# 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 4.032082714140415*${_u_distance}
variable latticeconst_converted equal 4.032082714140415*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208271414042
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000550032 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_ErcolessiAdams_1994_Al__MO_324507536345_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146)
pair_coeff * * Al 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65552.3549080547    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3549080547*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3549080547 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    65552.355    65552.355    2637.5281    2637.5281 
    1000    -13108.95    -13108.95   -13280.402   -13280.402    331.68636    331.68636     66585.63     66585.63   -188.37435   -188.37435 
Loop time of 15.8749 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.443 ns/day, 4.410 hours/ns, 62.992 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.578     | 15.578     | 15.578     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045515   | 0.045515   | 0.045515   |   0.0 |  0.29
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.226      | 0.226      | 0.226      |   0.0 |  1.42
Other   |            | 0.02569    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13108.95    -13108.95   -13280.402   -13280.402    331.68636    331.68636     66585.63     66585.63   -188.37435   -188.37435 
    2000   -13118.653   -13118.653   -13279.928   -13279.928    311.99655    311.99655     66598.84     66598.84   -664.96746   -664.96746 
Loop time of 15.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.608 ns/day, 4.280 hours/ns, 64.906 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.157     | 15.157     | 15.157     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035876   | 0.035876   | 0.035876   |   0.0 |  0.23
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.17529    | 0.17529    | 0.17529    |   0.0 |  1.14
Other   |            | 0.03877    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425346 ave 425346 max 425346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425346
Ave neighs/atom = 106.337
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13118.653   -13118.653   -13279.928   -13279.928    311.99655    311.99655     66598.84     66598.84   -664.96746   -664.96746 
    3000   -13117.081   -13117.081     -13279.7     -13279.7    314.59849    314.59849    66544.599    66544.599   -177.95588   -177.95588 
Loop time of 15.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.649 ns/day, 4.249 hours/ns, 65.376 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.071     | 15.071     | 15.071     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036616   | 0.036616   | 0.036616   |   0.0 |  0.24
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17116    | 0.17116    | 0.17116    |   0.0 |  1.12
Other   |            | 0.01699    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424948 ave 424948 max 424948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424948
Ave neighs/atom = 106.237
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13117.081   -13117.081     -13279.7     -13279.7    314.59849    314.59849    66544.599    66544.599   -177.95588   -177.95588 
    4000   -13114.107   -13114.107   -13275.986   -13275.986     313.1648     313.1648    66556.974    66556.974   -3.8574431   -3.8574431 
Loop time of 14.2987 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.043 ns/day, 3.972 hours/ns, 69.937 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.096     | 14.096     | 14.096     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035674   | 0.035674   | 0.035674   |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.15022    | 0.15022    | 0.15022    |   0.0 |  1.05
Other   |            | 0.01663    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426478 ave 426478 max 426478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426478
Ave neighs/atom = 106.62
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13114.107   -13114.107   -13275.986   -13275.986     313.1648     313.1648    66556.974    66556.974   -3.8574431   -3.8574431 
    5000   -13119.413   -13119.413   -13280.815   -13280.815    312.24183    312.24183    66545.576    66545.576   -183.16015   -183.16015 
Loop time of 16.8331 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.133 ns/day, 4.676 hours/ns, 59.407 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.603     | 16.603     | 16.603     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049117   | 0.049117   | 0.049117   |   0.0 |  0.29
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.16453    | 0.16453    | 0.16453    |   0.0 |  0.98
Other   |            | 0.01678    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425740 ave 425740 max 425740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425740
Ave neighs/atom = 106.435
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 = 311.291119937145, Press = -76.7760118805369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13119.413   -13119.413   -13280.815   -13280.815    312.24183    312.24183    66545.576    66545.576   -183.16015   -183.16015 
    6000   -13113.868   -13113.868   -13275.222   -13275.222    312.14983    312.14983    66611.174    66611.174   -545.16474   -545.16474 
Loop time of 14.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.036 ns/day, 3.976 hours/ns, 69.867 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    | 14.105     | 14.105     | 14.105     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035902   | 0.035902   | 0.035902   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15555    | 0.15555    | 0.15555    |   0.0 |  1.09
Other   |            | 0.01682    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426310 ave 426310 max 426310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426310
Ave neighs/atom = 106.578
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.946949856474, Press = -1.27981631641206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13113.868   -13113.868   -13275.222   -13275.222    312.14983    312.14983    66611.174    66611.174   -545.16474   -545.16474 
    7000   -13119.821   -13119.821    -13278.52    -13278.52    307.01362    307.01362    66481.578    66481.578    593.48359    593.48359 
Loop time of 14.2297 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.072 ns/day, 3.953 hours/ns, 70.276 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.025     | 14.025     | 14.025     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035258   | 0.035258   | 0.035258   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15259    | 0.15259    | 0.15259    |   0.0 |  1.07
Other   |            | 0.01635    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425344 ave 425344 max 425344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425344
Ave neighs/atom = 106.336
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 = 313.080660691215, Press = 10.4933067415827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13119.821   -13119.821    -13278.52    -13278.52    307.01362    307.01362    66481.578    66481.578    593.48359    593.48359 
    8000   -13115.167   -13115.167   -13276.917   -13276.917    312.91677    312.91677    66453.802    66453.802    1159.3055    1159.3055 
Loop time of 14.1022 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.127 ns/day, 3.917 hours/ns, 70.911 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    | 13.899     | 13.899     | 13.899     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035307   | 0.035307   | 0.035307   |   0.0 |  0.25
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.15217    | 0.15217    | 0.15217    |   0.0 |  1.08
Other   |            | 0.01614    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427744 ave 427744 max 427744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427744
Ave neighs/atom = 106.936
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 = 312.976682581177, Press = -7.60058345319117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13115.167   -13115.167   -13276.917   -13276.917    312.91677    312.91677    66453.802    66453.802    1159.3055    1159.3055 
    9000   -13119.932   -13119.932   -13278.581   -13278.581     306.9189     306.9189    66589.621    66589.621   -486.64728   -486.64728 
Loop time of 14.6758 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.887 ns/day, 4.077 hours/ns, 68.139 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.453     | 14.453     | 14.453     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035767   | 0.035767   | 0.035767   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1708     | 0.1708     | 0.1708     |   0.0 |  1.16
Other   |            | 0.01674    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427998 ave 427998 max 427998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427998
Ave neighs/atom = 106.999
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 = 312.860036717439, Press = -9.17843943338193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13119.932   -13119.932   -13278.581   -13278.581     306.9189     306.9189    66589.621    66589.621   -486.64728   -486.64728 
   10000    -13114.07    -13114.07   -13277.727   -13277.727    316.60695    316.60695    66618.059    66618.059   -742.98416   -742.98416 
Loop time of 14.1168 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.120 ns/day, 3.921 hours/ns, 70.837 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.912     | 13.912     | 13.912     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035291   | 0.035291   | 0.035291   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1534     | 0.1534     | 0.1534     |   0.0 |  1.09
Other   |            | 0.01644    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425368 ave 425368 max 425368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425368
Ave neighs/atom = 106.342
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 = 312.443523524813, Press = 1.15829586290469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13114.07    -13114.07   -13277.727   -13277.727    316.60695    316.60695    66618.059    66618.059   -742.98416   -742.98416 
   11000   -13118.092   -13118.092   -13280.364   -13280.364    313.92677    313.92677    66529.186    66529.186    165.73911    165.73911 
Loop time of 14.1204 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.119 ns/day, 3.922 hours/ns, 70.819 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.916     | 13.916     | 13.916     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035311   | 0.035311   | 0.035311   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15299    | 0.15299    | 0.15299    |   0.0 |  1.08
Other   |            | 0.01649    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424948 ave 424948 max 424948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424948
Ave neighs/atom = 106.237
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 = 312.53882545746, Press = 2.30961143178149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13118.092   -13118.092   -13280.364   -13280.364    313.92677    313.92677    66529.186    66529.186    165.73911    165.73911 
   12000   -13115.276   -13115.276    -13277.98    -13277.98    314.76221    314.76221    66508.312    66508.312    596.80345    596.80345 
Loop time of 14.6736 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.888 ns/day, 4.076 hours/ns, 68.150 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.455     | 14.455     | 14.455     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035436   | 0.035436   | 0.035436   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16633    | 0.16633    | 0.16633    |   0.0 |  1.13
Other   |            | 0.01663    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426348 ave 426348 max 426348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426348
Ave neighs/atom = 106.587
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 = 312.868774190045, Press = -1.51117087770489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13115.276   -13115.276    -13277.98    -13277.98    314.76221    314.76221    66508.312    66508.312    596.80345    596.80345 
   13000   -13116.131   -13116.131   -13276.717   -13276.717    310.66375    310.66375     66552.39     66552.39    147.07319    147.07319 
Loop time of 14.6331 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.338 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.421     | 14.421     | 14.421     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036745   | 0.036745   | 0.036745   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15777    | 0.15777    | 0.15777    |   0.0 |  1.08
Other   |            | 0.0171     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427086 ave 427086 max 427086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427086
Ave neighs/atom = 106.772
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 = 313.003213715947, Press = -2.11766843532199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13116.131   -13116.131   -13276.717   -13276.717    310.66375    310.66375     66552.39     66552.39    147.07319    147.07319 
   14000   -13115.834   -13115.834   -13276.406   -13276.406    310.63791    310.63791    66620.708    66620.708   -801.71425   -801.71425 
Loop time of 14.3864 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.006 ns/day, 3.996 hours/ns, 69.510 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.178     | 14.178     | 14.178     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035754   | 0.035754   | 0.035754   |   0.0 |  0.25
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.1557     | 0.1557     | 0.1557     |   0.0 |  1.08
Other   |            | 0.0166     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426020 ave 426020 max 426020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426020
Ave neighs/atom = 106.505
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 = 313.19432099345, Press = 0.562235431761183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13115.834   -13115.834   -13276.406   -13276.406    310.63791    310.63791    66620.708    66620.708   -801.71425   -801.71425 
   15000     -13115.7     -13115.7   -13278.654   -13278.654    315.24566    315.24566    66514.841    66514.841    451.52379    451.52379 
Loop time of 14.2903 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.978 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    | 14.082     | 14.082     | 14.082     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035874   | 0.035874   | 0.035874   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15425    | 0.15425    | 0.15425    |   0.0 |  1.08
Other   |            | 0.01847    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424950 ave 424950 max 424950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424950
Ave neighs/atom = 106.237
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 = 313.000670799582, Press = 4.2718863158498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -13115.7     -13115.7   -13278.654   -13278.654    315.24566    315.24566    66514.841    66514.841    451.52379    451.52379 
   16000   -13119.841   -13119.841   -13281.086   -13281.086    311.93908    311.93908     66437.79     66437.79    1228.6737    1228.6737 
Loop time of 15.2556 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.663 ns/day, 4.238 hours/ns, 65.550 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    | 15.018     | 15.018     | 15.018     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037722   | 0.037722   | 0.037722   |   0.0 |  0.25
Output  | 0.0091581  | 0.0091581  | 0.0091581  |   0.0 |  0.06
Modify  | 0.17279    | 0.17279    | 0.17279    |   0.0 |  1.13
Other   |            | 0.01836    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426890 ave 426890 max 426890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426890
Ave neighs/atom = 106.722
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 = 312.922084570778, Press = -1.91283955631388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13119.841   -13119.841   -13281.086   -13281.086    311.93908    311.93908     66437.79     66437.79    1228.6737    1228.6737 
   17000   -13113.826   -13113.826   -13276.562   -13276.562    314.82473    314.82473    66561.294    66561.294    81.639772    81.639772 
Loop time of 18.6381 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.636 ns/day, 5.177 hours/ns, 53.653 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.347     | 18.347     | 18.347     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049263   | 0.049263   | 0.049263   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21563    | 0.21563    | 0.21563    |   0.0 |  1.16
Other   |            | 0.02581    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428112 ave 428112 max 428112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428112
Ave neighs/atom = 107.028
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 = 312.864295379716, Press = -2.47361018480707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13113.826   -13113.826   -13276.562   -13276.562    314.82473    314.82473    66561.294    66561.294    81.639772    81.639772 
   18000    -13118.87    -13118.87   -13278.723   -13278.723    309.24628    309.24628    66582.416    66582.416   -443.64421   -443.64421 
Loop time of 16.0565 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.381 ns/day, 4.460 hours/ns, 62.280 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.778     | 15.778     | 15.778     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048662   | 0.048662   | 0.048662   |   0.0 |  0.30
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.2129     | 0.2129     | 0.2129     |   0.0 |  1.33
Other   |            | 0.01671    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426182 ave 426182 max 426182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426182
Ave neighs/atom = 106.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.891628207907, Press = -0.412204769038323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13118.87    -13118.87   -13278.723   -13278.723    309.24628    309.24628    66582.416    66582.416   -443.64421   -443.64421 
   19000   -13113.333   -13113.333   -13274.473   -13274.473    311.73534    311.73534    66564.628    66564.628    56.031184    56.031184 
Loop time of 15.9169 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.667     | 15.667     | 15.667     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035901   | 0.035901   | 0.035901   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19724    | 0.19724    | 0.19724    |   0.0 |  1.24
Other   |            | 0.01662    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425520 ave 425520 max 425520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425520
Ave neighs/atom = 106.38
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 = 312.956262096355, Press = -0.371303906858118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13113.333   -13113.333   -13274.473   -13274.473    311.73534    311.73534    66564.628    66564.628    56.031184    56.031184 
   20000   -13118.205   -13118.205   -13276.902   -13276.902    307.00979    307.00979    66602.649    66602.649   -566.25102   -566.25102 
Loop time of 19.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.533 ns/day, 5.295 hours/ns, 52.465 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.747     | 18.747     | 18.747     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061938   | 0.061938   | 0.061938   |   0.0 |  0.32
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23487    | 0.23487    | 0.23487    |   0.0 |  1.23
Other   |            | 0.01672    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425932 ave 425932 max 425932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425932
Ave neighs/atom = 106.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927007744534, Press = 0.144725465610336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13118.205   -13118.205   -13276.902   -13276.902    307.00979    307.00979    66602.649    66602.649   -566.25102   -566.25102 
   21000   -13111.501   -13111.501   -13273.482   -13273.482    313.36271    313.36271    66567.039    66567.039    289.98714    289.98714 
Loop time of 15.8058 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.466 ns/day, 4.391 hours/ns, 63.268 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.59      | 15.59      | 15.59      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035092   | 0.035092   | 0.035092   |   0.0 |  0.22
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.16476    | 0.16476    | 0.16476    |   0.0 |  1.04
Other   |            | 0.01646    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424888 ave 424888 max 424888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424888
Ave neighs/atom = 106.222
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 = 312.898260293897, Press = 1.22514791349046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13111.501   -13111.501   -13273.482   -13273.482    313.36271    313.36271    66567.039    66567.039    289.98714    289.98714 
   22000   -13116.552   -13116.552   -13278.753   -13278.753    313.78868    313.78868    66447.774    66447.774    1364.6762    1364.6762 
Loop time of 15.9651 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.412 ns/day, 4.435 hours/ns, 62.637 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.727     | 15.727     | 15.727     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042242   | 0.042242   | 0.042242   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17884    | 0.17884    | 0.17884    |   0.0 |  1.12
Other   |            | 0.0166     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426004 ave 426004 max 426004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426004
Ave neighs/atom = 106.501
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
66548.935008794

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0