# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.149889349937439*${_u_distance}
variable latticeconst_converted equal 4.149889349937439*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.14988934993744
Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893
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 (41.498893 41.498893 41.498893)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXfPBfxH/Si_Au_Al.adp.txt Au
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71467.6581403221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71467.6581403221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71467.6581403221 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.859 | 6.859 | 6.859 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15293.368   -15293.368     -15444.9     -15444.9       293.15       293.15    71467.658    71467.658     2264.749     2264.749 
    1000   -15139.144   -15139.144   -15297.371   -15297.371    306.10198    306.10198    72645.901    72645.901    367.63966    367.63966 
Loop time of 17.9092 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.824 ns/day, 4.975 hours/ns, 55.837 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.632     | 17.632     | 17.632     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041169   | 0.041169   | 0.041169   |   0.0 |  0.23
Output  | 5.69e-05   | 5.69e-05   | 5.69e-05   |   0.0 |  0.00
Modify  | 0.21534    | 0.21534    | 0.21534    |   0.0 |  1.20
Other   |            | 0.02079    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        268000.0 ave      268000 max      268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67.000000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15139.144   -15139.144   -15297.371   -15297.371    306.10198    306.10198    72645.901    72645.901    367.63966    367.63966 
    2000   -15157.599   -15157.599   -15303.491   -15303.491    282.23761    282.23761    72574.047    72574.047    821.15881    821.15881 
Loop time of 20.8143 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.151 ns/day, 5.782 hours/ns, 48.044 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    | 20.488     | 20.488     | 20.488     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041583   | 0.041583   | 0.041583   |   0.0 |  0.20
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.25801    | 0.25801    | 0.25801    |   0.0 |  1.24
Other   |            | 0.02714    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6024.00 ave        6024 max        6024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269515.0 ave      269515 max      269515 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269515
Ave neighs/atom = 67.378750
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15157.599   -15157.599   -15303.491   -15303.491    282.23761    282.23761    72574.047    72574.047    821.15881    821.15881 
    3000   -15149.236   -15149.236   -15300.716   -15300.716    293.04703    293.04703    72626.572    72626.572    257.42895    257.42895 
Loop time of 20.7966 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.155 ns/day, 5.777 hours/ns, 48.085 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.503     | 20.503     | 20.503     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041601   | 0.041601   | 0.041601   |   0.0 |  0.20
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.21093    | 0.21093    | 0.21093    |   0.0 |  1.01
Other   |            | 0.04087    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6033.00 ave        6033 max        6033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269587.0 ave      269587 max      269587 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269587
Ave neighs/atom = 67.396750
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15149.236   -15149.236   -15300.716   -15300.716    293.04703    293.04703    72626.572    72626.572    257.42895    257.42895 
    4000   -15146.072   -15146.072   -15299.261   -15299.261    296.35415    296.35415    72638.405    72638.405    121.00418    121.00418 
Loop time of 19.4872 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.434 ns/day, 5.413 hours/ns, 51.316 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.188     | 19.188     | 19.188     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061896   | 0.061896   | 0.061896   |   0.0 |  0.32
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.21613    | 0.21613    | 0.21613    |   0.0 |  1.11
Other   |            | 0.02068    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6044.00 ave        6044 max        6044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269568.0 ave      269568 max      269568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269568
Ave neighs/atom = 67.392000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15146.072   -15146.072   -15299.261   -15299.261    296.35415    296.35415    72638.405    72638.405    121.00418    121.00418 
    5000   -15150.049   -15150.049   -15304.118   -15304.118    298.05637    298.05637    72666.763    72666.763   -1125.7224   -1125.7224 
Loop time of 19.8554 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.584     | 19.584     | 19.584     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061807   | 0.061807   | 0.061807   |   0.0 |  0.31
Output  | 6.33e-05   | 6.33e-05   | 6.33e-05   |   0.0 |  0.00
Modify  | 0.18914    | 0.18914    | 0.18914    |   0.0 |  0.95
Other   |            | 0.02068    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6029.00 ave        6029 max        6029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269399.0 ave      269399 max      269399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269399
Ave neighs/atom = 67.349750
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 = 297.153083033729, Press = 269.152130570902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15150.049   -15150.049   -15304.118   -15304.118    298.05637    298.05637    72666.763    72666.763   -1125.7224   -1125.7224 
    6000   -15152.845   -15152.845   -15302.959   -15302.959    290.40688    290.40688    72586.052    72586.052    749.29293    749.29293 
Loop time of 20.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.305 ns/day, 5.574 hours/ns, 49.831 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.829     | 19.829     | 19.829     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041254   | 0.041254   | 0.041254   |   0.0 |  0.21
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.17703    | 0.17703    | 0.17703    |   0.0 |  0.88
Other   |            | 0.02079    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5975.00 ave        5975 max        5975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269482.0 ave      269482 max      269482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269482
Ave neighs/atom = 67.370500
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 = 292.934052626655, Press = 59.7916011557456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15152.845   -15152.845   -15302.959   -15302.959    290.40688    290.40688    72586.052    72586.052    749.29293    749.29293 
    7000   -15148.604   -15148.604   -15300.845   -15300.845    294.52008    294.52008    72606.415    72606.415     681.9255     681.9255 
Loop time of 22.0999 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.910 ns/day, 6.139 hours/ns, 45.249 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.839     | 21.839     | 21.839     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041773   | 0.041773   | 0.041773   |   0.0 |  0.19
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.19796    | 0.19796    | 0.19796    |   0.0 |  0.90
Other   |            | 0.02074    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6048.00 ave        6048 max        6048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269528.0 ave      269528 max      269528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269528
Ave neighs/atom = 67.382000
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 = 293.031433301581, Press = 3.60270864127411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15148.604   -15148.604   -15300.845   -15300.845    294.52008    294.52008    72606.415    72606.415     681.9255     681.9255 
    8000   -15147.708   -15147.708   -15302.655   -15302.655    299.75449    299.75449    72647.996    72647.996   -420.37267   -420.37267 
Loop time of 19.5293 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.424 ns/day, 5.425 hours/ns, 51.205 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.267     | 19.267     | 19.267     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042527   | 0.042527   | 0.042527   |   0.0 |  0.22
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.19866    | 0.19866    | 0.19866    |   0.0 |  1.02
Other   |            | 0.02091    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269463.0 ave      269463 max      269463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269463
Ave neighs/atom = 67.365750
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 = 292.777857010768, Press = 15.4271815927785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15147.708   -15147.708   -15302.655   -15302.655    299.75449    299.75449    72647.996    72647.996   -420.37267   -420.37267 
    9000    -15147.63    -15147.63   -15301.941   -15301.941    298.52537    298.52537    72637.288    72637.288    -220.9389    -220.9389 
Loop time of 20.8068 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.152 ns/day, 5.780 hours/ns, 48.061 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    | 20.526     | 20.526     | 20.526     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041759   | 0.041759   | 0.041759   |   0.0 |  0.20
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.21779    | 0.21779    | 0.21779    |   0.0 |  1.05
Other   |            | 0.02077    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5995.00 ave        5995 max        5995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269502.0 ave      269502 max      269502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269502
Ave neighs/atom = 67.375500
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 = 292.783391458542, Press = 1.62858493964931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -15147.63    -15147.63   -15301.941   -15301.941    298.52537    298.52537    72637.288    72637.288    -220.9389    -220.9389 
   10000   -15155.587   -15155.587   -15304.944   -15304.944    288.94171    288.94171    72581.765    72581.765    559.79405    559.79405 
Loop time of 20.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.250 ns/day, 5.647 hours/ns, 49.186 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    | 20.022     | 20.022     | 20.022     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042299   | 0.042299   | 0.042299   |   0.0 |  0.21
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.22572    | 0.22572    | 0.22572    |   0.0 |  1.11
Other   |            | 0.04105    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6041.00 ave        6041 max        6041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269427.0 ave      269427 max      269427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269427
Ave neighs/atom = 67.356750
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 = 293.073053618737, Press = 3.51416484934748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15155.587   -15155.587   -15304.944   -15304.944    288.94171    288.94171    72581.765    72581.765    559.79405    559.79405 
   11000   -15151.979   -15151.979   -15304.172   -15304.172    294.42855    294.42855    72595.863    72595.863    446.90282    446.90282 
Loop time of 21.1304 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.089 ns/day, 5.870 hours/ns, 47.325 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.809     | 20.809     | 20.809     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082387   | 0.082387   | 0.082387   |   0.0 |  0.39
Output  | 3.98e-05   | 3.98e-05   | 3.98e-05   |   0.0 |  0.00
Modify  | 0.21811    | 0.21811    | 0.21811    |   0.0 |  1.03
Other   |            | 0.02089    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6060.00 ave        6060 max        6060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269585.0 ave      269585 max      269585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269585
Ave neighs/atom = 67.396250
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 = 292.774304723842, Press = 8.4531659791652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15151.979   -15151.979   -15304.172   -15304.172    294.42855    294.42855    72595.863    72595.863    446.90282    446.90282 
   12000   -15147.834   -15147.834   -15297.266   -15297.266    289.08657    289.08657    72697.496    72697.496   -933.16615   -933.16615 
Loop time of 20.7506 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.164 ns/day, 5.764 hours/ns, 48.191 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    | 20.497     | 20.497     | 20.497     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041772   | 0.041772   | 0.041772   |   0.0 |  0.20
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.18749    | 0.18749    | 0.18749    |   0.0 |  0.90
Other   |            | 0.02441    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269509.0 ave      269509 max      269509 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269509
Ave neighs/atom = 67.377250
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 = 292.898632367111, Press = 4.07469849082403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15147.834   -15147.834   -15297.266   -15297.266    289.08657    289.08657    72697.496    72697.496   -933.16615   -933.16615 
   13000    -15152.84    -15152.84   -15301.527   -15301.527    287.64572    287.64572    72634.348    72634.348   -159.35072   -159.35072 
Loop time of 19.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.376 ns/day, 5.484 hours/ns, 50.648 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.465     | 19.465     | 19.465     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061741   | 0.061741   | 0.061741   |   0.0 |  0.31
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.17641    | 0.17641    | 0.17641    |   0.0 |  0.89
Other   |            | 0.04085    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6011.00 ave        6011 max        6011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269503.0 ave      269503 max      269503 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269503
Ave neighs/atom = 67.375750
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 = 292.825648465031, Press = 0.0492361746660096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -15152.84    -15152.84   -15301.527   -15301.527    287.64572    287.64572    72634.348    72634.348   -159.35072   -159.35072 
   14000   -15146.948   -15146.948   -15300.457   -15300.457    296.97432    296.97432    72697.356    72697.356   -1357.5042   -1357.5042 
Loop time of 19.9959 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.321 ns/day, 5.554 hours/ns, 50.010 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.697     | 19.697     | 19.697     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041656   | 0.041656   | 0.041656   |   0.0 |  0.21
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.21657    | 0.21657    | 0.21657    |   0.0 |  1.08
Other   |            | 0.04085    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6043.00 ave        6043 max        6043 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269575.0 ave      269575 max      269575 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269575
Ave neighs/atom = 67.393750
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 = 292.945015933849, Press = -0.146682440984198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15146.948   -15146.948   -15300.457   -15300.457    296.97432    296.97432    72697.356    72697.356   -1357.5042   -1357.5042 
   15000   -15149.619   -15149.619   -15301.095   -15301.095    293.03969    293.03969    72559.389    72559.389    1583.3464    1583.3464 
Loop time of 21.3285 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.051 ns/day, 5.925 hours/ns, 46.886 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.031     | 21.031     | 21.031     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04235    | 0.04235    | 0.04235    |   0.0 |  0.20
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23408    | 0.23408    | 0.23408    |   0.0 |  1.10
Other   |            | 0.02113    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6054.00 ave        6054 max        6054 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269480.0 ave      269480 max      269480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269480
Ave neighs/atom = 67.370000
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 = 293.093965755253, Press = 5.68787348379654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15149.619   -15149.619   -15301.095   -15301.095    293.03969    293.03969    72559.389    72559.389    1583.3464    1583.3464 
   16000   -15153.325   -15153.325   -15302.256   -15302.256     288.1165     288.1165     72628.94     72628.94   -114.30551   -114.30551 
Loop time of 18.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.762 ns/day, 5.040 hours/ns, 55.111 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    | 17.876     | 17.876     | 17.876     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041673   | 0.041673   | 0.041673   |   0.0 |  0.23
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.19471    | 0.19471    | 0.19471    |   0.0 |  1.07
Other   |            | 0.03244    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6049.00 ave        6049 max        6049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269587.0 ave      269587 max      269587 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269587
Ave neighs/atom = 67.396750
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 = 293.126499152683, Press = 0.292905399554777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15153.325   -15153.325   -15302.256   -15302.256     288.1165     288.1165     72628.94     72628.94   -114.30551   -114.30551 
   17000   -15148.982   -15148.982   -15301.412   -15301.412    294.88606    294.88606    72525.742    72525.742    2374.1301    2374.1301 
Loop time of 16.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.089 ns/day, 4.716 hours/ns, 58.896 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.747     | 16.747     | 16.747     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039838   | 0.039838   | 0.039838   |   0.0 |  0.23
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.17241    | 0.17241    | 0.17241    |   0.0 |  1.02
Other   |            | 0.02005    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5979.00 ave        5979 max        5979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269517.0 ave      269517 max      269517 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269517
Ave neighs/atom = 67.379250
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 = 293.17145930142, Press = 1.0948745608508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15148.982   -15148.982   -15301.412   -15301.412    294.88606    294.88606    72525.742    72525.742    2374.1301    2374.1301 
   18000   -15147.594   -15147.594   -15301.704   -15301.704    298.13688    298.13688     72606.88     72606.88    460.37038    460.37038 
Loop time of 16.7699 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.152 ns/day, 4.658 hours/ns, 59.631 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.538     | 16.538     | 16.538     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040066   | 0.040066   | 0.040066   |   0.0 |  0.24
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.17129    | 0.17129    | 0.17129    |   0.0 |  1.02
Other   |            | 0.02031    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6057.00 ave        6057 max        6057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269565.0 ave      269565 max      269565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269565
Ave neighs/atom = 67.391250
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 = 293.133721705738, Press = 1.58552638132055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15147.594   -15147.594   -15301.704   -15301.704    298.13688    298.13688     72606.88     72606.88    460.37038    460.37038 
   19000   -15152.042   -15152.042   -15303.738   -15303.738    293.46454    293.46454    72600.711    72600.711    268.96318    268.96318 
Loop time of 16.6376 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.193 ns/day, 4.622 hours/ns, 60.105 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.404     | 16.404     | 16.404     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039599   | 0.039599   | 0.039599   |   0.0 |  0.24
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.17119    | 0.17119    | 0.17119    |   0.0 |  1.03
Other   |            | 0.02276    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269514.0 ave      269514 max      269514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269514
Ave neighs/atom = 67.378500
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 = 293.139714429692, Press = 3.44128764844512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15152.042   -15152.042   -15303.738   -15303.738    293.46454    293.46454    72600.711    72600.711    268.96318    268.96318 
   20000   -15146.584   -15146.584   -15299.776   -15299.776    296.35996    296.35996    72686.891    72686.891   -1036.7282   -1036.7282 
Loop time of 15.8459 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.453 ns/day, 4.402 hours/ns, 63.108 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.62      | 15.62      | 15.62      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037743   | 0.037743   | 0.037743   |   0.0 |  0.24
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.16844    | 0.16844    | 0.16844    |   0.0 |  1.06
Other   |            | 0.01932    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5970.00 ave        5970 max        5970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269609.0 ave      269609 max      269609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269609
Ave neighs/atom = 67.402250
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 = 293.146919823863, Press = 0.717507537521766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15146.584   -15146.584   -15299.776   -15299.776    296.35996    296.35996    72686.891    72686.891   -1036.7282   -1036.7282 
   21000   -15150.351   -15150.351   -15302.769   -15302.769     294.8633     294.8633    72666.745    72666.745   -1066.7481   -1066.7481 
Loop time of 15.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.687 ns/day, 4.220 hours/ns, 65.824 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.975     | 14.975     | 14.975     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03693    | 0.03693    | 0.03693    |   0.0 |  0.24
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.16194    | 0.16194    | 0.16194    |   0.0 |  1.07
Other   |            | 0.01855    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269454.0 ave      269454 max      269454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269454
Ave neighs/atom = 67.363500
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 = 293.154087455993, Press = 2.29632823722929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15150.351   -15150.351   -15302.769   -15302.769     294.8633     294.8633    72666.745    72666.745   -1066.7481   -1066.7481 
   22000   -15149.279   -15149.279   -15297.849   -15297.849    287.41739    287.41739     72643.02     72643.02    148.71258    148.71258 
Loop time of 15.3372 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.633 ns/day, 4.260 hours/ns, 65.201 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.119     | 15.119     | 15.119     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036869   | 0.036869   | 0.036869   |   0.0 |  0.24
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.16254    | 0.16254    | 0.16254    |   0.0 |  1.06
Other   |            | 0.01875    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6000.00 ave        6000 max        6000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269492.0 ave      269492 max      269492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269492
Ave neighs/atom = 67.373000
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 = 293.159575328918, Press = -0.433387027678814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15149.279   -15149.279   -15297.849   -15297.849    287.41739    287.41739     72643.02     72643.02    148.71258    148.71258 
   23000   -15149.343   -15149.343   -15301.724   -15301.724    294.79156    294.79156    72582.753    72582.753    1018.7239    1018.7239 
Loop time of 15.5599 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.553 ns/day, 4.322 hours/ns, 64.268 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.34      | 15.34      | 15.34      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037296   | 0.037296   | 0.037296   |   0.0 |  0.24
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.16371    | 0.16371    | 0.16371    |   0.0 |  1.05
Other   |            | 0.01908    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6035.00 ave        6035 max        6035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269520.0 ave      269520 max      269520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269520
Ave neighs/atom = 67.380000
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 = 293.119800087213, Press = 1.00519320427052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15149.343   -15149.343   -15301.724   -15301.724    294.79156    294.79156    72582.753    72582.753    1018.7239    1018.7239 
   24000   -15149.862   -15149.862   -15303.052   -15303.052    296.35555    296.35555    72661.436    72661.436   -864.09493   -864.09493 
Loop time of 15.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.662 ns/day, 4.239 hours/ns, 65.535 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    | 15.04      | 15.04      | 15.04      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037136   | 0.037136   | 0.037136   |   0.0 |  0.24
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.16296    | 0.16296    | 0.16296    |   0.0 |  1.07
Other   |            | 0.01895    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269628.0 ave      269628 max      269628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269628
Ave neighs/atom = 67.407000
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 = 293.070354183209, Press = 0.748814182027797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15149.862   -15149.862   -15303.052   -15303.052    296.35555    296.35555    72661.436    72661.436   -864.09493   -864.09493 
   25000   -15148.236   -15148.236   -15300.235   -15300.235    294.05059    294.05059    72568.959    72568.959    1555.8173    1555.8173 
Loop time of 15.6483 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.521 ns/day, 4.347 hours/ns, 63.905 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    | 15.429     | 15.429     | 15.429     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037045   | 0.037045   | 0.037045   |   0.0 |  0.24
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.16288    | 0.16288    | 0.16288    |   0.0 |  1.04
Other   |            | 0.01887    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6008.00 ave        6008 max        6008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269508.0 ave      269508 max      269508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269508
Ave neighs/atom = 67.377000
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 = 293.043979355541, Press = 0.368729948242326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15148.236   -15148.236   -15300.235   -15300.235    294.05059    294.05059    72568.959    72568.959    1555.8173    1555.8173 
   26000   -15154.083   -15154.083   -15306.085   -15306.085    294.05765    294.05765    72618.167    72618.167   -349.38046   -349.38046 
Loop time of 15.3507 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.628 ns/day, 4.264 hours/ns, 65.144 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.131     | 15.131     | 15.131     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037283   | 0.037283   | 0.037283   |   0.0 |  0.24
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.16337    | 0.16337    | 0.16337    |   0.0 |  1.06
Other   |            | 0.01878    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6039.00 ave        6039 max        6039 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269575.0 ave      269575 max      269575 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269575
Ave neighs/atom = 67.393750
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 = 293.037173337098, Press = 1.19361636140556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15154.083   -15154.083   -15306.085   -15306.085    294.05765    294.05765    72618.167    72618.167   -349.38046   -349.38046 
   27000   -15149.067   -15149.067   -15302.644   -15302.644    297.10611    297.10611    72598.722    72598.722    545.31995    545.31995 
Loop time of 15.452 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.592 ns/day, 4.292 hours/ns, 64.717 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    | 15.234     | 15.234     | 15.234     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036908   | 0.036908   | 0.036908   |   0.0 |  0.24
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.16239    | 0.16239    | 0.16239    |   0.0 |  1.05
Other   |            | 0.01865    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5988.00 ave        5988 max        5988 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269469.0 ave      269469 max      269469 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269469
Ave neighs/atom = 67.367250
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 = 292.965567063637, Press = 1.6178192563943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15149.067   -15149.067   -15302.644   -15302.644    297.10611    297.10611    72598.722    72598.722    545.31995    545.31995 
   28000   -15154.927   -15154.927   -15303.572   -15303.572      287.564      287.564    72705.465    72705.465   -1999.1411   -1999.1411 
Loop time of 15.3414 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.632 ns/day, 4.261 hours/ns, 65.183 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.124     | 15.124     | 15.124     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036565   | 0.036565   | 0.036565   |   0.0 |  0.24
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.16227    | 0.16227    | 0.16227    |   0.0 |  1.06
Other   |            | 0.0187     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5960.00 ave        5960 max        5960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269511.0 ave      269511 max      269511 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269511
Ave neighs/atom = 67.377750
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 = 292.942790769162, Press = 0.602513983417242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15154.927   -15154.927   -15303.572   -15303.572      287.564      287.564    72705.465    72705.465   -1999.1411   -1999.1411 
   29000   -15148.198   -15148.198   -15299.428   -15299.428    292.56556    292.56556    72627.423    72627.423    346.55977    346.55977 
Loop time of 15.0392 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.745 ns/day, 4.178 hours/ns, 66.493 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    | 14.823     | 14.823     | 14.823     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036704   | 0.036704   | 0.036704   |   0.0 |  0.24
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.16093    | 0.16093    | 0.16093    |   0.0 |  1.07
Other   |            | 0.01862    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6013.00 ave        6013 max        6013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269450.0 ave      269450 max      269450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269450
Ave neighs/atom = 67.362500
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 = 292.927214536494, Press = 0.471995991006793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15148.198   -15148.198   -15299.428   -15299.428    292.56556    292.56556    72627.423    72627.423    346.55977    346.55977 
   30000   -15147.793   -15147.793   -15302.231   -15302.231    298.77058    298.77058    72663.878    72663.878   -825.05826   -825.05826 
Loop time of 14.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.872 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.74      | 14.74      | 14.74      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036231   | 0.036231   | 0.036231   |   0.0 |  0.24
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.15963    | 0.15963    | 0.15963    |   0.0 |  1.07
Other   |            | 0.01844    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6014.00 ave        6014 max        6014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269540.0 ave      269540 max      269540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269540
Ave neighs/atom = 67.385000
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 = 292.883505731514, Press = 1.50556475762518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15147.793   -15147.793   -15302.231   -15302.231    298.77058    298.77058    72663.878    72663.878   -825.05826   -825.05826 
   31000   -15151.457   -15151.457   -15300.354   -15300.354    288.05252    288.05252    72631.701    72631.701    75.405364    75.405364 
Loop time of 15.6684 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.514 ns/day, 4.352 hours/ns, 63.823 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.447     | 15.447     | 15.447     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037165   | 0.037165   | 0.037165   |   0.0 |  0.24
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.16563    | 0.16563    | 0.16563    |   0.0 |  1.06
Other   |            | 0.01868    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6022.00 ave        6022 max        6022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269476.0 ave      269476 max      269476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269476
Ave neighs/atom = 67.369000
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 = 292.919495827851, Press = 0.604881573576526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15151.457   -15151.457   -15300.354   -15300.354    288.05252    288.05252    72631.701    72631.701    75.405364    75.405364 
   32000   -15147.727   -15147.727   -15297.933   -15297.933    290.58388    290.58388    72679.791    72679.791   -599.22621   -599.22621 
Loop time of 15.3585 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.111 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    | 15.141     | 15.141     | 15.141     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036853   | 0.036853   | 0.036853   |   0.0 |  0.24
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16199    | 0.16199    | 0.16199    |   0.0 |  1.05
Other   |            | 0.01874    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6008.00 ave        6008 max        6008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269525.0 ave      269525 max      269525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269525
Ave neighs/atom = 67.381250
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 = 292.937384142594, Press = 1.48151174068316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15147.727   -15147.727   -15297.933   -15297.933    290.58388    290.58388    72679.791    72679.791   -599.22621   -599.22621 
   33000   -15147.565   -15147.565   -15298.826   -15298.826    292.62481    292.62481    72711.117    72711.117   -1491.7929   -1491.7929 
Loop time of 15.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.641 ns/day, 4.255 hours/ns, 65.287 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.099     | 15.099     | 15.099     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036988   | 0.036988   | 0.036988   |   0.0 |  0.24
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.16218    | 0.16218    | 0.16218    |   0.0 |  1.06
Other   |            | 0.01861    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6038.00 ave        6038 max        6038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269511.0 ave      269511 max      269511 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269511
Ave neighs/atom = 67.377750
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 = 292.923110848567, Press = 0.708799455960042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15147.565   -15147.565   -15298.826   -15298.826    292.62481    292.62481    72711.117    72711.117   -1491.7929   -1491.7929 
   34000   -15153.745   -15153.745    -15302.21    -15302.21    287.21675    287.21675    72514.448    72514.448    2386.3749    2386.3749 
Loop time of 15.3287 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.636 ns/day, 4.258 hours/ns, 65.237 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    | 15.112     | 15.112     | 15.112     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036706   | 0.036706   | 0.036706   |   0.0 |  0.24
Output  | 2.59e-05   | 2.59e-05   | 2.59e-05   |   0.0 |  0.00
Modify  | 0.16148    | 0.16148    | 0.16148    |   0.0 |  1.05
Other   |            | 0.01856    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269475.0 ave      269475 max      269475 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269475
Ave neighs/atom = 67.368750
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 = 292.934441992505, Press = 1.78040995021195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15153.745   -15153.745    -15302.21    -15302.21    287.21675    287.21675    72514.448    72514.448    2386.3749    2386.3749 
   35000   -15151.418   -15151.418   -15301.146   -15301.146    289.65932    289.65932    72649.553    72649.553   -497.16641   -497.16641 
Loop time of 15.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.633 ns/day, 4.261 hours/ns, 65.194 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    | 15.116     | 15.116     | 15.116     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037161   | 0.037161   | 0.037161   |   0.0 |  0.24
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.1674     | 0.1674     | 0.1674     |   0.0 |  1.09
Other   |            | 0.01871    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6048.00 ave        6048 max        6048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269615.0 ave      269615 max      269615 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269615
Ave neighs/atom = 67.403750
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 = 292.963016323332, Press = -0.412474317317819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -15151.418   -15151.418   -15301.146   -15301.146    289.65932    289.65932    72649.553    72649.553   -497.16641   -497.16641 
   36000   -15150.694   -15150.694   -15302.327   -15302.327    293.34484    293.34484    72675.401    72675.401   -1082.8301   -1082.8301 
Loop time of 14.6308 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.905 ns/day, 4.064 hours/ns, 68.349 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.419     | 14.419     | 14.419     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035415   | 0.035415   | 0.035415   |   0.0 |  0.24
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.15641    | 0.15641    | 0.15641    |   0.0 |  1.07
Other   |            | 0.02027    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6038.00 ave        6038 max        6038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269544.0 ave      269544 max      269544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269544
Ave neighs/atom = 67.386000
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 = 292.971686972093, Press = 0.443662012821124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15150.694   -15150.694   -15302.327   -15302.327    293.34484    293.34484    72675.401    72675.401   -1082.8301   -1082.8301 
   37000   -15149.749   -15149.749   -15300.886   -15300.886    292.38396    292.38396    72634.415    72634.415   -13.176134   -13.176134 
Loop time of 14.8008 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.838 ns/day, 4.111 hours/ns, 67.564 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    | 14.591     | 14.591     | 14.591     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035345   | 0.035345   | 0.035345   |   0.0 |  0.24
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.1563     | 0.1563     | 0.1563     |   0.0 |  1.06
Other   |            | 0.01798    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6028.00 ave        6028 max        6028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269489.0 ave      269489 max      269489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269489
Ave neighs/atom = 67.372250
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
72628.1641972242

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0