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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  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 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.961    43665.961    3959.5528    3959.5528 
    1000    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4908    1692.4908 
Loop time of 78.5559 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.821 hours/ns, 12.730 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.275     | 78.275     | 78.275     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039562   | 0.039562   | 0.039562   |   0.0 |  0.05
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.2217     | 0.2217     | 0.2217     |   0.0 |  0.28
Other   |            | 0.01952    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4908    1692.4908 
    2000   -17475.395   -17475.395   -17634.356   -17634.356    307.51999    307.51999    44152.457    44152.457    686.24204    686.24204 
Loop time of 80.5551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.376 hours/ns, 12.414 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.293     | 80.293     | 80.293     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039335   | 0.039335   | 0.039335   |   0.0 |  0.05
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.18263    | 0.18263    | 0.18263    |   0.0 |  0.23
Other   |            | 0.03971    |            |       |  0.05

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314186.0 ave      314186 max      314186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314186
Ave neighs/atom = 78.546500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.395   -17475.395   -17634.356   -17634.356    307.51999    307.51999    44152.457    44152.457    686.24204    686.24204 
    3000   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46356    244.46356 
Loop time of 82.3161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.866 hours/ns, 12.148 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.051     | 82.051     | 82.051     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040517   | 0.040517   | 0.040517   |   0.0 |  0.05
Output  | 5.6e-05    | 5.6e-05    | 5.6e-05    |   0.0 |  0.00
Modify  | 0.2047     | 0.2047     | 0.2047     |   0.0 |  0.25
Other   |            | 0.01978    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314200.0 ave      314200 max      314200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314200
Ave neighs/atom = 78.550000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46356    244.46356 
    4000   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327886   -64.327886 
Loop time of 80.3488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.075 ns/day, 22.319 hours/ns, 12.446 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.062     | 80.062     | 80.062     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059537   | 0.059537   | 0.059537   |   0.0 |  0.07
Output  | 6.24e-05   | 6.24e-05   | 6.24e-05   |   0.0 |  0.00
Modify  | 0.20756    | 0.20756    | 0.20756    |   0.0 |  0.26
Other   |            | 0.01955    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314256.0 ave      314256 max      314256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314256
Ave neighs/atom = 78.564000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327886   -64.327886 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92523   -252.92523 
Loop time of 81.8184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.056 ns/day, 22.727 hours/ns, 12.222 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.577     | 81.577     | 81.577     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039421   | 0.039421   | 0.039421   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18259    | 0.18259    | 0.18259    |   0.0 |  0.22
Other   |            | 0.01972    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314028.0 ave      314028 max      314028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314028
Ave neighs/atom = 78.507000
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 = 310.237775683458, Press = -329.083738560921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92523   -252.92523 
    6000   -17470.732   -17470.732   -17633.121   -17633.121    314.15273    314.15273    44206.033    44206.033     -1336.96     -1336.96 
Loop time of 81.4208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.617 hours/ns, 12.282 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.169     | 81.169     | 81.169     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038902   | 0.038902   | 0.038902   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.1929     | 0.1929     | 0.1929     |   0.0 |  0.24
Other   |            | 0.0196     |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314168.0 ave      314168 max      314168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314168
Ave neighs/atom = 78.542000
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 = 312.719651819, Press = -43.7269550070019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.732   -17470.732   -17633.121   -17633.121    314.15273    314.15273    44206.033    44206.033     -1336.96     -1336.96 
    7000    -17476.47    -17476.47   -17637.072   -17637.072    310.69571    310.69571    44235.966    44235.966   -3006.0905   -3006.0905 
Loop time of 82.3882 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.886 hours/ns, 12.138 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    | 82.089     | 82.089     | 82.089     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039886   | 0.039886   | 0.039886   |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24019    | 0.24019    | 0.24019    |   0.0 |  0.29
Other   |            | 0.01962    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314094.0 ave      314094 max      314094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314094
Ave neighs/atom = 78.523500
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 = 312.980621393556, Press = -16.9947051422293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17476.47    -17476.47   -17637.072   -17637.072    310.69571    310.69571    44235.966    44235.966   -3006.0905   -3006.0905 
    8000   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4745   -2310.4745 
Loop time of 80.9499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.067 ns/day, 22.486 hours/ns, 12.353 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.65      | 80.65      | 80.65      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039517   | 0.039517   | 0.039517   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.24059    | 0.24059    | 0.24059    |   0.0 |  0.30
Other   |            | 0.01954    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313914.0 ave      313914 max      313914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313914
Ave neighs/atom = 78.478500
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 = 312.909717601266, Press = 1.77648898326392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4745   -2310.4745 
    9000   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34558   -813.34558 
Loop time of 81.1491 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.065 ns/day, 22.541 hours/ns, 12.323 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    | 80.917     | 80.917     | 80.917     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039584   | 0.039584   | 0.039584   |   0.0 |  0.05
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.16929    | 0.16929    | 0.16929    |   0.0 |  0.21
Other   |            | 0.02332    |            |       |  0.03

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313888.0 ave      313888 max      313888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313888
Ave neighs/atom = 78.472000
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 = 312.66683590493, Press = 3.30890269533685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34558   -813.34558 
   10000   -17472.137   -17472.137   -17634.699   -17634.699    314.48757    314.48757    44169.605    44169.605   -38.370644   -38.370644 
Loop time of 81.4111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.614 hours/ns, 12.283 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.12      | 81.12      | 81.12      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059285   | 0.059285   | 0.059285   |   0.0 |  0.07
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.19212    | 0.19212    | 0.19212    |   0.0 |  0.24
Other   |            | 0.03929    |            |       |  0.05

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314002.0 ave      314002 max      314002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314002
Ave neighs/atom = 78.500500
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 = 312.731130231862, Press = 4.51306602430306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17472.137   -17472.137   -17634.699   -17634.699    314.48757    314.48757    44169.605    44169.605   -38.370644   -38.370644 
   11000   -17474.546   -17474.546   -17634.707   -17634.707     309.8411     309.8411    44142.977    44142.977    977.00471    977.00471 
Loop time of 79.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.11      | 79.11      | 79.11      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039562   | 0.039562   | 0.039562   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16979    | 0.16979    | 0.16979    |   0.0 |  0.21
Other   |            | 0.01948    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314038.0 ave      314038 max      314038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314038
Ave neighs/atom = 78.509500
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 = 312.939601900076, Press = 3.02366987896052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17474.546   -17474.546   -17634.707   -17634.707     309.8411     309.8411    44142.977    44142.977    977.00471    977.00471 
   12000   -17468.022   -17468.022   -17636.678   -17636.678     326.2761     326.2761    44119.592    44119.592    2036.5672    2036.5672 
Loop time of 83.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.086 hours/ns, 12.033 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    | 82.842     | 82.842     | 82.842     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039114   | 0.039114   | 0.039114   |   0.0 |  0.05
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.20723    | 0.20723    | 0.20723    |   0.0 |  0.25
Other   |            | 0.0194     |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314216.0 ave      314216 max      314216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314216
Ave neighs/atom = 78.554000
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 = 313.088053570892, Press = 5.44444108030824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17468.022   -17468.022   -17636.678   -17636.678     326.2761     326.2761    44119.592    44119.592    2036.5672    2036.5672 
   13000   -17476.449   -17476.449   -17636.809   -17636.809    310.22617    310.22617    44066.125    44066.125    4054.0184    4054.0184 
Loop time of 83.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.041 ns/day, 23.056 hours/ns, 12.048 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.707     | 82.707     | 82.707     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038793   | 0.038793   | 0.038793   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.23781    | 0.23781    | 0.23781    |   0.0 |  0.29
Other   |            | 0.01922    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314230.0 ave      314230 max      314230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314230
Ave neighs/atom = 78.557500
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 = 313.171698510165, Press = 0.93786023853695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17476.449   -17476.449   -17636.809   -17636.809    310.22617    310.22617    44066.125    44066.125    4054.0184    4054.0184 
   14000   -17471.244   -17471.244   -17633.471   -17633.471    313.83912    313.83912    44135.187    44135.187    1633.1357    1633.1357 
Loop time of 80.0116 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.225 hours/ns, 12.498 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    | 79.763     | 79.763     | 79.763     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039581   | 0.039581   | 0.039581   |   0.0 |  0.05
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.18973    | 0.18973    | 0.18973    |   0.0 |  0.24
Other   |            | 0.0195     |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314280.0 ave      314280 max      314280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314280
Ave neighs/atom = 78.570000
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 = 313.304852831987, Press = -1.91028045131999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17471.244   -17471.244   -17633.471   -17633.471    313.83912    313.83912    44135.187    44135.187    1633.1357    1633.1357 
   15000   -17476.905   -17476.905   -17636.926   -17636.926    309.57179    309.57179     44138.27     44138.27    1036.7329    1036.7329 
Loop time of 84.3973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.024 ns/day, 23.444 hours/ns, 11.849 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.169     | 84.169     | 84.169     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039385   | 0.039385   | 0.039385   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.16968    | 0.16968    | 0.16968    |   0.0 |  0.20
Other   |            | 0.01945    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314162.0 ave      314162 max      314162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314162
Ave neighs/atom = 78.540500
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 = 313.406572767781, Press = -1.8964857379552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17476.905   -17476.905   -17636.926   -17636.926    309.57179    309.57179     44138.27     44138.27    1036.7329    1036.7329 
   16000    -17472.08    -17472.08    -17636.03    -17636.03    317.17312    317.17312    44157.148    44157.148    500.65566    500.65566 
Loop time of 82.4525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.903 hours/ns, 12.128 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    | 82.226     | 82.226     | 82.226     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039062   | 0.039062   | 0.039062   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.16746    | 0.16746    | 0.16746    |   0.0 |  0.20
Other   |            | 0.01961    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314132.0 ave      314132 max      314132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314132
Ave neighs/atom = 78.533000
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 = 313.35045368567, Press = -3.54333661294681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17472.08    -17472.08    -17636.03    -17636.03    317.17312    317.17312    44157.148    44157.148    500.65566    500.65566 
   17000   -17476.103   -17476.103   -17635.539   -17635.539    308.44079    308.44079    44182.389    44182.389   -710.31069   -710.31069 
Loop time of 81.9655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.768 hours/ns, 12.200 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.678     | 81.678     | 81.678     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059577   | 0.059577   | 0.059577   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20861    | 0.20861    | 0.20861    |   0.0 |  0.25
Other   |            | 0.01951    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314008.0 ave      314008 max      314008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314008
Ave neighs/atom = 78.502000
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 = 313.37034956305, Press = -6.31978113218693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17476.103   -17476.103   -17635.539   -17635.539    308.44079    308.44079    44182.389    44182.389   -710.31069   -710.31069 
   18000   -17473.445   -17473.445   -17634.918   -17634.918    312.38022    312.38022     44236.66     44236.66   -2792.5114   -2792.5114 
Loop time of 82.1481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.819 hours/ns, 12.173 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.847     | 81.847     | 81.847     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039518   | 0.039518   | 0.039518   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.2227     | 0.2227     | 0.2227     |   0.0 |  0.27
Other   |            | 0.03927    |            |       |  0.05

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314110.0 ave      314110 max      314110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314110
Ave neighs/atom = 78.527500
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 = 313.352796607547, Press = -5.93920339138409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17473.445   -17473.445   -17634.918   -17634.918    312.38022    312.38022     44236.66     44236.66   -2792.5114   -2792.5114 
   19000   -17476.745   -17476.745   -17635.035   -17635.035     306.2227     306.2227    44215.403    44215.403   -2075.6035   -2075.6035 
Loop time of 86.0156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.893 hours/ns, 11.626 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    | 85.727     | 85.727     | 85.727     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039623   | 0.039623   | 0.039623   |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.22913    | 0.22913    | 0.22913    |   0.0 |  0.27
Other   |            | 0.01954    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313986.0 ave      313986 max      313986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313986
Ave neighs/atom = 78.496500
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 = 313.284561908256, Press = -1.4068777178458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17476.745   -17476.745   -17635.035   -17635.035     306.2227     306.2227    44215.403    44215.403   -2075.6035   -2075.6035 
   20000   -17474.119   -17474.119   -17635.226   -17635.226     311.6724     311.6724    44206.204    44206.204   -1615.1485   -1615.1485 
Loop time of 84.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.502 hours/ns, 11.819 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.3       | 84.3       | 84.3       |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059525   | 0.059525   | 0.059525   |   0.0 |  0.07
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22816    | 0.22816    | 0.22816    |   0.0 |  0.27
Other   |            | 0.01928    |            |       |  0.02

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314050.0 ave      314050 max      314050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314050
Ave neighs/atom = 78.512500
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
44166.755176271

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0