# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645777106285*${_u_distance} variable latticeconst_converted equal 2.863645777106285*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364577710629 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 pair_coeff * * Fe #=== END kim_interactions ==================================== 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 23483.2330864207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2330864207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2330864207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.233 23483.233 2975.2292 2975.2292 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 Loop time of 62.2381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.388 ns/day, 17.288 hours/ns, 16.067 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.088 | 62.088 | 62.088 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028103 | 0.028103 | 0.028103 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 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: 176000.0 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 Loop time of 74.3679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.658 hours/ns, 13.447 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.227 | 74.227 | 74.227 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 0.03 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.14 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191256.0 ave 191256 max 191256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191256 Ave neighs/atom = 95.628000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 Loop time of 76.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.132 hours/ns, 13.145 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.955 | 75.955 | 75.955 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.03 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.083803 | 0.083803 | 0.083803 | 0.0 | 0.11 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193206.0 ave 193206 max 193206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193206 Ave neighs/atom = 96.603000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 Loop time of 76.0841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.134 hours/ns, 13.143 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.923 | 75.923 | 75.923 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025824 | 0.025824 | 0.025824 | 0.0 | 0.03 Output | 6.69e-05 | 6.69e-05 | 6.69e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.14 Other | | 0.03107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192290.0 ave 192290 max 192290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192290 Ave neighs/atom = 96.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 Loop time of 79.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.564 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.447 | 79.447 | 79.447 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04598 | 0.04598 | 0.04598 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.085366 | 0.085366 | 0.085366 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192662.0 ave 192662 max 192662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192662 Ave neighs/atom = 96.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.697424398613, Press = -297.284379495165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 Loop time of 80.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.268 hours/ns, 12.474 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.004 | 80.004 | 80.004 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.15 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192786.0 ave 192786 max 192786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192786 Ave neighs/atom = 96.393000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.62721099267, Press = -2.25692764978351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 Loop time of 78.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.914 | 77.914 | 77.914 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.22 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192734.0 ave 192734 max 192734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192734 Ave neighs/atom = 96.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.702031175587, Press = -37.4151955893247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 Loop time of 76.4877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.130 ns/day, 21.247 hours/ns, 13.074 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.352 | 76.352 | 76.352 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.098398 | 0.098398 | 0.098398 | 0.0 | 0.13 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191954.0 ave 191954 max 191954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191954 Ave neighs/atom = 95.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.307726680525, Press = 23.330323532232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 Loop time of 78.3673 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.769 hours/ns, 12.760 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.232 | 78.232 | 78.232 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.09834 | 0.09834 | 0.09834 | 0.0 | 0.13 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192710.0 ave 192710 max 192710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192710 Ave neighs/atom = 96.355000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076289433259, Press = -16.9012123120861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 Loop time of 79.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.001 hours/ns, 12.626 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.078 | 79.078 | 79.078 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.088506 | 0.088506 | 0.088506 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192920.0 ave 192920 max 192920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192920 Ave neighs/atom = 96.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177051367977, Press = 3.88428234617073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 Loop time of 75.7799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.050 hours/ns, 13.196 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.622 | 75.622 | 75.622 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.16 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192040.0 ave 192040 max 192040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192040 Ave neighs/atom = 96.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15818869721, Press = -1.68727875575473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 Loop time of 78.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.835 hours/ns, 12.722 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.48 | 78.48 | 78.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.087909 | 0.087909 | 0.087909 | 0.0 | 0.11 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193812.0 ave 193812 max 193812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193812 Ave neighs/atom = 96.906000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957802477072, Press = -4.35429290729375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 Loop time of 74.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.652 hours/ns, 13.450 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.223 | 74.223 | 74.223 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08796 | 0.08796 | 0.08796 | 0.0 | 0.12 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191778.0 ave 191778 max 191778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191778 Ave neighs/atom = 95.889000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.848667192743, Press = 0.549271708672854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.25251 -298.25251 Loop time of 77.0203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.395 hours/ns, 12.984 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.895 | 76.895 | 76.895 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087886 | 0.087886 | 0.087886 | 0.0 | 0.11 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192972.0 ave 192972 max 192972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192972 Ave neighs/atom = 96.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.651176451543, Press = -2.40442148149335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.25251 -298.25251 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 Loop time of 77.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.631 hours/ns, 12.842 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.746 | 77.746 | 77.746 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192206.0 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 96.103000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.557845078431, Press = 0.477326027603192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.11299 146.11299 Loop time of 79.0877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.969 hours/ns, 12.644 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.903 | 78.903 | 78.903 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046228 | 0.046228 | 0.046228 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.16 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192386.0 ave 192386 max 192386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192386 Ave neighs/atom = 96.193000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424442187611, Press = -4.24113196977779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.11299 146.11299 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07403 -793.07403 Loop time of 78.0932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.693 hours/ns, 12.805 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.933 | 77.933 | 77.933 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192814.0 ave 192814 max 192814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192814 Ave neighs/atom = 96.407000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.40939598708, Press = 5.12085799435397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07403 -793.07403 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.504 1673.504 Loop time of 76.59 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.057 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.431 | 76.431 | 76.431 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192468.0 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 96.234000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.509095846031, Press = -5.8595422982395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.504 1673.504 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3768 -1862.3768 Loop time of 76.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.191 hours/ns, 13.108 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.161 | 76.161 | 76.161 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.089398 | 0.089398 | 0.089398 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193124.0 ave 193124 max 193124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193124 Ave neighs/atom = 96.562000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.632975554429, Press = 0.926623154429234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3768 -1862.3768 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3233 2366.3233 Loop time of 74.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.746 hours/ns, 13.389 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.524 | 74.524 | 74.524 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.17 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192044.0 ave 192044 max 192044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192044 Ave neighs/atom = 96.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.84637389306, Press = -1.06954575273449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3233 2366.3233 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60118 254.60118 23711.706 23711.706 -1495.5995 -1495.5995 Loop time of 77.67 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.575 hours/ns, 12.875 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.543 | 77.543 | 77.543 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 0.03 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.08996 | 0.08996 | 0.08996 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193426.0 ave 193426 max 193426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193426 Ave neighs/atom = 96.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.86825838277, Press = -2.25343804932132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60118 254.60118 23711.706 23711.706 -1495.5995 -1495.5995 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.43278 249.43278 23690.88 23690.88 430.28696 430.28696 Loop time of 77.727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.591 hours/ns, 12.866 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.597 | 77.597 | 77.597 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026436 | 0.026436 | 0.026436 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.092957 | 0.092957 | 0.092957 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192242.0 ave 192242 max 192242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192242 Ave neighs/atom = 96.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.912634354356, Press = -0.160918004006429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.43278 249.43278 23690.88 23690.88 430.28696 430.28696 23000 -8446.8753 -8446.8753 -8511.4199 -8511.4199 249.79454 249.79454 23694.208 23694.208 -13.473285 -13.473285 Loop time of 77.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.483 hours/ns, 12.930 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.213 | 77.213 | 77.213 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.088019 | 0.088019 | 0.088019 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192444.0 ave 192444 max 192444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192444 Ave neighs/atom = 96.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851942688561, Press = -1.16548333737569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8446.8753 -8446.8753 -8511.4199 -8511.4199 249.79454 249.79454 23694.208 23694.208 -13.473285 -13.473285 24000 -8446.5159 -8446.5159 -8512.3557 -8512.3557 254.80676 254.80676 23696.21 23696.21 -308.15569 -308.15569 Loop time of 77.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.148 | 77.148 | 77.148 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192522.0 ave 192522 max 192522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192522 Ave neighs/atom = 96.261000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.797654976317, Press = -0.425000650185076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8446.5159 -8446.5159 -8512.3557 -8512.3557 254.80676 254.80676 23696.21 23696.21 -308.15569 -308.15569 25000 -8448.5688 -8448.5688 -8514.1713 -8514.1713 253.88815 253.88815 23687.018 23687.018 5.6758907 5.6758907 Loop time of 74.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.811 hours/ns, 13.348 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.772 | 74.772 | 74.772 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04596 | 0.04596 | 0.04596 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.088977 | 0.088977 | 0.088977 | 0.0 | 0.12 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192344.0 ave 192344 max 192344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192344 Ave neighs/atom = 96.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.721186315414, Press = -1.7032977377084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8448.5688 -8448.5688 -8514.1713 -8514.1713 253.88815 253.88815 23687.018 23687.018 5.6758907 5.6758907 26000 -8448.1742 -8448.1742 -8512.43 -8512.43 248.67651 248.67651 23709.817 23709.817 -1305.3861 -1305.3861 Loop time of 69.6113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.336 hours/ns, 14.365 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.486 | 69.486 | 69.486 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.088415 | 0.088415 | 0.088415 | 0.0 | 0.13 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192792.0 ave 192792 max 192792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192792 Ave neighs/atom = 96.396000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.712995585945, Press = -0.295082039631318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8448.1742 -8448.1742 -8512.43 -8512.43 248.67651 248.67651 23709.817 23709.817 -1305.3861 -1305.3861 27000 -8446.4709 -8446.4709 -8511.1034 -8511.1034 250.13476 250.13476 23656.875 23656.875 2818.5538 2818.5538 Loop time of 70.584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.607 hours/ns, 14.168 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.459 | 70.459 | 70.459 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.088316 | 0.088316 | 0.088316 | 0.0 | 0.13 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191982.0 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.61852300394, Press = -1.40392955669941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4709 -8446.4709 -8511.1034 -8511.1034 250.13476 250.13476 23656.875 23656.875 2818.5538 2818.5538 28000 -8449.5011 -8449.5011 -8513.4473 -8513.4473 247.47828 247.47828 23719.087 23719.087 -2066.6747 -2066.6747 Loop time of 69.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.131 | 69.131 | 69.131 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.18 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193282.0 ave 193282 max 193282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193282 Ave neighs/atom = 96.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.58763820238, Press = -1.42437650874186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8449.5011 -8449.5011 -8513.4473 -8513.4473 247.47828 247.47828 23719.087 23719.087 -2066.6747 -2066.6747 29000 -8445.9079 -8445.9079 -8511.968 -8511.968 255.65952 255.65952 23672.173 23672.173 1531.2857 1531.2857 Loop time of 70.554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.598 hours/ns, 14.174 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.408 | 70.408 | 70.408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.15 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191974.0 ave 191974 max 191974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191974 Ave neighs/atom = 95.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.583442788643, Press = 0.637696733476922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.9079 -8445.9079 -8511.968 -8511.968 255.65952 255.65952 23672.173 23672.173 1531.2857 1531.2857 30000 -8448.621 -8448.621 -8513.9811 -8513.9811 252.95029 252.95029 23704.194 23704.194 -1103.5262 -1103.5262 Loop time of 71.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.689 | 71.689 | 71.689 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088472 | 0.088472 | 0.088472 | 0.0 | 0.12 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193028.0 ave 193028 max 193028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193028 Ave neighs/atom = 96.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.602877872583, Press = -2.96476358337478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.621 -8448.621 -8513.9811 -8513.9811 252.95029 252.95029 23704.194 23704.194 -1103.5262 -1103.5262 31000 -8443.5314 -8443.5314 -8509.5701 -8509.5701 255.57664 255.57664 23697.433 23697.433 205.42015 205.42015 Loop time of 69.7963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.388 hours/ns, 14.327 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.672 | 69.672 | 69.672 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087579 | 0.087579 | 0.087579 | 0.0 | 0.13 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192414.0 ave 192414 max 192414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192414 Ave neighs/atom = 96.207000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.67027513657, Press = 1.8954317270565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8443.5314 -8443.5314 -8509.5701 -8509.5701 255.57664 255.57664 23697.433 23697.433 205.42015 205.42015 32000 -8447.6984 -8447.6984 -8512.6253 -8512.6253 251.2741 251.2741 23672.536 23672.536 1423.2331 1423.2331 Loop time of 70.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.706 hours/ns, 14.096 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.817 | 70.817 | 70.817 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08893 | 0.08893 | 0.08893 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192294.0 ave 192294 max 192294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192294 Ave neighs/atom = 96.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.731341237089, Press = -2.14054806413264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8447.6984 -8447.6984 -8512.6253 -8512.6253 251.2741 251.2741 23672.536 23672.536 1423.2331 1423.2331 33000 -8445.6946 -8445.6946 -8512.1874 -8512.1874 257.33402 257.33402 23718.313 23718.313 -1721.7296 -1721.7296 Loop time of 68.7679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.102 hours/ns, 14.542 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.643 | 68.643 | 68.643 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087788 | 0.087788 | 0.087788 | 0.0 | 0.13 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192998.0 ave 192998 max 192998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192998 Ave neighs/atom = 96.499000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.817178989356, Press = -0.101412638040047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8445.6946 -8445.6946 -8512.1874 -8512.1874 257.33402 257.33402 23718.313 23718.313 -1721.7296 -1721.7296 34000 -8444.7108 -8444.7108 -8513.0901 -8513.0901 264.63485 264.63485 23679.537 23679.537 930.93822 930.93822 Loop time of 70.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.505 hours/ns, 14.241 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.095 | 70.095 | 70.095 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 0.04 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.087286 | 0.087286 | 0.087286 | 0.0 | 0.12 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191760.0 ave 191760 max 191760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191760 Ave neighs/atom = 95.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.826604984398, Press = -0.459850542437422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8444.7108 -8444.7108 -8513.0901 -8513.0901 264.63485 264.63485 23679.537 23679.537 930.93822 930.93822 35000 -8448.3194 -8448.3194 -8514.5059 -8514.5059 256.14879 256.14879 23700.556 23700.556 -937.18984 -937.18984 Loop time of 71.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.293 | 71.293 | 71.293 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088018 | 0.088018 | 0.088018 | 0.0 | 0.12 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834.0 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.896761185501, Press = -0.991526220559478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8448.3194 -8448.3194 -8514.5059 -8514.5059 256.14879 256.14879 23700.556 23700.556 -937.18984 -937.18984 36000 -8445.2316 -8445.2316 -8511.8088 -8511.8088 257.66052 257.66052 23688.782 23688.782 341.74078 341.74078 Loop time of 70.5101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.182 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.37 | 70.37 | 70.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.04 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.15 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192372.0 ave 192372 max 192372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192372 Ave neighs/atom = 96.186000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957697353297, Press = -0.30245721551052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8445.2316 -8445.2316 -8511.8088 -8511.8088 257.66052 257.66052 23688.782 23688.782 341.74078 341.74078 37000 -8447.3092 -8447.3092 -8514.177 -8514.177 258.78526 258.78526 23701.236 23701.236 -839.67076 -839.67076 Loop time of 69.9314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.425 hours/ns, 14.300 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.806 | 69.806 | 69.806 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.088177 | 0.088177 | 0.088177 | 0.0 | 0.13 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192638.0 ave 192638 max 192638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192638 Ave neighs/atom = 96.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961532335402, Press = -1.26473306855198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.3092 -8447.3092 -8514.177 -8514.177 258.78526 258.78526 23701.236 23701.236 -839.67076 -839.67076 38000 -8448.6376 -8448.6376 -8513.3078 -8513.3078 250.28025 250.28025 23684.727 23684.727 365.49692 365.49692 Loop time of 67.4618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.739 hours/ns, 14.823 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.337 | 67.337 | 67.337 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087656 | 0.087656 | 0.087656 | 0.0 | 0.13 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192410.0 ave 192410 max 192410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192410 Ave neighs/atom = 96.205000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.994830725828, Press = -0.495413711670342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8448.6376 -8448.6376 -8513.3078 -8513.3078 250.28025 250.28025 23684.727 23684.727 365.49692 365.49692 39000 -8444.9963 -8444.9963 -8512.3425 -8512.3425 260.63673 260.63673 23703.408 23703.408 -761.98776 -761.98776 Loop time of 65.2605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.135 | 65.135 | 65.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.087477 | 0.087477 | 0.087477 | 0.0 | 0.13 Other | | 0.01213 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192750.0 ave 192750 max 192750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192750 Ave neighs/atom = 96.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060339885328, Press = -1.41958717217283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8444.9963 -8444.9963 -8512.3425 -8512.3425 260.63673 260.63673 23703.408 23703.408 -761.98776 -761.98776 40000 -8447.75 -8447.75 -8512.828 -8512.828 251.85839 251.85839 23699.808 23699.808 -515.58649 -515.58649 Loop time of 65.7227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.256 hours/ns, 15.215 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.598 | 65.598 | 65.598 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.087604 | 0.087604 | 0.087604 | 0.0 | 0.13 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192482.0 ave 192482 max 192482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192482 Ave neighs/atom = 96.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.085347085539, Press = 1.65256374909506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8447.75 -8447.75 -8512.828 -8512.828 251.85839 251.85839 23699.808 23699.808 -515.58649 -515.58649 41000 -8446.2598 -8446.2598 -8512.4512 -8512.4512 256.16762 256.16762 23667.609 23667.609 1778.3734 1778.3734 Loop time of 66.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.441 hours/ns, 15.063 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.263 | 66.263 | 66.263 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.04 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.088616 | 0.088616 | 0.088616 | 0.0 | 0.13 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192486.0 ave 192486 max 192486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192486 Ave neighs/atom = 96.243000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.156565109693, Press = -2.61167691385554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8446.2598 -8446.2598 -8512.4512 -8512.4512 256.16762 256.16762 23667.609 23667.609 1778.3734 1778.3734 42000 -8446.6999 -8446.6999 -8511.6099 -8511.6099 251.20856 251.20856 23712.808 23712.808 -1342.74 -1342.74 Loop time of 66.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.590 hours/ns, 14.942 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.8 | 66.8 | 66.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.0879 | 0.0879 | 0.0879 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193302.0 ave 193302 max 193302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193302 Ave neighs/atom = 96.651000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129717474381, Press = 0.223630757728216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8446.6999 -8446.6999 -8511.6099 -8511.6099 251.20856 251.20856 23712.808 23712.808 -1342.74 -1342.74 43000 -8449.9115 -8449.9115 -8514.583 -8514.583 250.28559 250.28559 23666.921 23666.921 1381.8131 1381.8131 Loop time of 68.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.932 hours/ns, 14.672 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.978 | 67.978 | 67.978 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049576 | 0.049576 | 0.049576 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.17 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192058.0 ave 192058 max 192058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192058 Ave neighs/atom = 96.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.089845248133, Press = -0.678941578282436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8449.9115 -8449.9115 -8514.583 -8514.583 250.28559 250.28559 23666.921 23666.921 1381.8131 1381.8131 44000 -8445.7923 -8445.7923 -8513.072 -8513.072 260.37936 260.37936 23717.296 23717.296 -1869.2483 -1869.2483 Loop time of 67.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.837 hours/ns, 14.746 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.668 | 67.668 | 67.668 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 0.04 Output | 0.0004409 | 0.0004409 | 0.0004409 | 0.0 | 0.00 Modify | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.16 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193314.0 ave 193314 max 193314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193314 Ave neighs/atom = 96.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.041006625428, Press = -0.942385256254584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8445.7923 -8445.7923 -8513.072 -8513.072 260.37936 260.37936 23717.296 23717.296 -1869.2483 -1869.2483 45000 -8448.9092 -8448.9092 -8513.9588 -8513.9588 251.74883 251.74883 23667.724 23667.724 1419.1014 1419.1014 Loop time of 66.3136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.186 | 66.186 | 66.186 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.04 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.090444 | 0.090444 | 0.090444 | 0.0 | 0.14 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192062.0 ave 192062 max 192062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192062 Ave neighs/atom = 96.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018488034138, Press = 0.53826861974989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.9092 -8448.9092 -8513.9588 -8513.9588 251.74883 251.74883 23667.724 23667.724 1419.1014 1419.1014 46000 -8445.2224 -8445.2224 -8511.6081 -8511.6081 256.91927 256.91927 23708.352 23708.352 -1066.1272 -1066.1272 Loop time of 65.829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.286 hours/ns, 15.191 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087511 | 0.087511 | 0.087511 | 0.0 | 0.13 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193110.0 ave 193110 max 193110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193110 Ave neighs/atom = 96.555000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.015425121902, Press = -2.83008025302144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8445.2224 -8445.2224 -8511.6081 -8511.6081 256.91927 256.91927 23708.352 23708.352 -1066.1272 -1066.1272 47000 -8447.6387 -8447.6387 -8513.8244 -8513.8244 256.1453 256.1453 23699.364 23699.364 -817.70011 -817.70011 Loop time of 66.7346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.537 hours/ns, 14.985 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.602 | 66.602 | 66.602 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 0.04 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.095994 | 0.095994 | 0.095994 | 0.0 | 0.14 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191976.0 ave 191976 max 191976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191976 Ave neighs/atom = 95.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.044156149515, Press = 1.10800599620026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.6387 -8447.6387 -8513.8244 -8513.8244 256.1453 256.1453 23699.364 23699.364 -817.70011 -817.70011 48000 -8446.7096 -8446.7096 -8512.628 -8512.628 255.11097 255.11097 23672.45 23672.45 1335.5274 1335.5274 Loop time of 65.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.206 hours/ns, 15.258 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.414 | 65.414 | 65.414 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.14 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192348.0 ave 192348 max 192348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192348 Ave neighs/atom = 96.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.099318680658, Press = -1.16906382379235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8446.7096 -8446.7096 -8512.628 -8512.628 255.11097 255.11097 23672.45 23672.45 1335.5274 1335.5274 49000 -8444.1563 -8444.1563 -8510.9948 -8510.9948 258.67178 258.67178 23714.836 23714.836 -1272.2499 -1272.2499 Loop time of 65.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.258 hours/ns, 15.214 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.604 | 65.604 | 65.604 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.087977 | 0.087977 | 0.087977 | 0.0 | 0.13 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193020.0 ave 193020 max 193020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193020 Ave neighs/atom = 96.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.10060331754, Press = -0.373138923341266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8444.1563 -8444.1563 -8510.9948 -8510.9948 258.67178 258.67178 23714.836 23714.836 -1272.2499 -1272.2499 50000 -8448.2664 -8448.2664 -8513.9629 -8513.9629 254.25208 254.25208 23664.529 23664.529 1671.1993 1671.1993 Loop time of 66.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.74 | 66.74 | 66.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191886.0 ave 191886 max 191886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191886 Ave neighs/atom = 95.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23691.223739286 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0