17.715 hours/ns, 15.681 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.002 | 63.002 | 63.002 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.57997 | 0.57997 | 0.57997 | 0.0 | 0.91 Other | | 0.07657 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272434 ave 272434 max 272434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272434 Ave neighs/atom = 34.0543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364817937373, Press = -0.429431978292743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36477.126 -36477.126 -36758.89 -36758.89 272.5117 272.5117 160935.83 160935.83 -380.04542 -380.04542 40000 -36470.908 -36470.908 -36755.607 -36755.607 275.35021 275.35021 160862.62 160862.62 167.78331 167.78331 Loop time of 64.0618 on 1 procs for 1000 steps with 8000 atoms Performance: 1.349 ns/day, 17.795 hours/ns, 15.610 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.39 | 63.39 | 63.39 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083948 | 0.083948 | 0.083948 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55086 | 0.55086 | 0.55086 | 0.0 | 0.86 Other | | 0.03654 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272364 ave 272364 max 272364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272364 Ave neighs/atom = 34.0455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332441035422, Press = 0.233444747034859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36470.908 -36470.908 -36755.607 -36755.607 275.35021 275.35021 160862.62 160862.62 167.78331 167.78331 41000 -36478.493 -36478.493 -36755.834 -36755.834 268.23304 268.23304 160823.95 160823.95 379.64401 379.64401 Loop time of 64.2006 on 1 procs for 1000 steps with 8000 atoms Performance: 1.346 ns/day, 17.834 hours/ns, 15.576 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.47 | 63.47 | 63.47 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09251 | 0.09251 | 0.09251 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54041 | 0.54041 | 0.54041 | 0.0 | 0.84 Other | | 0.09733 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272470 ave 272470 max 272470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272470 Ave neighs/atom = 34.0588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303098698621, Press = -0.726316552811105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36478.493 -36478.493 -36755.834 -36755.834 268.23304 268.23304 160823.95 160823.95 379.64401 379.64401 42000 -36473.125 -36473.125 -36755.814 -36755.814 273.40619 273.40619 161100.97 161100.97 -1440.4277 -1440.4277 Loop time of 76.1579 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.155 hours/ns, 13.131 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.048 | 75.048 | 75.048 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.87764 | 0.87764 | 0.87764 | 0.0 | 1.15 Other | | 0.09778 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272470 ave 272470 max 272470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272470 Ave neighs/atom = 34.0588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311898550381, Press = 0.267490602487442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36473.125 -36473.125 -36755.814 -36755.814 273.40619 273.40619 161100.97 161100.97 -1440.4277 -1440.4277 43000 -36472.572 -36472.572 -36754.169 -36754.169 272.34985 272.34985 160737.82 160737.82 994.73648 994.73648 Loop time of 73.8578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.516 hours/ns, 13.540 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.988 | 72.988 | 72.988 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093491 | 0.093491 | 0.093491 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59827 | 0.59827 | 0.59827 | 0.0 | 0.81 Other | | 0.1777 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272382 ave 272382 max 272382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272382 Ave neighs/atom = 34.0478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 160886.702606595 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0