# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000745058 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 29.57051 29.57051 -111.62382 -111.62382 273.15 273.15 79482.639 79482.639 1897.4229 1897.4229 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 Loop time of 32.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.791 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.057 | 31.057 | 31.057 | 0.0 | 95.63 Neigh | 0.91259 | 0.91259 | 0.91259 | 0.0 | 2.81 Comm | 0.089438 | 0.089438 | 0.089438 | 0.0 | 0.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.39348 | 0.39348 | 0.39348 | 0.0 | 1.21 Other | | 0.02529 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7399 ave 7399 max 7399 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: 601756 ave 601756 max 601756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601756 Ave neighs/atom = 150.439 Neighbor list builds = 18 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 118.94469 118.94469 -22.013029 -22.013029 272.69226 272.69226 116520.53 116520.53 3775.1089 3775.1089 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 Loop time of 23.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.729 ns/day, 6.436 hours/ns, 43.160 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 94.10 Neigh | 0.78198 | 0.78198 | 0.78198 | 0.0 | 3.38 Comm | 0.082715 | 0.082715 | 0.082715 | 0.0 | 0.36 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.43907 | 0.43907 | 0.43907 | 0.0 | 1.90 Other | | 0.06317 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442188 ave 442188 max 442188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442188 Ave neighs/atom = 110.547 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 119.39526 119.39526 -21.357795 -21.357795 272.29632 272.29632 158432.82 158432.82 1873.4075 1873.4075 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 Loop time of 21.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.920 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.977 | 19.977 | 19.977 | 0.0 | 93.73 Neigh | 0.68713 | 0.68713 | 0.68713 | 0.0 | 3.22 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.44329 | 0.44329 | 0.44329 | 0.0 | 2.08 Other | | 0.0656 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344174 ave 344174 max 344174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344174 Ave neighs/atom = 86.0435 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 122.99369 122.99369 -17.496147 -17.496147 271.78712 271.78712 203605.61 203605.61 1194.3388 1194.3388 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 Loop time of 15.019 on 1 procs for 1000 steps with 4000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.582 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 93.52 Neigh | 0.45456 | 0.45456 | 0.45456 | 0.0 | 3.03 Comm | 0.087924 | 0.087924 | 0.087924 | 0.0 | 0.59 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.39407 | 0.39407 | 0.39407 | 0.0 | 2.62 Other | | 0.03651 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283 ave 5283 max 5283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275528 ave 275528 max 275528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275528 Ave neighs/atom = 68.882 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 126.51546 126.51546 -14.000338 -14.000338 271.83734 271.83734 254660.41 254660.41 859.83943 859.83943 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 Loop time of 11.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 7.562 ns/day, 3.174 hours/ns, 87.523 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 91.88 Neigh | 0.49357 | 0.49357 | 0.49357 | 0.0 | 4.32 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27264 | 0.27264 | 0.27264 | 0.0 | 2.39 Other | | 0.0231 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 55.5075 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.845005936257, Press = 624.576951556007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 126.98908 126.98908 -12.209524 -12.209524 269.28913 269.28913 313556.8 313556.8 615.35181 615.35181 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 Loop time of 9.25173 on 1 procs for 1000 steps with 4000 atoms Performance: 9.339 ns/day, 2.570 hours/ns, 108.088 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5028 | 8.5028 | 8.5028 | 0.0 | 91.90 Neigh | 0.35176 | 0.35176 | 0.35176 | 0.0 | 3.80 Comm | 0.094187 | 0.094187 | 0.094187 | 0.0 | 1.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27479 | 0.27479 | 0.27479 | 0.0 | 2.97 Other | | 0.02817 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.637320348223, Press = 571.817511779208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 128.56175 128.56175 -9.9701238 -9.9701238 267.99931 267.99931 381968.62 381968.62 485.07928 485.07928 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 Loop time of 9.14095 on 1 procs for 1000 steps with 4000 atoms Performance: 9.452 ns/day, 2.539 hours/ns, 109.398 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2279 | 8.2279 | 8.2279 | 0.0 | 90.01 Neigh | 0.3957 | 0.3957 | 0.3957 | 0.0 | 4.33 Comm | 0.066025 | 0.066025 | 0.066025 | 0.0 | 0.72 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42959 | 0.42959 | 0.42959 | 0.0 | 4.70 Other | | 0.02173 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 37.8165 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.659443953584, Press = 511.057497644628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 Loop time of 7.69451 on 1 procs for 1000 steps with 4000 atoms Performance: 11.229 ns/day, 2.137 hours/ns, 129.963 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9121 | 6.9121 | 6.9121 | 0.0 | 89.83 Neigh | 0.3689 | 0.3689 | 0.3689 | 0.0 | 4.79 Comm | 0.051068 | 0.051068 | 0.051068 | 0.0 | 0.66 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.34108 | 0.34108 | 0.34108 | 0.0 | 4.43 Other | | 0.02131 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125262 ave 125262 max 125262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125262 Ave neighs/atom = 31.3155 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.853745928131, Press = 459.751313256106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 Loop time of 5.74071 on 1 procs for 1000 steps with 4000 atoms Performance: 15.050 ns/day, 1.595 hours/ns, 174.194 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9121 | 4.9121 | 4.9121 | 0.0 | 85.57 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 5.55 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 1.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39064 | 0.39064 | 0.39064 | 0.0 | 6.80 Other | | 0.02225 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104688 ave 104688 max 104688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104688 Ave neighs/atom = 26.172 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979210147505, Press = 417.179632674768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 Loop time of 5.21636 on 1 procs for 1000 steps with 4000 atoms Performance: 16.563 ns/day, 1.449 hours/ns, 191.705 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5603 | 4.5603 | 4.5603 | 0.0 | 87.42 Neigh | 0.22601 | 0.22601 | 0.22601 | 0.0 | 4.33 Comm | 0.075379 | 0.075379 | 0.075379 | 0.0 | 1.45 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.32797 | 0.32797 | 0.32797 | 0.0 | 6.29 Other | | 0.0265 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87886 ave 87886 max 87886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87886 Ave neighs/atom = 21.9715 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.011246042723, Press = 381.023086711194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 Loop time of 4.02567 on 1 procs for 1000 steps with 4000 atoms Performance: 21.462 ns/day, 1.118 hours/ns, 248.406 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3488 | 3.3488 | 3.3488 | 0.0 | 83.19 Neigh | 0.24479 | 0.24479 | 0.24479 | 0.0 | 6.08 Comm | 0.057785 | 0.057785 | 0.057785 | 0.0 | 1.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35371 | 0.35371 | 0.35371 | 0.0 | 8.79 Other | | 0.02051 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 18.4325 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01622193806, Press = 349.865803850443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 Loop time of 4.31802 on 1 procs for 1000 steps with 4000 atoms Performance: 20.009 ns/day, 1.199 hours/ns, 231.588 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6368 | 3.6368 | 3.6368 | 0.0 | 84.22 Neigh | 0.24998 | 0.24998 | 0.24998 | 0.0 | 5.79 Comm | 0.047983 | 0.047983 | 0.047983 | 0.0 | 1.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35462 | 0.35462 | 0.35462 | 0.0 | 8.21 Other | | 0.02856 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2879 ave 2879 max 2879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62250 ave 62250 max 62250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62250 Ave neighs/atom = 15.5625 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965295291028, Press = 322.788140109935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 Loop time of 4.09667 on 1 procs for 1000 steps with 4000 atoms Performance: 21.090 ns/day, 1.138 hours/ns, 244.101 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3937 | 3.3937 | 3.3937 | 0.0 | 82.84 Neigh | 0.23664 | 0.23664 | 0.23664 | 0.0 | 5.78 Comm | 0.083709 | 0.083709 | 0.083709 | 0.0 | 2.04 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.34967 | 0.34967 | 0.34967 | 0.0 | 8.54 Other | | 0.03294 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53254 ave 53254 max 53254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53254 Ave neighs/atom = 13.3135 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.716570299568, Press = 299.072751637535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 134.54555 134.54555 -3.0934923 -3.0934923 266.27206 266.27206 1327262.5 1327262.5 115.64677 115.64677 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 Loop time of 2.96311 on 1 procs for 1000 steps with 4000 atoms Performance: 29.159 ns/day, 0.823 hours/ns, 337.484 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3261 | 2.3261 | 2.3261 | 0.0 | 78.50 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 5.63 Comm | 0.030527 | 0.030527 | 0.030527 | 0.0 | 1.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39745 | 0.39745 | 0.39745 | 0.0 | 13.41 Other | | 0.0423 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44840 ave 44840 max 44840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44840 Ave neighs/atom = 11.21 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.786870405696, Press = 278.30824917467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.91378 138.91378 -2.2941037 -2.2941037 273.17623 273.17623 1570059.7 1570059.7 101.35844 101.35844 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 Loop time of 2.28063 on 1 procs for 1000 steps with 4000 atoms Performance: 37.884 ns/day, 0.634 hours/ns, 438.476 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 77.87 Neigh | 0.11466 | 0.11466 | 0.11466 | 0.0 | 5.03 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 1.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31665 | 0.31665 | 0.31665 | 0.0 | 13.88 Other | | 0.04487 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 9.3565 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851799853245, Press = 259.922422771045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 137.12785 137.12785 -2.0911443 -2.0911443 269.32858 269.32858 1855649.6 1855649.6 83.474975 83.474975 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 Loop time of 2.39235 on 1 procs for 1000 steps with 4000 atoms Performance: 36.115 ns/day, 0.665 hours/ns, 417.999 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8762 | 1.8762 | 1.8762 | 0.0 | 78.43 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 6.20 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 1.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31855 | 0.31855 | 0.31855 | 0.0 | 13.32 Other | | 0.02041 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31674 ave 31674 max 31674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31674 Ave neighs/atom = 7.9185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874822343278, Press = 243.543704903911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.84109 138.84109 -1.5641371 -1.5641371 271.62343 271.62343 2191004 2191004 71.38616 71.38616 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 Loop time of 2.92508 on 1 procs for 1000 steps with 4000 atoms Performance: 29.538 ns/day, 0.813 hours/ns, 341.871 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1472 | 2.1472 | 2.1472 | 0.0 | 73.41 Neigh | 0.23164 | 0.23164 | 0.23164 | 0.0 | 7.92 Comm | 0.070524 | 0.070524 | 0.070524 | 0.0 | 2.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45655 | 0.45655 | 0.45655 | 0.0 | 15.61 Other | | 0.01916 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26908 ave 26908 max 26908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26908 Ave neighs/atom = 6.727 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810706743541, Press = 228.803330768563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 138.3487 138.3487 -1.4156004 -1.4156004 270.38351 270.38351 2581971.9 2581971.9 60.053451 60.053451 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 Loop time of 1.92224 on 1 procs for 1000 steps with 4000 atoms Performance: 44.947 ns/day, 0.534 hours/ns, 520.225 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 72.70 Neigh | 0.10397 | 0.10397 | 0.10397 | 0.0 | 5.41 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 1.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.3731 | 0.3731 | 0.3731 | 0.0 | 19.41 Other | | 0.01961 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22704 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 5.676 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817453642869, Press = 215.556542073393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 139.09109 139.09109 -1.4745838 -1.4745838 271.93382 271.93382 3041190.9 3041190.9 50.264264 50.264264 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 Loop time of 2.04686 on 1 procs for 1000 steps with 4000 atoms Performance: 42.211 ns/day, 0.569 hours/ns, 488.554 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 72.46 Neigh | 0.14561 | 0.14561 | 0.14561 | 0.0 | 7.11 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 1.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37536 | 0.37536 | 0.37536 | 0.0 | 18.34 Other | | 0.01914 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19410 Ave neighs/atom = 4.8525 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.843388757384, Press = 203.573952741896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 Loop time of 1.77782 on 1 procs for 1000 steps with 4000 atoms Performance: 48.599 ns/day, 0.494 hours/ns, 562.487 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 68.79 Neigh | 0.14068 | 0.14068 | 0.14068 | 0.0 | 7.91 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 1.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34858 | 0.34858 | 0.34858 | 0.0 | 19.61 Other | | 0.04227 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16600 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 4.15 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.878978776391, Press = 192.717541982086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 Loop time of 2.01439 on 1 procs for 1000 steps with 4000 atoms Performance: 42.891 ns/day, 0.560 hours/ns, 496.429 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 70.15 Neigh | 0.13677 | 0.13677 | 0.13677 | 0.0 | 6.79 Comm | 0.047653 | 0.047653 | 0.047653 | 0.0 | 2.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.39862 | 0.39862 | 0.39862 | 0.0 | 19.79 Other | | 0.01831 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1622 ave 1622 max 1622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 3.5375 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893344338984, Press = 182.833936508813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 Loop time of 1.66328 on 1 procs for 1000 steps with 4000 atoms Performance: 51.946 ns/day, 0.462 hours/ns, 601.222 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 63.11 Neigh | 0.12926 | 0.12926 | 0.12926 | 0.0 | 7.77 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 1.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.44346 | 0.44346 | 0.44346 | 0.0 | 26.66 Other | | 0.01919 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1540 ave 1540 max 1540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12048 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 3.012 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.783810742974, Press = 173.802984270619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 Loop time of 1.48985 on 1 procs for 1000 steps with 4000 atoms Performance: 57.992 ns/day, 0.414 hours/ns, 671.209 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 67.38 Neigh | 0.084511 | 0.084511 | 0.084511 | 0.0 | 5.67 Comm | 0.041629 | 0.041629 | 0.041629 | 0.0 | 2.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 22.92 Other | | 0.0182 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1450 ave 1450 max 1450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10082 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10082 Ave neighs/atom = 2.5205 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758960216138, Press = 165.53247524789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 Loop time of 1.18189 on 1 procs for 1000 steps with 4000 atoms Performance: 73.103 ns/day, 0.328 hours/ns, 846.100 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 66.27 Neigh | 0.08608 | 0.08608 | 0.08608 | 0.0 | 7.28 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 1.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27302 | 0.27302 | 0.27302 | 0.0 | 23.10 Other | | 0.01908 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8732 Ave neighs/atom = 2.183 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776992339474, Press = 157.948013566152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 Loop time of 1.27613 on 1 procs for 1000 steps with 4000 atoms Performance: 67.705 ns/day, 0.354 hours/ns, 783.617 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6851 | 0.6851 | 0.6851 | 0.0 | 53.69 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 8.25 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 1.42 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41136 | 0.41136 | 0.41136 | 0.0 | 32.23 Other | | 0.05621 | | | 4.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7332 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7332 Ave neighs/atom = 1.833 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80413630019, Press = 150.964600951017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 139.93457 139.93457 -0.44314554 -0.44314554 271.57021 271.57021 9382288.3 9382288.3 16.048323 16.048323 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 Loop time of 1.20763 on 1 procs for 1000 steps with 4000 atoms Performance: 71.545 ns/day, 0.335 hours/ns, 828.070 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74077 | 0.74077 | 0.74077 | 0.0 | 61.34 Neigh | 0.1146 | 0.1146 | 0.1146 | 0.0 | 9.49 Comm | 0.018295 | 0.018295 | 0.018295 | 0.0 | 1.51 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31524 | 0.31524 | 0.31524 | 0.0 | 26.10 Other | | 0.01868 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6336 ave 6336 max 6336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6336 Ave neighs/atom = 1.584 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.81404840861, Press = 144.519239559289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 141.90806 141.90806 -0.386116 -0.386116 275.27774 275.27774 10999976 10999976 13.86136 13.86136 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 Loop time of 0.945734 on 1 procs for 1000 steps with 4000 atoms Performance: 91.358 ns/day, 0.263 hours/ns, 1057.380 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52924 | 0.52924 | 0.52924 | 0.0 | 55.96 Neigh | 0.089634 | 0.089634 | 0.089634 | 0.0 | 9.48 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 1.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.2682 | 0.2682 | 0.2682 | 0.0 | 28.36 Other | | 0.0422 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5392 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5392 Ave neighs/atom = 1.348 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.819082872165, Press = 138.557808096884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.62805 140.62805 -0.12028527 -0.12028527 272.2872 272.2872 12894951 12894951 11.808057 11.808057 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 Loop time of 1.56042 on 1 procs for 1000 steps with 4000 atoms Performance: 55.370 ns/day, 0.433 hours/ns, 640.852 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92783 | 0.92783 | 0.92783 | 0.0 | 59.46 Neigh | 0.1416 | 0.1416 | 0.1416 | 0.0 | 9.07 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 2.62 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.434 | 0.434 | 0.434 | 0.0 | 27.81 Other | | 0.01613 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4736 Ave neighs/atom = 1.184 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.833708202792, Press = 133.030498922869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 140.45568 140.45568 -0.23501296 -0.23501296 272.17569 272.17569 15108901 15108901 9.9799859 9.9799859 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 Loop time of 2.20713 on 1 procs for 1000 steps with 4000 atoms Performance: 39.146 ns/day, 0.613 hours/ns, 453.077 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 58.98 Neigh | 0.15293 | 0.15293 | 0.15293 | 0.0 | 6.93 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 1.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63246 | 0.63246 | 0.63246 | 0.0 | 28.66 Other | | 0.08202 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 0.994 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868733217435, Press = 127.896185072964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 142.85762 142.85762 -0.20717265 -0.20717265 276.76854 276.76854 17699466 17699466 8.6675144 8.6675144 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 Loop time of 1.42902 on 1 procs for 1000 steps with 4000 atoms Performance: 60.461 ns/day, 0.397 hours/ns, 699.778 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71029 | 0.71029 | 0.71029 | 0.0 | 49.70 Neigh | 0.19564 | 0.19564 | 0.19564 | 0.0 | 13.69 Comm | 0.029967 | 0.029967 | 0.029967 | 0.0 | 2.10 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46115 | 0.46115 | 0.46115 | 0.0 | 32.27 Other | | 0.03193 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3358 Ave neighs/atom = 0.8395 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.834575252149, Press = 123.114437607762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.89953 139.89953 -0.2487382 -0.2487382 271.12632 271.12632 20715963 20715963 7.2236633 7.2236633 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 Loop time of 1.02301 on 1 procs for 1000 steps with 4000 atoms Performance: 84.457 ns/day, 0.284 hours/ns, 977.509 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54397 | 0.54397 | 0.54397 | 0.0 | 53.17 Neigh | 0.079762 | 0.079762 | 0.079762 | 0.0 | 7.80 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 1.52 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.3524 | 0.3524 | 0.3524 | 0.0 | 34.45 Other | | 0.03124 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2814 ave 2814 max 2814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2814 Ave neighs/atom = 0.7035 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810165431623, Press = 118.655496502755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 Loop time of 1.32823 on 1 procs for 1000 steps with 4000 atoms Performance: 65.049 ns/day, 0.369 hours/ns, 752.879 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71456 | 0.71456 | 0.71456 | 0.0 | 53.80 Neigh | 0.080367 | 0.080367 | 0.080367 | 0.0 | 6.05 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 1.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4902 | 0.4902 | 0.4902 | 0.0 | 36.91 Other | | 0.02919 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.76501786926, Press = 114.489065484312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 Loop time of 0.864773 on 1 procs for 1000 steps with 4000 atoms Performance: 99.911 ns/day, 0.240 hours/ns, 1156.373 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 51.18 Neigh | 0.10403 | 0.10403 | 0.10403 | 0.0 | 12.03 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 1.41 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 33.75 Other | | 0.01403 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148 Ave neighs/atom = 0.537 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770614396839, Press = 110.590199564616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 Loop time of 0.875707 on 1 procs for 1000 steps with 4000 atoms Performance: 98.663 ns/day, 0.243 hours/ns, 1141.935 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44232 | 0.44232 | 0.44232 | 0.0 | 50.51 Neigh | 0.094693 | 0.094693 | 0.094693 | 0.0 | 10.81 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 1.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.30734 | 0.30734 | 0.30734 | 0.0 | 35.10 Other | | 0.01751 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1884 Ave neighs/atom = 0.471 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80208556171, Press = 106.935155924617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 Loop time of 0.925013 on 1 procs for 1000 steps with 4000 atoms Performance: 93.404 ns/day, 0.257 hours/ns, 1081.066 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44427 | 0.44427 | 0.44427 | 0.0 | 48.03 Neigh | 0.099756 | 0.099756 | 0.099756 | 0.0 | 10.78 Comm | 0.031434 | 0.031434 | 0.031434 | 0.0 | 3.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 35.95 Other | | 0.01694 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 689 ave 689 max 689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1618 Ave neighs/atom = 0.4045 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811731037003, Press = 103.50224758593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 Loop time of 0.869184 on 1 procs for 1000 steps with 4000 atoms Performance: 99.404 ns/day, 0.241 hours/ns, 1150.504 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41039 | 0.41039 | 0.41039 | 0.0 | 47.22 Neigh | 0.088517 | 0.088517 | 0.088517 | 0.0 | 10.18 Comm | 0.012472 | 0.012472 | 0.012472 | 0.0 | 1.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32847 | 0.32847 | 0.32847 | 0.0 | 37.79 Other | | 0.0293 | | | 3.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1290 Ave neighs/atom = 0.3225 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851186851566, Press = 100.27364748818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 Loop time of 0.734371 on 1 procs for 1000 steps with 4000 atoms Performance: 117.652 ns/day, 0.204 hours/ns, 1361.709 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35134 | 0.35134 | 0.35134 | 0.0 | 47.84 Neigh | 0.094187 | 0.094187 | 0.094187 | 0.0 | 12.83 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 1.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.25861 | 0.25861 | 0.25861 | 0.0 | 35.22 Other | | 0.01778 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841303644285, Press = 97.2317534394269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.36852 140.36852 -0.099118235 -0.099118235 271.74418 271.74418 61943260 61943260 2.4231079 2.4231079 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 Loop time of 1.00143 on 1 procs for 1000 steps with 4000 atoms Performance: 86.276 ns/day, 0.278 hours/ns, 998.569 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42879 | 0.42879 | 0.42879 | 0.0 | 42.82 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 16.15 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 4.07 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.35298 | 0.35298 | 0.35298 | 0.0 | 35.25 Other | | 0.0171 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851792652, Press = 94.3624200077311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.2251 140.2251 -0.060359202 -0.060359202 271.39174 271.39174 72368135 72368135 2.0696062 2.0696062 39000 142.24748 142.24748 -0.012821028 -0.012821028 275.2122 275.2122 84494181 84494181 1.8008073 1.8008073 Loop time of 0.881132 on 1 procs for 1000 steps with 4000 atoms Performance: 98.056 ns/day, 0.245 hours/ns, 1134.904 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3463 | 0.3463 | 0.3463 | 0.0 | 39.30 Neigh | 0.12915 | 0.12915 | 0.12915 | 0.0 | 14.66 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 1.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.36658 | 0.36658 | 0.36658 | 0.0 | 41.60 Other | | 0.02776 | | | 3.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792 Ave neighs/atom = 0.198 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 84494180.8123142 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:13