# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302343912422657*${_u_distance} variable latticeconst_converted equal 3.302343912422657*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30234391242266 Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36013.6300215875 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36013.6300215875*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36013.6300215875 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16118.153 -16118.153 -16183.565 -16183.565 253.15 253.15 36013.63 36013.63 1940.033 1940.033 1000 -16049.876 -16049.876 -16109.472 -16109.472 230.64482 230.64482 36215.711 36215.711 -2072.0927 -2072.0927 Loop time of 80.2447 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.290 hours/ns, 12.462 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.136 | 80.136 | 80.136 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.075991 | 0.075991 | 0.075991 | 0.0 | 0.09 Other | | 0.009681 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16049.876 -16049.876 -16109.472 -16109.472 230.64482 230.64482 36215.711 36215.711 -2072.0927 -2072.0927 2000 -16049.718 -16049.718 -16115.961 -16115.961 256.36806 256.36806 36140.158 36140.158 1297.2892 1297.2892 Loop time of 81.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.642 hours/ns, 12.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.403 | 81.403 | 81.403 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.076302 | 0.076302 | 0.076302 | 0.0 | 0.09 Other | | 0.009428 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380.0 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16049.718 -16049.718 -16115.961 -16115.961 256.36806 256.36806 36140.158 36140.158 1297.2892 1297.2892 3000 -16051.559 -16051.559 -16119.167 -16119.167 261.64803 261.64803 36127.38 36127.38 1785.6832 1785.6832 Loop time of 81.5209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.645 hours/ns, 12.267 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.415 | 81.415 | 81.415 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.074258 | 0.074258 | 0.074258 | 0.0 | 0.09 Other | | 0.009372 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128334.0 ave 128334 max 128334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128334 Ave neighs/atom = 64.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16051.559 -16051.559 -16119.167 -16119.167 261.64803 261.64803 36127.38 36127.38 1785.6832 1785.6832 4000 -16051.769 -16051.769 -16114.196 -16114.196 241.59897 241.59897 36228.135 36228.135 -3288.1157 -3288.1157 Loop time of 78.5362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.816 hours/ns, 12.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.434 | 78.434 | 78.434 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.07181 | 0.07181 | 0.07181 | 0.0 | 0.09 Other | | 0.00903 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128298.0 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16051.769 -16051.769 -16114.196 -16114.196 241.59897 241.59897 36228.135 36228.135 -3288.1157 -3288.1157 5000 -16051.52 -16051.52 -16116.006 -16116.006 249.56786 249.56786 36130.793 36130.793 1553.9474 1553.9474 Loop time of 78.7361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.871 hours/ns, 12.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.633 | 78.633 | 78.633 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.072179 | 0.072179 | 0.072179 | 0.0 | 0.09 Other | | 0.009004 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128438.0 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 245.361371716339, Press = -392.84833342793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16051.52 -16051.52 -16116.006 -16116.006 249.56786 249.56786 36130.793 36130.793 1553.9474 1553.9474 6000 -16052.187 -16052.187 -16115.114 -16115.114 243.53155 243.53155 36166.929 36166.929 -256.81313 -256.81313 Loop time of 78.3995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.778 hours/ns, 12.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.294 | 78.294 | 78.294 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.03 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.074729 | 0.074729 | 0.074729 | 0.0 | 0.10 Other | | 0.008991 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.828634328995, Press = -7.56250475503525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16052.187 -16052.187 -16115.114 -16115.114 243.53155 243.53155 36166.929 36166.929 -256.81313 -256.81313 7000 -16052.519 -16052.519 -16114.179 -16114.179 238.63111 238.63111 36209.444 36209.444 -2234.6398 -2234.6398 Loop time of 78.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.901 hours/ns, 12.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.737 | 78.737 | 78.737 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.10 Other | | 0.009 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128452.0 ave 128452 max 128452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128452 Ave neighs/atom = 64.226000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447481162832, Press = -15.0086078683342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16052.519 -16052.519 -16114.179 -16114.179 238.63111 238.63111 36209.444 36209.444 -2234.6398 -2234.6398 8000 -16051.292 -16051.292 -16119.387 -16119.387 263.53193 263.53193 36105.951 36105.951 2756.7542 2756.7542 Loop time of 79.2702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.164 | 79.164 | 79.164 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.075607 | 0.075607 | 0.075607 | 0.0 | 0.10 Other | | 0.009041 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128320.0 ave 128320 max 128320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128320 Ave neighs/atom = 64.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272225857994, Press = -6.61973443196013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16051.292 -16051.292 -16119.387 -16119.387 263.53193 263.53193 36105.951 36105.951 2756.7542 2756.7542 9000 -16051.461 -16051.461 -16121.158 -16121.158 269.73574 269.73574 36140.274 36140.274 1002.8846 1002.8846 Loop time of 79.2985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.027 hours/ns, 12.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.192 | 79.192 | 79.192 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.075453 | 0.075453 | 0.075453 | 0.0 | 0.10 Other | | 0.009139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128368.0 ave 128368 max 128368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128368 Ave neighs/atom = 64.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.824802777855, Press = -6.77679348693948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16051.461 -16051.461 -16121.158 -16121.158 269.73574 269.73574 36140.274 36140.274 1002.8846 1002.8846 10000 -16051.301 -16051.301 -16119.111 -16119.111 262.43251 262.43251 36136.223 36136.223 1292.0937 1292.0937 Loop time of 79.2166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.11 | 79.11 | 79.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.075583 | 0.075583 | 0.075583 | 0.0 | 0.10 Other | | 0.009027 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108355058502, Press = -9.52998920486632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16051.301 -16051.301 -16119.111 -16119.111 262.43251 262.43251 36136.223 36136.223 1292.0937 1292.0937 11000 -16053.128 -16053.128 -16114.066 -16114.066 235.83889 235.83889 36190.316 36190.316 -1337.9454 -1337.9454 Loop time of 79.4073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.058 hours/ns, 12.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.3 | 79.3 | 79.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.075885 | 0.075885 | 0.075885 | 0.0 | 0.10 Other | | 0.009084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.973153337793, Press = 2.03562589144881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16053.128 -16053.128 -16114.066 -16114.066 235.83889 235.83889 36190.316 36190.316 -1337.9454 -1337.9454 12000 -16050.589 -16050.589 -16117.081 -16117.081 257.3286 257.3286 36167.672 36167.672 -133.31496 -133.31496 Loop time of 80.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.291 hours/ns, 12.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.141 | 80.141 | 80.141 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.076249 | 0.076249 | 0.076249 | 0.0 | 0.10 Other | | 0.009162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.956893238741, Press = -5.65086047081916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16050.589 -16050.589 -16117.081 -16117.081 257.3286 257.3286 36167.672 36167.672 -133.31496 -133.31496 13000 -16052.93 -16052.93 -16116.917 -16116.917 247.63689 247.63689 36144.104 36144.104 947.60422 947.60422 Loop time of 77.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.660 hours/ns, 12.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.87 | 77.87 | 77.87 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.074692 | 0.074692 | 0.074692 | 0.0 | 0.10 Other | | 0.008959 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300.0 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.024072075495, Press = -3.13755436694314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16052.93 -16052.93 -16116.917 -16116.917 247.63689 247.63689 36144.104 36144.104 947.60422 947.60422 14000 -16050.968 -16050.968 -16116.366 -16116.366 253.09781 253.09781 36168.632 36168.632 -236.348 -236.348 Loop time of 80.2113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.281 hours/ns, 12.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.104 | 80.104 | 80.104 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.076343 | 0.076343 | 0.076343 | 0.0 | 0.10 Other | | 0.009182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400.0 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.200000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995696466135, Press = -2.95687793133652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16050.968 -16050.968 -16116.366 -16116.366 253.09781 253.09781 36168.632 36168.632 -236.348 -236.348 15000 -16054.178 -16054.178 -16115.501 -16115.501 237.3263 237.3263 36173.306 36173.306 -476.92718 -476.92718 Loop time of 79.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.030 hours/ns, 12.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.202 | 79.202 | 79.202 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.075454 | 0.075454 | 0.075454 | 0.0 | 0.10 Other | | 0.009085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326.0 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.782030815608, Press = -4.76341933200918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16054.178 -16054.178 -16115.501 -16115.501 237.3263 237.3263 36173.306 36173.306 -476.92718 -476.92718 16000 -16048.308 -16048.308 -16119.317 -16119.317 274.80936 274.80936 36144.775 36144.775 966.02226 966.02226 Loop time of 79.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.099 hours/ns, 12.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.451 | 79.451 | 79.451 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.075703 | 0.075703 | 0.075703 | 0.0 | 0.10 Other | | 0.009135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128368.0 ave 128368 max 128368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128368 Ave neighs/atom = 64.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875607602981, Press = 0.35357745230011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16048.308 -16048.308 -16119.317 -16119.317 274.80936 274.80936 36144.775 36144.775 966.02226 966.02226 17000 -16054.228 -16054.228 -16116.753 -16116.753 241.97884 241.97884 36196.489 36196.489 -1817.6995 -1817.6995 Loop time of 80.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.300 hours/ns, 12.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.172 | 80.172 | 80.172 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.076769 | 0.076769 | 0.076769 | 0.0 | 0.10 Other | | 0.009223 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.881955947793, Press = -3.49163236662375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16054.228 -16054.228 -16116.753 -16116.753 241.97884 241.97884 36196.489 36196.489 -1817.6995 -1817.6995 18000 -16052.689 -16052.689 -16119.255 -16119.255 257.6154 257.6154 36127.816 36127.816 1649.3915 1649.3915 Loop time of 79.4475 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.069 hours/ns, 12.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.34 | 79.34 | 79.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.07605 | 0.07605 | 0.07605 | 0.0 | 0.10 Other | | 0.00913 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.806289087532, Press = -0.774256534061245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16052.689 -16052.689 -16119.255 -16119.255 257.6154 257.6154 36127.816 36127.816 1649.3915 1649.3915 19000 -16049.659 -16049.659 -16114.144 -16114.144 249.56251 249.56251 36165.381 36165.381 201.46729 201.46729 Loop time of 78.9482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.930 hours/ns, 12.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.842 | 78.842 | 78.842 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.075344 | 0.075344 | 0.075344 | 0.0 | 0.10 Other | | 0.009012 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258.0 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.786369864912, Press = -0.98038735706193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16049.659 -16049.659 -16114.144 -16114.144 249.56251 249.56251 36165.381 36165.381 201.46729 201.46729 20000 -16051.62 -16051.62 -16118.898 -16118.898 260.37249 260.37249 36178.601 36178.601 -864.43085 -864.43085 Loop time of 79.7154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.608 | 79.608 | 79.608 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.075896 | 0.075896 | 0.075896 | 0.0 | 0.10 Other | | 0.009075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382.0 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948987450693, Press = -6.180802675486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16051.62 -16051.62 -16118.898 -16118.898 260.37249 260.37249 36178.601 36178.601 -864.43085 -864.43085 21000 -16050.595 -16050.595 -16119.287 -16119.287 265.84351 265.84351 36184.329 36184.329 -1253.9518 -1253.9518 Loop time of 80.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.227 hours/ns, 12.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.911 | 79.911 | 79.911 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.076254 | 0.076254 | 0.076254 | 0.0 | 0.10 Other | | 0.00921 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128286.0 ave 128286 max 128286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128286 Ave neighs/atom = 64.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.985312605712, Press = -1.49019590008644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16050.595 -16050.595 -16119.287 -16119.287 265.84351 265.84351 36184.329 36184.329 -1253.9518 -1253.9518 22000 -16049.99 -16049.99 -16115.365 -16115.365 253.00767 253.00767 36178.61 36178.61 -728.60415 -728.60415 Loop time of 79.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.577 | 79.577 | 79.577 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.076249 | 0.076249 | 0.076249 | 0.0 | 0.10 Other | | 0.01039 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.027012785661, Press = -1.22042661027484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16049.99 -16049.99 -16115.365 -16115.365 253.00767 253.00767 36178.61 36178.61 -728.60415 -728.60415 23000 -16051.303 -16051.303 -16121.31 -16121.31 270.93335 270.93335 36138.309 36138.309 1148.4487 1148.4487 Loop time of 78.832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.726 | 78.726 | 78.726 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.075371 | 0.075371 | 0.075371 | 0.0 | 0.10 Other | | 0.008982 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128376.0 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 64.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.998870599606, Press = -0.329484576574283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16051.303 -16051.303 -16121.31 -16121.31 270.93335 270.93335 36138.309 36138.309 1148.4487 1148.4487 24000 -16051.494 -16051.494 -16114.004 -16114.004 241.92056 241.92056 36093.603 36093.603 3904.7144 3904.7144 Loop time of 79.1542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.987 hours/ns, 12.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.048 | 79.048 | 79.048 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.075483 | 0.075483 | 0.075483 | 0.0 | 0.10 Other | | 0.00904 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306.0 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.036451813919, Press = 0.796270899042934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16051.494 -16051.494 -16114.004 -16114.004 241.92056 241.92056 36093.603 36093.603 3904.7144 3904.7144 25000 -16051.437 -16051.437 -16114.994 -16114.994 245.96979 245.96979 36165.277 36165.277 -63.949886 -63.949886 Loop time of 78.766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.659 | 78.659 | 78.659 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.075497 | 0.075497 | 0.075497 | 0.0 | 0.10 Other | | 0.009449 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128436.0 ave 128436 max 128436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128436 Ave neighs/atom = 64.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.979446150908, Press = -2.74903226439506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16051.437 -16051.437 -16114.994 -16114.994 245.96979 245.96979 36165.277 36165.277 -63.949886 -63.949886 26000 -16050.643 -16050.643 -16114.945 -16114.945 248.85892 248.85892 36191.739 36191.739 -1321.4264 -1321.4264 Loop time of 77.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.533 | 77.533 | 77.533 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.073984 | 0.073984 | 0.073984 | 0.0 | 0.10 Other | | 0.008831 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.032850534407, Press = -1.22529024088777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16050.643 -16050.643 -16114.945 -16114.945 248.85892 248.85892 36191.739 36191.739 -1321.4264 -1321.4264 27000 -16052.89 -16052.89 -16117.343 -16117.343 249.43823 249.43823 36169.648 36169.648 -385.70867 -385.70867 Loop time of 77.897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.638 hours/ns, 12.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.792 | 77.792 | 77.792 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.074259 | 0.074259 | 0.074259 | 0.0 | 0.10 Other | | 0.008896 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128332.0 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018007920629, Press = -1.41713485335311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16052.89 -16052.89 -16117.343 -16117.343 249.43823 249.43823 36169.648 36169.648 -385.70867 -385.70867 28000 -16053.481 -16053.481 -16119.444 -16119.444 255.28142 255.28142 36137.375 36137.375 1136.7977 1136.7977 Loop time of 78.4634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.358 | 78.358 | 78.358 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.075195 | 0.075195 | 0.075195 | 0.0 | 0.10 Other | | 0.008968 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128320.0 ave 128320 max 128320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128320 Ave neighs/atom = 64.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.054007051196, Press = -0.409673737183346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16053.481 -16053.481 -16119.444 -16119.444 255.28142 255.28142 36137.375 36137.375 1136.7977 1136.7977 29000 -16052.379 -16052.379 -16116.834 -16116.834 249.44784 249.44784 36196.57 36196.57 -1650.8141 -1650.8141 Loop time of 78.0532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.681 hours/ns, 12.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.948 | 77.948 | 77.948 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.074968 | 0.074968 | 0.074968 | 0.0 | 0.10 Other | | 0.008996 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128312.0 ave 128312 max 128312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128312 Ave neighs/atom = 64.156000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.069590227746, Press = -0.543189128517662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16052.379 -16052.379 -16116.834 -16116.834 249.44784 249.44784 36196.57 36196.57 -1650.8141 -1650.8141 30000 -16049.848 -16049.848 -16114.292 -16114.292 249.40538 249.40538 36121.956 36121.956 2338.5063 2338.5063 Loop time of 77.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.524 hours/ns, 12.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.383 | 77.383 | 77.383 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.07405 | 0.07405 | 0.07405 | 0.0 | 0.10 Other | | 0.008811 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114842255881, Press = -1.1287850522322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16049.848 -16049.848 -16114.292 -16114.292 249.40538 249.40538 36121.956 36121.956 2338.5063 2338.5063 31000 -16053.779 -16053.779 -16117.948 -16117.948 248.33952 248.33952 36189.954 36189.954 -1539.3847 -1539.3847 Loop time of 77.6919 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.581 hours/ns, 12.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.588 | 77.588 | 77.588 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.073936 | 0.073936 | 0.073936 | 0.0 | 0.10 Other | | 0.008807 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128452.0 ave 128452 max 128452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128452 Ave neighs/atom = 64.226000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.125474107852, Press = -1.70906038294645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16053.779 -16053.779 -16117.948 -16117.948 248.33952 248.33952 36189.954 36189.954 -1539.3847 -1539.3847 32000 -16051.599 -16051.599 -16115.882 -16115.882 248.78014 248.78014 36172.254 36172.254 -419.42574 -419.42574 Loop time of 77.4201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.316 | 77.316 | 77.316 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.073924 | 0.073924 | 0.073924 | 0.0 | 0.10 Other | | 0.008854 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.116112479492, Press = -0.658557304608063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16051.599 -16051.599 -16115.882 -16115.882 248.78014 248.78014 36172.254 36172.254 -419.42574 -419.42574 33000 -16053.207 -16053.207 -16117.624 -16117.624 249.30159 249.30159 36137.439 36137.439 1278.3352 1278.3352 Loop time of 78.0846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.690 hours/ns, 12.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.98 | 77.98 | 77.98 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.074375 | 0.074375 | 0.074375 | 0.0 | 0.10 Other | | 0.00893 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358.0 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040401192156, Press = -0.389379738852163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16053.207 -16053.207 -16117.624 -16117.624 249.30159 249.30159 36137.439 36137.439 1278.3352 1278.3352 34000 -16050.735 -16050.735 -16116.131 -16116.131 253.08942 253.08942 36182.765 36182.765 -870.29636 -870.29636 Loop time of 77.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.498 hours/ns, 12.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.289 | 77.289 | 77.289 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.073643 | 0.073643 | 0.073643 | 0.0 | 0.10 Other | | 0.008799 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128360.0 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.180000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.016501566844, Press = -1.5799695409133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16050.735 -16050.735 -16116.131 -16116.131 253.08942 253.08942 36182.765 36182.765 -870.29636 -870.29636 35000 -16052.644 -16052.644 -16119.633 -16119.633 259.25347 259.25347 36138.167 36138.167 1209.3606 1209.3606 Loop time of 78.5906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.831 hours/ns, 12.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.485 | 78.485 | 78.485 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.075072 | 0.075072 | 0.075072 | 0.0 | 0.10 Other | | 0.00896 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128310.0 ave 128310 max 128310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128310 Ave neighs/atom = 64.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.964062809566, Press = -0.628419992386405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16052.644 -16052.644 -16119.633 -16119.633 259.25347 259.25347 36138.167 36138.167 1209.3606 1209.3606 36000 -16050.178 -16050.178 -16115.872 -16115.872 254.24135 254.24135 36176.036 36176.036 -546.84278 -546.84278 Loop time of 76.9797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.383 hours/ns, 12.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.876 | 76.876 | 76.876 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.07378 | 0.07378 | 0.07378 | 0.0 | 0.10 Other | | 0.008824 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128294.0 ave 128294 max 128294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128294 Ave neighs/atom = 64.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.950297016591, Press = -1.14236161688411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16050.178 -16050.178 -16115.872 -16115.872 254.24135 254.24135 36176.036 36176.036 -546.84278 -546.84278 37000 -16051.962 -16051.962 -16115.178 -16115.178 244.65175 244.65175 36182.349 36182.349 -880.80761 -880.80761 Loop time of 73.8655 on 1 procs for 1000 steps with 2000 atoms Performance: 1.170 ns/day, 20.518 hours/ns, 13.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.766 | 73.766 | 73.766 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.070757 | 0.070757 | 0.070757 | 0.0 | 0.10 Other | | 0.008299 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.984892510713, Press = -0.451503735714171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16051.962 -16051.962 -16115.178 -16115.178 244.65175 244.65175 36182.349 36182.349 -880.80761 -880.80761 38000 -16050.187 -16050.187 -16119.123 -16119.123 266.78661 266.78661 36138.995 36138.995 1241.7829 1241.7829 Loop time of 74.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.783 hours/ns, 13.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.717 | 74.717 | 74.717 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.10 Other | | 0.008465 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352.0 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.953078075414, Press = -0.883825842523529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16050.187 -16050.187 -16119.123 -16119.123 266.78661 266.78661 36138.995 36138.995 1241.7829 1241.7829 39000 -16051.617 -16051.617 -16119.085 -16119.085 261.10899 261.10899 36159.853 36159.853 64.687073 64.687073 Loop time of 74.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.626 hours/ns, 13.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.152 | 74.152 | 74.152 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.071064 | 0.071064 | 0.071064 | 0.0 | 0.10 Other | | 0.008369 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128322.0 ave 128322 max 128322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128322 Ave neighs/atom = 64.161000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.02074627819, Press = -1.54881905601874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16051.617 -16051.617 -16119.085 -16119.085 261.10899 261.10899 36159.853 36159.853 64.687073 64.687073 40000 -16050.234 -16050.234 -16114.96 -16114.96 250.49659 250.49659 36198.204 36198.204 -1738.1447 -1738.1447 Loop time of 73.9731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.168 ns/day, 20.548 hours/ns, 13.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.873 | 73.873 | 73.873 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.070984 | 0.070984 | 0.070984 | 0.0 | 0.10 Other | | 0.008325 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268.0 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.056259704533, Press = -0.787548505789293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16050.234 -16050.234 -16114.96 -16114.96 250.49659 250.49659 36198.204 36198.204 -1738.1447 -1738.1447 41000 -16050.666 -16050.666 -16117.1 -16117.1 257.10611 257.10611 36181.21 36181.21 -966.23027 -966.23027 Loop time of 74.2812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.634 hours/ns, 13.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.181 | 74.181 | 74.181 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.070899 | 0.070899 | 0.070899 | 0.0 | 0.10 Other | | 0.008342 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058596853867, Press = -0.292344323508961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16050.666 -16050.666 -16117.1 -16117.1 257.10611 257.10611 36181.21 36181.21 -966.23027 -966.23027 42000 -16055.907 -16055.907 -16116.838 -16116.838 235.80929 235.80929 36123.441 36123.441 1950.5037 1950.5037 Loop time of 73.7616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.171 ns/day, 20.489 hours/ns, 13.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.662 | 73.662 | 73.662 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.070767 | 0.070767 | 0.070767 | 0.0 | 0.10 Other | | 0.008292 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252.0 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062534653524, Press = 0.301740954345915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16055.907 -16055.907 -16116.838 -16116.838 235.80929 235.80929 36123.441 36123.441 1950.5037 1950.5037 43000 -16050.577 -16050.577 -16116.188 -16116.188 253.91917 253.91917 36156.191 36156.191 517.86256 517.86256 Loop time of 74.4359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.161 ns/day, 20.677 hours/ns, 13.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.336 | 74.336 | 74.336 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.071005 | 0.071005 | 0.071005 | 0.0 | 0.10 Other | | 0.008355 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128410.0 ave 128410 max 128410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128410 Ave neighs/atom = 64.205000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.015616707898, Press = -1.67389678639343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16050.577 -16050.577 -16116.188 -16116.188 253.91917 253.91917 36156.191 36156.191 517.86256 517.86256 44000 -16052.84 -16052.84 -16119.21 -16119.21 256.86073 256.86073 36177.685 36177.685 -939.19652 -939.19652 Loop time of 74.3788 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.661 hours/ns, 13.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.278 | 74.278 | 74.278 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.071259 | 0.071259 | 0.071259 | 0.0 | 0.10 Other | | 0.008521 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352.0 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.026975668953, Press = -0.815882440552636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16052.84 -16052.84 -16119.21 -16119.21 256.86073 256.86073 36177.685 36177.685 -939.19652 -939.19652 45000 -16049.877 -16049.877 -16112.944 -16112.944 244.07592 244.07592 36182.769 36182.769 -812.83109 -812.83109 Loop time of 73.9999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.168 ns/day, 20.556 hours/ns, 13.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.899 | 73.899 | 73.899 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.071618 | 0.071618 | 0.071618 | 0.0 | 0.10 Other | | 0.008354 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328.0 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.036905297048, Press = -0.383400628623274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16049.877 -16049.877 -16112.944 -16112.944 244.07592 244.07592 36182.769 36182.769 -812.83109 -812.83109 46000 -16051.797 -16051.797 -16115.497 -16115.497 246.5246 246.5246 36161.768 36161.768 168.51014 168.51014 Loop time of 75.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.147 ns/day, 20.919 hours/ns, 13.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.208 | 75.208 | 75.208 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.071868 | 0.071868 | 0.071868 | 0.0 | 0.10 Other | | 0.008517 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128336.0 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36163.7171932205 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0