# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8665000349283223*${_u_distance} variable latticeconst_converted equal 2.8665000349283223*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86650003492832 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300169 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5218406244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5218406244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5218406244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5884 -8494.5884 -8560.0001 -8560.0001 253.15 253.15 23553.522 23553.522 2966.3124 2966.3124 1000 -8432.2231 -8432.2231 -8497.1079 -8497.1079 251.11106 251.11106 23759.015 23759.015 2917.4796 2917.4796 Loop time of 20.9438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.747 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.321 | 20.321 | 20.321 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.80 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.35262 | 0.35262 | 0.35262 | 0.0 | 1.68 Other | | 0.1036 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8432.2231 -8432.2231 -8497.1079 -8497.1079 251.11106 251.11106 23759.015 23759.015 2917.4796 2917.4796 2000 -8428.2818 -8428.2818 -8495.9583 -8495.9583 261.91506 261.91506 23809.91 23809.91 -543.61388 -543.61388 Loop time of 22.0517 on 1 procs for 1000 steps with 2000 atoms Performance: 3.918 ns/day, 6.125 hours/ns, 45.348 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.672 | 21.672 | 21.672 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086586 | 0.086586 | 0.086586 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19863 | 0.19863 | 0.19863 | 0.0 | 0.90 Other | | 0.09392 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335160 ave 335160 max 335160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335160 Ave neighs/atom = 167.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.2818 -8428.2818 -8495.9583 -8495.9583 261.91506 261.91506 23809.91 23809.91 -543.61388 -543.61388 3000 -8432.8032 -8432.8032 -8497.4979 -8497.4979 250.37486 250.37486 23813.884 23813.884 -1468.3224 -1468.3224 Loop time of 20.4774 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.688 hours/ns, 48.834 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087246 | 0.087246 | 0.087246 | 0.0 | 0.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.27725 | 0.27725 | 0.27725 | 0.0 | 1.35 Other | | 0.03386 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335070 ave 335070 max 335070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335070 Ave neighs/atom = 167.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8432.8032 -8432.8032 -8497.4979 -8497.4979 250.37486 250.37486 23813.884 23813.884 -1468.3224 -1468.3224 4000 -8428.6835 -8428.6835 -8495.2251 -8495.2251 257.52269 257.52269 23807.779 23807.779 -681.01425 -681.01425 Loop time of 20.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.372 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.325 | 20.325 | 20.325 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 0.56 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19853 | 0.19853 | 0.19853 | 0.0 | 0.96 Other | | 0.03322 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335116 ave 335116 max 335116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335116 Ave neighs/atom = 167.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8428.6835 -8428.6835 -8495.2251 -8495.2251 257.52269 257.52269 23807.779 23807.779 -681.01425 -681.01425 5000 -8431.9043 -8431.9043 -8497.0176 -8497.0176 251.99521 251.99521 23812.638 23812.638 -855.12682 -855.12682 Loop time of 19.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.019 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.042 | 19.042 | 19.042 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21685 | 0.21685 | 0.21685 | 0.0 | 1.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30836 | 0.30836 | 0.30836 | 0.0 | 1.57 Other | | 0.03393 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335084 ave 335084 max 335084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335084 Ave neighs/atom = 167.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 247.502396918371, Press = 271.551489145545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8431.9043 -8431.9043 -8497.0176 -8497.0176 251.99521 251.99521 23812.638 23812.638 -855.12682 -855.12682 6000 -8431.7651 -8431.7651 -8495.6019 -8495.6019 247.05493 247.05493 23820.742 23820.742 -1133.2602 -1133.2602 Loop time of 19.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.752 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.073 | 19.073 | 19.073 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35091 | 0.35091 | 0.35091 | 0.0 | 1.78 Other | | 0.08336 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335114 ave 335114 max 335114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335114 Ave neighs/atom = 167.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.288882424507, Press = 47.1894886840719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8431.7651 -8431.7651 -8495.6019 -8495.6019 247.05493 247.05493 23820.742 23820.742 -1133.2602 -1133.2602 7000 -8430.8821 -8430.8821 -8497.4898 -8497.4898 257.77874 257.77874 23830.242 23830.242 -2785.063 -2785.063 Loop time of 19.7321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.679 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07612 | 0.07612 | 0.07612 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 1.53 Other | | 0.09366 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335118 ave 335118 max 335118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335118 Ave neighs/atom = 167.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.406181057615, Press = 34.6132034540549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.8821 -8430.8821 -8497.4898 -8497.4898 257.77874 257.77874 23830.242 23830.242 -2785.063 -2785.063 8000 -8431.3784 -8431.3784 -8496.3254 -8496.3254 251.35184 251.35184 23814.336 23814.336 -1366.5253 -1366.5253 Loop time of 22.0582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.335 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.567 | 21.567 | 21.567 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21662 | 0.21662 | 0.21662 | 0.0 | 0.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26095 | 0.26095 | 0.26095 | 0.0 | 1.18 Other | | 0.01378 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335052 ave 335052 max 335052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335052 Ave neighs/atom = 167.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.962853853136, Press = 29.3039342469656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8431.3784 -8431.3784 -8496.3254 -8496.3254 251.35184 251.35184 23814.336 23814.336 -1366.5253 -1366.5253 9000 -8431.3005 -8431.3005 -8494.9265 -8494.9265 246.2391 246.2391 23801.031 23801.031 -8.9401614 -8.9401614 Loop time of 23.052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.380 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.628 | 22.628 | 22.628 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27267 | 0.27267 | 0.27267 | 0.0 | 1.18 Other | | 0.03414 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335130 ave 335130 max 335130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335130 Ave neighs/atom = 167.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.79553387224, Press = 18.765151869882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8431.3005 -8431.3005 -8494.9265 -8494.9265 246.2391 246.2391 23801.031 23801.031 -8.9401614 -8.9401614 10000 -8432.5549 -8432.5549 -8497.772 -8497.772 252.39688 252.39688 23788.775 23788.775 289.43199 289.43199 Loop time of 23.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 3.623 ns/day, 6.625 hours/ns, 41.929 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.422 | 23.422 | 23.422 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.67 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.19427 | 0.19427 | 0.19427 | 0.0 | 0.81 Other | | 0.07416 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335022 ave 335022 max 335022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335022 Ave neighs/atom = 167.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.006336472938, Press = 7.90235920317802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8432.5549 -8432.5549 -8497.772 -8497.772 252.39688 252.39688 23788.775 23788.775 289.43199 289.43199 11000 -8431.8578 -8431.8578 -8495.3255 -8495.3255 245.62652 245.62652 23787.434 23787.434 1120.9363 1120.9363 Loop time of 22.8401 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.783 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 22.206 | 22.206 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22672 | 0.22672 | 0.22672 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39328 | 0.39328 | 0.39328 | 0.0 | 1.72 Other | | 0.01379 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335134 ave 335134 max 335134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335134 Ave neighs/atom = 167.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.687875891982, Press = 8.85114733190787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8431.8578 -8431.8578 -8495.3255 -8495.3255 245.62652 245.62652 23787.434 23787.434 1120.9363 1120.9363 12000 -8432.1699 -8432.1699 -8496.6786 -8496.6786 249.65537 249.65537 23781.453 23781.453 1207.2738 1207.2738 Loop time of 23.5767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.415 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.18 | 23.18 | 23.18 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23336 | 0.23336 | 0.23336 | 0.0 | 0.99 Other | | 0.04488 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335012 ave 335012 max 335012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335012 Ave neighs/atom = 167.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.94969722338, Press = 4.36712113560902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8432.1699 -8432.1699 -8496.6786 -8496.6786 249.65537 249.65537 23781.453 23781.453 1207.2738 1207.2738 13000 -8428.5752 -8428.5752 -8494.5319 -8494.5319 255.25913 255.25913 23794.819 23794.819 1024.7494 1024.7494 Loop time of 22.3552 on 1 procs for 1000 steps with 2000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.732 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.953 | 21.953 | 21.953 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13726 | 0.13726 | 0.13726 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 1.13 Other | | 0.01361 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335200 ave 335200 max 335200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335200 Ave neighs/atom = 167.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.149094204278, Press = 3.29312647603055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8428.5752 -8428.5752 -8494.5319 -8494.5319 255.25913 255.25913 23794.819 23794.819 1024.7494 1024.7494 14000 -8430.7881 -8430.7881 -8496.0829 -8496.0829 252.69756 252.69756 23794.449 23794.449 380.08624 380.08624 Loop time of 23.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.499 hours/ns, 42.742 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.846 | 22.846 | 22.846 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19597 | 0.19597 | 0.19597 | 0.0 | 0.84 Output | 0.02009 | 0.02009 | 0.02009 | 0.0 | 0.09 Modify | 0.30051 | 0.30051 | 0.30051 | 0.0 | 1.28 Other | | 0.03377 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335036 ave 335036 max 335036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335036 Ave neighs/atom = 167.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.31323027213, Press = -0.113952222389104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8430.7881 -8430.7881 -8496.0829 -8496.0829 252.69756 252.69756 23794.449 23794.449 380.08624 380.08624 15000 -8430.2934 -8430.2934 -8495.7351 -8495.7351 253.26625 253.26625 23810.273 23810.273 -271.46526 -271.46526 Loop time of 22.8591 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.350 hours/ns, 43.746 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.435 | 22.435 | 22.435 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20893 | 0.20893 | 0.20893 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17194 | 0.17194 | 0.17194 | 0.0 | 0.75 Other | | 0.04352 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335144 ave 335144 max 335144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335144 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.211180389622, Press = -0.242658419128076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8430.2934 -8430.2934 -8495.7351 -8495.7351 253.26625 253.26625 23810.273 23810.273 -271.46526 -271.46526 16000 -8429.7391 -8429.7391 -8496.3075 -8496.3075 257.62662 257.62662 23827.458 23827.458 -1964.6336 -1964.6336 Loop time of 21.4801 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.555 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.932 | 20.932 | 20.932 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18575 | 0.18575 | 0.18575 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34776 | 0.34776 | 0.34776 | 0.0 | 1.62 Other | | 0.01419 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335146 ave 335146 max 335146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335146 Ave neighs/atom = 167.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.187136345602, Press = 1.13028437187289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8429.7391 -8429.7391 -8496.3075 -8496.3075 257.62662 257.62662 23827.458 23827.458 -1964.6336 -1964.6336 17000 -8428.3414 -8428.3414 -8494.257 -8494.257 255.10028 255.10028 23839.352 23839.352 -2421.818 -2421.818 Loop time of 21.0096 on 1 procs for 1000 steps with 2000 atoms Performance: 4.112 ns/day, 5.836 hours/ns, 47.597 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.408 | 20.408 | 20.408 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27685 | 0.27685 | 0.27685 | 0.0 | 1.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31042 | 0.31042 | 0.31042 | 0.0 | 1.48 Other | | 0.01378 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335058 ave 335058 max 335058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335058 Ave neighs/atom = 167.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.241337143053, Press = 3.3311980297429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8428.3414 -8428.3414 -8494.257 -8494.257 255.10028 255.10028 23839.352 23839.352 -2421.818 -2421.818 18000 -8431.7214 -8431.7214 -8496.063 -8496.063 249.0088 249.0088 23824.912 23824.912 -1615.0413 -1615.0413 Loop time of 20.7467 on 1 procs for 1000 steps with 2000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.200 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.305 | 20.305 | 20.305 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076292 | 0.076292 | 0.076292 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.60 Other | | 0.03409 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334986 ave 334986 max 334986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334986 Ave neighs/atom = 167.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.467427047204, Press = 6.93836332710312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8431.7214 -8431.7214 -8496.063 -8496.063 249.0088 249.0088 23824.912 23824.912 -1615.0413 -1615.0413 19000 -8426.9183 -8426.9183 -8494.5754 -8494.5754 261.83988 261.83988 23812.285 23812.285 -697.23501 -697.23501 Loop time of 20.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.005 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.38 | 20.38 | 20.38 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33169 | 0.33169 | 0.33169 | 0.0 | 1.59 Other | | 0.08384 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335030 ave 335030 max 335030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335030 Ave neighs/atom = 167.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607953067262, Press = 5.57626905638939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8426.9183 -8426.9183 -8494.5754 -8494.5754 261.83988 261.83988 23812.285 23812.285 -697.23501 -697.23501 20000 -8432.1828 -8432.1828 -8497.3846 -8497.3846 252.33764 252.33764 23794.291 23794.291 -45.117518 -45.117518 Loop time of 19.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.673 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096064 | 0.096064 | 0.096064 | 0.0 | 0.49 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.27292 | 0.27292 | 0.27292 | 0.0 | 1.38 Other | | 0.01346 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335016 ave 335016 max 335016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335016 Ave neighs/atom = 167.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.70895905871, Press = 4.80157381062783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8432.1828 -8432.1828 -8497.3846 -8497.3846 252.33764 252.33764 23794.291 23794.291 -45.117518 -45.117518 21000 -8431.6282 -8431.6282 -8496.692 -8496.692 251.80348 251.80348 23781.48 23781.48 1334.4756 1334.4756 Loop time of 20.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.313 ns/day, 5.565 hours/ns, 49.914 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.524 | 19.524 | 19.524 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 1.37 Other | | 0.0739 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335160 ave 335160 max 335160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335160 Ave neighs/atom = 167.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.785049083949, Press = 2.41619974092419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8431.6282 -8431.6282 -8496.692 -8496.692 251.80348 251.80348 23781.48 23781.48 1334.4756 1334.4756 22000 -8431.5677 -8431.5677 -8497.6217 -8497.6217 255.6358 255.6358 23769.948 23769.948 2127.5992 2127.5992 Loop time of 19.6028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.013 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.203 | 19.203 | 19.203 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096116 | 0.096116 | 0.096116 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27037 | 0.27037 | 0.27037 | 0.0 | 1.38 Other | | 0.03367 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335142 ave 335142 max 335142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335142 Ave neighs/atom = 167.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.775281540401, Press = 1.81655204837209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8431.5677 -8431.5677 -8497.6217 -8497.6217 255.6358 255.6358 23769.948 23769.948 2127.5992 2127.5992 23000 -8429.8389 -8429.8389 -8496.6554 -8496.6554 258.58682 258.58682 23776.717 23776.717 2041.1874 2041.1874 Loop time of 18.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.676 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.764 | 17.764 | 17.764 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13997 | 0.13997 | 0.13997 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37178 | 0.37178 | 0.37178 | 0.0 | 2.03 Other | | 0.01365 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335312 ave 335312 max 335312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335312 Ave neighs/atom = 167.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909119560081, Press = -0.589497387773026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8429.8389 -8429.8389 -8496.6554 -8496.6554 258.58682 258.58682 23776.717 23776.717 2041.1874 2041.1874 24000 -8431.7648 -8431.7648 -8496.2066 -8496.2066 249.39654 249.39654 23760.792 23760.792 3066.1912 3066.1912 Loop time of 18.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.638 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077045 | 0.077045 | 0.077045 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19083 | 0.19083 | 0.19083 | 0.0 | 1.02 Other | | 0.05345 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335198 ave 335198 max 335198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335198 Ave neighs/atom = 167.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.005680252837, Press = -2.46137075890899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8431.7648 -8431.7648 -8496.2066 -8496.2066 249.39654 249.39654 23760.792 23760.792 3066.1912 3066.1912 25000 -8429.175 -8429.175 -8495.0163 -8495.0163 254.81247 254.81247 23799.121 23799.121 755.93187 755.93187 Loop time of 18.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.607 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059732 | 0.059732 | 0.059732 | 0.0 | 0.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.1709 | 0.1709 | 0.1709 | 0.0 | 0.93 Other | | 0.01359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335186 ave 335186 max 335186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335186 Ave neighs/atom = 167.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.105556666222, Press = -1.81628487806588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8429.175 -8429.175 -8495.0163 -8495.0163 254.81247 254.81247 23799.121 23799.121 755.93187 755.93187 26000 -8429.7191 -8429.7191 -8496.2487 -8496.2487 257.47631 257.47631 23807.833 23807.833 -300.7825 -300.7825 Loop time of 17.644 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.676 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.273 | 17.273 | 17.273 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086303 | 0.086303 | 0.086303 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 1.31 Other | | 0.05402 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335134 ave 335134 max 335134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335134 Ave neighs/atom = 167.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107584587655, Press = -0.238809229466086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8429.7191 -8429.7191 -8496.2487 -8496.2487 257.47631 257.47631 23807.833 23807.833 -300.7825 -300.7825 27000 -8433.4878 -8433.4878 -8497.1738 -8497.1738 246.47147 246.47147 23797.031 23797.031 -168.33604 -168.33604 Loop time of 16.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 5.339 ns/day, 4.495 hours/ns, 61.795 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075915 | 0.075915 | 0.075915 | 0.0 | 0.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.2214 | 0.2214 | 0.2214 | 0.0 | 1.37 Other | | 0.03348 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335124 ave 335124 max 335124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335124 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.110773024392, Press = -0.380556112653277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8433.4878 -8433.4878 -8497.1738 -8497.1738 246.47147 246.47147 23797.031 23797.031 -168.33604 -168.33604 28000 -8430.7884 -8430.7884 -8497.1561 -8497.1561 256.84993 256.84993 23803.261 23803.261 -465.17111 -465.17111 Loop time of 15.9362 on 1 procs for 1000 steps with 2000 atoms Performance: 5.422 ns/day, 4.427 hours/ns, 62.750 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26123 | 0.26123 | 0.26123 | 0.0 | 1.64 Other | | 0.03346 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335042 ave 335042 max 335042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335042 Ave neighs/atom = 167.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.062245464907, Press = -0.994126665323964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8430.7884 -8430.7884 -8497.1561 -8497.1561 256.84993 256.84993 23803.261 23803.261 -465.17111 -465.17111 29000 -8429.7595 -8429.7595 -8493.2687 -8493.2687 245.7873 245.7873 23826.246 23826.246 -1168.5996 -1168.5996 Loop time of 16.0264 on 1 procs for 1000 steps with 2000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.397 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.584 | 15.584 | 15.584 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076055 | 0.076055 | 0.076055 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33136 | 0.33136 | 0.33136 | 0.0 | 2.07 Other | | 0.03544 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335156 ave 335156 max 335156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335156 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.047556297693, Press = -1.01153140286898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8429.7595 -8429.7595 -8493.2687 -8493.2687 245.7873 245.7873 23826.246 23826.246 -1168.5996 -1168.5996 30000 -8431.2504 -8431.2504 -8496.0742 -8496.0742 250.87462 250.87462 23858.702 23858.702 -4307.0059 -4307.0059 Loop time of 16.903 on 1 procs for 1000 steps with 2000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.161 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037803 | 0.037803 | 0.037803 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25786 | 0.25786 | 0.25786 | 0.0 | 1.53 Other | | 0.05462 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335062 ave 335062 max 335062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335062 Ave neighs/atom = 167.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.118456128095, Press = -1.24314243545333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8431.2504 -8431.2504 -8496.0742 -8496.0742 250.87462 250.87462 23858.702 23858.702 -4307.0059 -4307.0059 31000 -8428.6737 -8428.6737 -8494.1197 -8494.1197 253.28268 253.28268 23828.845 23828.845 -1586.7095 -1586.7095 Loop time of 17.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.016 ns/day, 4.785 hours/ns, 58.055 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.901 | 16.901 | 16.901 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057325 | 0.057325 | 0.057325 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25238 | 0.25238 | 0.25238 | 0.0 | 1.47 Other | | 0.01412 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335040 ave 335040 max 335040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335040 Ave neighs/atom = 167.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157459431255, Press = 1.15661290567117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8428.6737 -8428.6737 -8494.1197 -8494.1197 253.28268 253.28268 23828.845 23828.845 -1586.7095 -1586.7095 32000 -8431.7859 -8431.7859 -8496.3187 -8496.3187 249.7486 249.7486 23821.646 23821.646 -1566.3563 -1566.3563 Loop time of 15.9705 on 1 procs for 1000 steps with 2000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.615 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055906 | 0.055906 | 0.055906 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 1.46 Other | | 0.0338 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334948 ave 334948 max 334948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334948 Ave neighs/atom = 167.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.202060241973, Press = 1.22262805763372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8431.7859 -8431.7859 -8496.3187 -8496.3187 249.7486 249.7486 23821.646 23821.646 -1566.3563 -1566.3563 33000 -8428.8137 -8428.8137 -8493.826 -8493.826 251.60424 251.60424 23825.84 23825.84 -1391.0951 -1391.0951 Loop time of 15.3772 on 1 procs for 1000 steps with 2000 atoms Performance: 5.619 ns/day, 4.271 hours/ns, 65.031 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096328 | 0.096328 | 0.096328 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29115 | 0.29115 | 0.29115 | 0.0 | 1.89 Other | | 0.01393 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335196 ave 335196 max 335196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335196 Ave neighs/atom = 167.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238527375907, Press = 1.27731522996822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8428.8137 -8428.8137 -8493.826 -8493.826 251.60424 251.60424 23825.84 23825.84 -1391.0951 -1391.0951 34000 -8429.9748 -8429.9748 -8495.0456 -8495.0456 251.83096 251.83096 23825.221 23825.221 -1715.5064 -1715.5064 Loop time of 16.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 5.388 ns/day, 4.454 hours/ns, 62.365 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096254 | 0.096254 | 0.096254 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29258 | 0.29258 | 0.29258 | 0.0 | 1.82 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334912 ave 334912 max 334912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334912 Ave neighs/atom = 167.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.257041146702, Press = 2.52841087909869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8429.9748 -8429.9748 -8495.0456 -8495.0456 251.83096 251.83096 23825.221 23825.221 -1715.5064 -1715.5064 35000 -8432.5368 -8432.5368 -8497.0252 -8497.0252 249.57685 249.57685 23802.888 23802.888 -605.97883 -605.97883 Loop time of 15.2755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.932 | 14.932 | 14.932 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077636 | 0.077636 | 0.077636 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23203 | 0.23203 | 0.23203 | 0.0 | 1.52 Other | | 0.03338 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334910 ave 334910 max 334910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334910 Ave neighs/atom = 167.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.254042866202, Press = 3.53774896001888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8432.5368 -8432.5368 -8497.0252 -8497.0252 249.57685 249.57685 23802.888 23802.888 -605.97883 -605.97883 36000 -8431.4908 -8431.4908 -8495.9949 -8495.9949 249.63731 249.63731 23783.052 23783.052 1043.3795 1043.3795 Loop time of 14.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 5.787 ns/day, 4.147 hours/ns, 66.982 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095789 | 0.095789 | 0.095789 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 1.07 Other | | 0.03311 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335156 ave 335156 max 335156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335156 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.216845520035, Press = 2.99613118245701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8431.4908 -8431.4908 -8495.9949 -8495.9949 249.63731 249.63731 23783.052 23783.052 1043.3795 1043.3795 37000 -8428.5764 -8428.5764 -8493.9747 -8493.9747 253.09803 253.09803 23794.354 23794.354 1264.0873 1264.0873 Loop time of 14.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.555 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.363 | 14.363 | 14.363 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 1.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2713 | 0.2713 | 0.2713 | 0.0 | 1.83 Other | | 0.01308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335088 ave 335088 max 335088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335088 Ave neighs/atom = 167.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.197465459921, Press = 2.3240295252278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8428.5764 -8428.5764 -8493.9747 -8493.9747 253.09803 253.09803 23794.354 23794.354 1264.0873 1264.0873 38000 -8431.4047 -8431.4047 -8495.9872 -8495.9872 249.94113 249.94113 23775.907 23775.907 1830.819 1830.819 Loop time of 14.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 6.148 ns/day, 3.904 hours/ns, 71.158 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.704 | 13.704 | 13.704 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21017 | 0.21017 | 0.21017 | 0.0 | 1.50 Other | | 0.01367 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335078 ave 335078 max 335078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335078 Ave neighs/atom = 167.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245857004414, Press = 1.64492315815263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8431.4047 -8431.4047 -8495.9872 -8495.9872 249.94113 249.94113 23775.907 23775.907 1830.819 1830.819 39000 -8430.1449 -8430.1449 -8495.2517 -8495.2517 251.96977 251.96977 23788.389 23788.389 1394.7421 1394.7421 Loop time of 14.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 6.030 ns/day, 3.980 hours/ns, 69.795 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035771 | 0.035771 | 0.035771 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 1.15 Other | | 0.0136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335176 ave 335176 max 335176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335176 Ave neighs/atom = 167.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279005864492, Press = 0.386411095469875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8430.1449 -8430.1449 -8495.2517 -8495.2517 251.96977 251.96977 23788.389 23788.389 1394.7421 1394.7421 40000 -8429.8923 -8429.8923 -8495.2041 -8495.2041 252.76327 252.76327 23787.653 23787.653 1152.9366 1152.9366 Loop time of 15.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.444 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.02 | 15.02 | 15.02 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21096 | 0.21096 | 0.21096 | 0.0 | 1.38 Other | | 0.01353 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335188 ave 335188 max 335188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335188 Ave neighs/atom = 167.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21436879055, Press = 0.251726529872173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8429.8923 -8429.8923 -8495.2041 -8495.2041 252.76327 252.76327 23787.653 23787.653 1152.9366 1152.9366 41000 -8434.735 -8434.735 -8497.3546 -8497.3546 242.34423 242.34423 23787.745 23787.745 638.68122 638.68122 Loop time of 13.7557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.697 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097618 | 0.097618 | 0.097618 | 0.0 | 0.71 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 1.77 Other | | 0.01381 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335088 ave 335088 max 335088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335088 Ave neighs/atom = 167.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157082590943, Press = -0.973702041655309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8434.735 -8434.735 -8497.3546 -8497.3546 242.34423 242.34423 23787.745 23787.745 638.68122 638.68122 42000 -8430.0496 -8430.0496 -8496.2742 -8496.2742 256.29616 256.29616 23823.289 23823.289 -2126.8351 -2126.8351 Loop time of 14.6474 on 1 procs for 1000 steps with 2000 atoms Performance: 5.899 ns/day, 4.069 hours/ns, 68.272 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.378 | 14.378 | 14.378 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.91 Other | | 0.03408 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335180 ave 335180 max 335180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335180 Ave neighs/atom = 167.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.144475517539, Press = -1.53199994699889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8430.0496 -8430.0496 -8496.2742 -8496.2742 256.29616 256.29616 23823.289 23823.289 -2126.8351 -2126.8351 43000 -8431.9808 -8431.9808 -8496.1056 -8496.1056 248.16941 248.16941 23816.377 23816.377 -1661.6086 -1661.6086 Loop time of 14.9002 on 1 procs for 1000 steps with 2000 atoms Performance: 5.799 ns/day, 4.139 hours/ns, 67.113 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.653 | 14.653 | 14.653 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08647 | 0.08647 | 0.08647 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.89 Other | | 0.02761 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335068 ave 335068 max 335068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335068 Ave neighs/atom = 167.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143737213777, Press = -0.290623407627339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8431.9808 -8431.9808 -8496.1056 -8496.1056 248.16941 248.16941 23816.377 23816.377 -1661.6086 -1661.6086 44000 -8428.1238 -8428.1238 -8491.4754 -8491.4754 245.1771 245.1771 23807.629 23807.629 530.66142 530.66142 Loop time of 12.9196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.688 ns/day, 3.589 hours/ns, 77.402 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.633 | 12.633 | 12.633 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097972 | 0.097972 | 0.097972 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 1.19 Other | | 0.03413 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334974 ave 334974 max 334974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334974 Ave neighs/atom = 167.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.146932911484, Press = 0.834319825441807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8428.1238 -8428.1238 -8491.4754 -8491.4754 245.1771 245.1771 23807.629 23807.629 530.66142 530.66142 45000 -8431.9739 -8431.9739 -8495.7997 -8495.7997 247.01234 247.01234 23805.791 23805.791 -191.03892 -191.03892 Loop time of 13.4643 on 1 procs for 1000 steps with 2000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.270 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058478 | 0.058478 | 0.058478 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 1.07 Other | | 0.01502 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334798 ave 334798 max 334798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334798 Ave neighs/atom = 167.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.203317159249, Press = 0.780960307609122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8431.9739 -8431.9739 -8495.7997 -8495.7997 247.01234 247.01234 23805.791 23805.791 -191.03892 -191.03892 46000 -8426.3652 -8426.3652 -8491.7431 -8491.7431 253.01936 253.01936 23812.613 23812.613 84.250815 84.250815 Loop time of 16.1852 on 1 procs for 1000 steps with 2000 atoms Performance: 5.338 ns/day, 4.496 hours/ns, 61.785 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.95 Other | | 0.05504 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335176 ave 335176 max 335176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335176 Ave neighs/atom = 167.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235052645538, Press = 1.34379746043503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8426.3652 -8426.3652 -8491.7431 -8491.7431 253.01936 253.01936 23812.613 23812.613 84.250815 84.250815 47000 -8431.3448 -8431.3448 -8496.7467 -8496.7467 253.11217 253.11217 23791.785 23791.785 526.55332 526.55332 Loop time of 15.8603 on 1 procs for 1000 steps with 2000 atoms Performance: 5.448 ns/day, 4.406 hours/ns, 63.050 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36698 | 0.36698 | 0.36698 | 0.0 | 2.31 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334954 ave 334954 max 334954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334954 Ave neighs/atom = 167.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.255420074464, Press = 1.32463542450867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8431.3448 -8431.3448 -8496.7467 -8496.7467 253.11217 253.11217 23791.785 23791.785 526.55332 526.55332 48000 -8429.3893 -8429.3893 -8495.2196 -8495.2196 254.77018 254.77018 23781.089 23781.089 1975.8909 1975.8909 Loop time of 16.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.909 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.528 | 16.528 | 16.528 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28053 | 0.28053 | 0.28053 | 0.0 | 1.65 Other | | 0.06524 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335116 ave 335116 max 335116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335116 Ave neighs/atom = 167.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.283152739114, Press = 1.05129498114424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8429.3893 -8429.3893 -8495.2196 -8495.2196 254.77018 254.77018 23781.089 23781.089 1975.8909 1975.8909 49000 -8429.4604 -8429.4604 -8496.2348 -8496.2348 258.42362 258.42362 23761.742 23761.742 2992.1126 2992.1126 Loop time of 17.2235 on 1 procs for 1000 steps with 2000 atoms Performance: 5.016 ns/day, 4.784 hours/ns, 58.060 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089384 | 0.089384 | 0.089384 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20538 | 0.20538 | 0.20538 | 0.0 | 1.19 Other | | 0.03482 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335204 ave 335204 max 335204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335204 Ave neighs/atom = 167.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.303088479258, Press = 1.330074248033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8429.4604 -8429.4604 -8496.2348 -8496.2348 258.42362 258.42362 23761.742 23761.742 2992.1126 2992.1126 50000 -8431.5079 -8431.5079 -8497.1618 -8497.1618 254.08732 254.08732 23748.79 23748.79 3625.0439 3625.0439 Loop time of 16.733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.163 ns/day, 4.648 hours/ns, 59.762 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.376 | 16.376 | 16.376 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078707 | 0.078707 | 0.078707 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 1.58 Other | | 0.01419 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335182 ave 335182 max 335182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335182 Ave neighs/atom = 167.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.357728746029, Press = 0.364639877236054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8431.5079 -8431.5079 -8497.1618 -8497.1618 254.08732 254.08732 23748.79 23748.79 3625.0439 3625.0439 51000 -8431.1415 -8431.1415 -8494.959 -8494.959 246.9803 246.9803 23784.302 23784.302 1489.1289 1489.1289 Loop time of 16.8521 on 1 procs for 1000 steps with 2000 atoms Performance: 5.127 ns/day, 4.681 hours/ns, 59.340 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.416 | 16.416 | 16.416 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057904 | 0.057904 | 0.057904 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32344 | 0.32344 | 0.32344 | 0.0 | 1.92 Other | | 0.05451 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335202 ave 335202 max 335202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335202 Ave neighs/atom = 167.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.356492087671, Press = 0.458618337366872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8431.1415 -8431.1415 -8494.959 -8494.959 246.9803 246.9803 23784.302 23784.302 1489.1289 1489.1289 52000 -8430.1828 -8430.1828 -8496.3049 -8496.3049 255.89951 255.89951 23806.558 23806.558 -422.89871 -422.89871 Loop time of 16.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 5.171 ns/day, 4.641 hours/ns, 59.847 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078135 | 0.078135 | 0.078135 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22426 | 0.22426 | 0.22426 | 0.0 | 1.34 Other | | 0.05439 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335054 ave 335054 max 335054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335054 Ave neighs/atom = 167.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.305247666248, Press = 0.546923343193069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8430.1828 -8430.1828 -8496.3049 -8496.3049 255.89951 255.89951 23806.558 23806.558 -422.89871 -422.89871 53000 -8432.2982 -8432.2982 -8496.1338 -8496.1338 247.05024 247.05024 23798.732 23798.732 226.75031 226.75031 Loop time of 16.1152 on 1 procs for 1000 steps with 2000 atoms Performance: 5.361 ns/day, 4.476 hours/ns, 62.053 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.722 | 15.722 | 15.722 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24012 | 0.24012 | 0.24012 | 0.0 | 1.49 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335110 ave 335110 max 335110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335110 Ave neighs/atom = 167.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.293917615453, Press = 0.552107335866527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8432.2982 -8432.2982 -8496.1338 -8496.1338 247.05024 247.05024 23798.732 23798.732 226.75031 226.75031 54000 -8429.4603 -8429.4603 -8495.6847 -8495.6847 256.29521 256.29521 23813.676 23813.676 -858.41359 -858.41359 Loop time of 16.148 on 1 procs for 1000 steps with 2000 atoms Performance: 5.351 ns/day, 4.486 hours/ns, 61.927 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.849 | 15.849 | 15.849 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17526 | 0.17526 | 0.17526 | 0.0 | 1.09 Other | | 0.01459 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335070 ave 335070 max 335070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335070 Ave neighs/atom = 167.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291477570468, Press = 0.493281622911945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8429.4603 -8429.4603 -8495.6847 -8495.6847 256.29521 256.29521 23813.676 23813.676 -858.41359 -858.41359 55000 -8429.6935 -8429.6935 -8496.4839 -8496.4839 258.48592 258.48592 23827.022 23827.022 -1922.4449 -1922.4449 Loop time of 15.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.028 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058101 | 0.058101 | 0.058101 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25521 | 0.25521 | 0.25521 | 0.0 | 1.61 Other | | 0.03099 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335062 ave 335062 max 335062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335062 Ave neighs/atom = 167.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.282292105429, Press = 0.362751096961815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8429.6935 -8429.6935 -8496.4839 -8496.4839 258.48592 258.48592 23827.022 23827.022 -1922.4449 -1922.4449 56000 -8428.7915 -8428.7915 -8494.8415 -8494.8415 255.62014 255.62014 23830.76 23830.76 -2138.1231 -2138.1231 Loop time of 15.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 5.615 ns/day, 4.275 hours/ns, 64.985 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.107 | 15.107 | 15.107 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074156 | 0.074156 | 0.074156 | 0.0 | 0.48 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.86 Other | | 0.07441 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335146 ave 335146 max 335146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335146 Ave neighs/atom = 167.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366163018246, Press = 0.910874091321931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8428.7915 -8428.7915 -8494.8415 -8494.8415 255.62014 255.62014 23830.76 23830.76 -2138.1231 -2138.1231 57000 -8432.1861 -8432.1861 -8495.7993 -8495.7993 246.18973 246.18973 23817.639 23817.639 -1389.2252 -1389.2252 Loop time of 14.771 on 1 procs for 1000 steps with 2000 atoms Performance: 5.849 ns/day, 4.103 hours/ns, 67.700 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19307 | 0.19307 | 0.19307 | 0.0 | 1.31 Other | | 0.05425 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334966 ave 334966 max 334966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334966 Ave neighs/atom = 167.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371824493345, Press = 1.66405819500644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8432.1861 -8432.1861 -8495.7993 -8495.7993 246.18973 246.18973 23817.639 23817.639 -1389.2252 -1389.2252 58000 -8428.9638 -8428.9638 -8494.1877 -8494.1877 252.42305 252.42305 23802.703 23802.703 273.71432 273.71432 Loop time of 15.1366 on 1 procs for 1000 steps with 2000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.065 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.822 | 14.822 | 14.822 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077801 | 0.077801 | 0.077801 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 1.34 Other | | 0.03425 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335116 ave 335116 max 335116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335116 Ave neighs/atom = 167.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.349200992566, Press = 1.17451536773562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8428.9638 -8428.9638 -8494.1877 -8494.1877 252.42305 252.42305 23802.703 23802.703 273.71432 273.71432 59000 -8432.9593 -8432.9593 -8496.9915 -8496.9915 247.81153 247.81153 23792.831 23792.831 174.38914 174.38914 Loop time of 14.4907 on 1 procs for 1000 steps with 2000 atoms Performance: 5.962 ns/day, 4.025 hours/ns, 69.010 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.154 | 14.154 | 14.154 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098356 | 0.098356 | 0.098356 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19367 | 0.19367 | 0.19367 | 0.0 | 1.34 Other | | 0.04478 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335032 ave 335032 max 335032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335032 Ave neighs/atom = 167.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.343577693899, Press = 0.770391711335546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8432.9593 -8432.9593 -8496.9915 -8496.9915 247.81153 247.81153 23792.831 23792.831 174.38914 174.38914 60000 -8429.4729 -8429.4729 -8497.0418 -8497.0418 261.49869 261.49869 23798.159 23798.159 -149.32246 -149.32246 Loop time of 13.9246 on 1 procs for 1000 steps with 2000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.815 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19217 | 0.19217 | 0.19217 | 0.0 | 1.38 Other | | 0.01388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335092 ave 335092 max 335092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335092 Ave neighs/atom = 167.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309547643821, Press = 0.897274683520857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8429.4729 -8429.4729 -8497.0418 -8497.0418 261.49869 261.49869 23798.159 23798.159 -149.32246 -149.32246 61000 -8432.8835 -8432.8835 -8498.3329 -8498.3329 253.29611 253.29611 23787.183 23787.183 56.064525 56.064525 Loop time of 14.1802 on 1 procs for 1000 steps with 2000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.521 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.757 | 13.757 | 13.757 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.33017 | 0.33017 | 0.33017 | 0.0 | 2.33 Other | | 0.05483 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335168 ave 335168 max 335168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335168 Ave neighs/atom = 167.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.284509473499, Press = 0.518227837677383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8432.8835 -8432.8835 -8498.3329 -8498.3329 253.29611 253.29611 23787.183 23787.183 56.064525 56.064525 62000 -8428.3374 -8428.3374 -8494.3652 -8494.3652 255.53462 255.53462 23786.132 23786.132 1379.1778 1379.1778 Loop time of 14.5225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.859 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098535 | 0.098535 | 0.098535 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18328 | 0.18328 | 0.18328 | 0.0 | 1.26 Other | | 0.05325 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272740303784, Press = 1.15621102667758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8428.3374 -8428.3374 -8494.3652 -8494.3652 255.53462 255.53462 23786.132 23786.132 1379.1778 1379.1778 63000 -8428.489 -8428.489 -8495.2705 -8495.2705 258.45144 258.45144 23779.899 23779.899 1848.9061 1848.9061 Loop time of 14.1328 on 1 procs for 1000 steps with 2000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.757 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078079 | 0.078079 | 0.078079 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15268 | 0.15268 | 0.15268 | 0.0 | 1.08 Other | | 0.03431 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335088 ave 335088 max 335088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335088 Ave neighs/atom = 167.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286906762396, Press = 0.728097379174529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8428.489 -8428.489 -8495.2705 -8495.2705 258.45144 258.45144 23779.899 23779.899 1848.9061 1848.9061 64000 -8431.6719 -8431.6719 -8496.5853 -8496.5853 251.2216 251.2216 23753.049 23753.049 3482.1581 3482.1581 Loop time of 14.6278 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.363 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.346 | 14.346 | 14.346 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08065 | 0.08065 | 0.08065 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18664 | 0.18664 | 0.18664 | 0.0 | 1.28 Other | | 0.01496 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335044 ave 335044 max 335044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335044 Ave neighs/atom = 167.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.319393824315, Press = 0.673212268119439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8431.6719 -8431.6719 -8496.5853 -8496.5853 251.2216 251.2216 23753.049 23753.049 3482.1581 3482.1581 65000 -8428.114 -8428.114 -8495.321 -8495.321 260.09771 260.09771 23770.268 23770.268 2250.5794 2250.5794 Loop time of 15.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.759 ns/day, 4.167 hours/ns, 66.661 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23503 | 0.23503 | 0.23503 | 0.0 | 1.57 Other | | 0.04487 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335216 ave 335216 max 335216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335216 Ave neighs/atom = 167.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.333888966333, Press = 0.22276905947128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8428.114 -8428.114 -8495.321 -8495.321 260.09771 260.09771 23770.268 23770.268 2250.5794 2250.5794 66000 -8431.1071 -8431.1071 -8496.1146 -8496.1146 251.58593 251.58593 23785.489 23785.489 919.26752 919.26752 Loop time of 13.7374 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.794 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14947 | 0.14947 | 0.14947 | 0.0 | 1.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 1.15 Other | | 0.07549 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335056 ave 335056 max 335056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335056 Ave neighs/atom = 167.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23801.170559115 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0