# 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 3.5199999883770943*${_u_distance}
variable latticeconst_converted equal 3.5199999883770943*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998837709
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000513077 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003
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 43614.2075679625    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2075679625*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2075679625 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 = 6.84
  ghost atom cutoff = 6.84
  binsize = 3.42, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.84
      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   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.208    43614.208    3964.2548    3964.2548 
    1000   -17457.297   -17457.297   -17627.608   -17627.608    329.47939    329.47939    44272.356    44272.356   -1616.3694   -1616.3694 
Loop time of 9.23712 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.354 ns/day, 2.566 hours/ns, 108.259 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0022     | 9.0022     | 9.0022     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048249   | 0.048249   | 0.048249   |   0.0 |  0.52
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.16472    | 0.16472    | 0.16472    |   0.0 |  1.78
Other   |            | 0.02191    |            |       |  0.24

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   -17457.297   -17457.297   -17627.608   -17627.608    329.47939    329.47939    44272.356    44272.356   -1616.3694   -1616.3694 
    2000   -17474.289   -17474.289   -17636.228   -17636.228    313.28303    313.28303    44213.859    44213.859   -710.66658   -710.66658 
Loop time of 10.6536 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.110 ns/day, 2.959 hours/ns, 93.865 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.406     | 10.406     | 10.406     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038933   | 0.038933   | 0.038933   |   0.0 |  0.37
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19062    | 0.19062    | 0.19062    |   0.0 |  1.79
Other   |            | 0.01811    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  534334 ave 534334 max 534334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534334
Ave neighs/atom = 133.583
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   -17474.289   -17474.289   -17636.228   -17636.228    313.28303    313.28303    44213.859    44213.859   -710.66658   -710.66658 
    3000   -17465.303   -17465.303   -17627.767   -17627.767    314.29656    314.29656    44227.659    44227.659   -92.766571   -92.766571 
Loop time of 9.99095 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.648 ns/day, 2.775 hours/ns, 100.091 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    | 9.7798     | 9.7798     | 9.7798     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038657   | 0.038657   | 0.038657   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1543     | 0.1543     | 0.1543     |   0.0 |  1.54
Other   |            | 0.01812    |            |       |  0.18

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:  534780 ave 534780 max 534780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534780
Ave neighs/atom = 133.695
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   -17465.303   -17465.303   -17627.767   -17627.767    314.29656    314.29656    44227.659    44227.659   -92.766571   -92.766571 
    4000   -17470.149   -17470.149   -17634.378   -17634.378    317.71295    317.71295    44206.007    44206.007   -12.657793   -12.657793 
Loop time of 9.85059 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.771 ns/day, 2.736 hours/ns, 101.517 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    | 9.6382     | 9.6382     | 9.6382     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038512   | 0.038512   | 0.038512   |   0.0 |  0.39
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15575    | 0.15575    | 0.15575    |   0.0 |  1.58
Other   |            | 0.01811    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  534436 ave 534436 max 534436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534436
Ave neighs/atom = 133.609
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   -17470.149   -17470.149   -17634.378   -17634.378    317.71295    317.71295    44206.007    44206.007   -12.657793   -12.657793 
    5000   -17466.452   -17466.452   -17630.779   -17630.779    317.90188    317.90188    44239.971    44239.971   -837.27405   -837.27405 
Loop time of 9.77797 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.836 ns/day, 2.716 hours/ns, 102.271 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    | 9.5681     | 9.5681     | 9.5681     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038209   | 0.038209   | 0.038209   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1537     | 0.1537     | 0.1537     |   0.0 |  1.57
Other   |            | 0.01798    |            |       |  0.18

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:  534598 ave 534598 max 534598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534598
Ave neighs/atom = 133.649
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 = 315.407681110019, Press = 346.676499182516
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   -17466.452   -17466.452   -17630.779   -17630.779    317.90188    317.90188    44239.971    44239.971   -837.27405   -837.27405 
    6000   -17469.987   -17469.987   -17634.423   -17634.423    318.11291    318.11291    44158.684    44158.684    1730.3471    1730.3471 
Loop time of 9.77397 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.840 ns/day, 2.715 hours/ns, 102.313 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    | 9.5592     | 9.5592     | 9.5592     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038582   | 0.038582   | 0.038582   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15821    | 0.15821    | 0.15821    |   0.0 |  1.62
Other   |            | 0.01793    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  534380 ave 534380 max 534380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534380
Ave neighs/atom = 133.595
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 = 312.837781424606, Press = -4.09010991455526
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   -17469.987   -17469.987   -17634.423   -17634.423    318.11291    318.11291    44158.684    44158.684    1730.3471    1730.3471 
    7000   -17467.515   -17467.515   -17627.812   -17627.812    310.10587    310.10587    44293.685    44293.685   -2523.1746   -2523.1746 
Loop time of 9.60967 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.991 ns/day, 2.669 hours/ns, 104.062 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    | 9.3945     | 9.3945     | 9.3945     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041023   | 0.041023   | 0.041023   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15648    | 0.15648    | 0.15648    |   0.0 |  1.63
Other   |            | 0.01765    |            |       |  0.18

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:  534910 ave 534910 max 534910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534910
Ave neighs/atom = 133.727
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 = 313.261198179415, Press = 17.6098345923135
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   -17467.515   -17467.515   -17627.812   -17627.812    310.10587    310.10587    44293.685    44293.685   -2523.1746   -2523.1746 
    8000   -17466.208   -17466.208   -17631.532   -17631.532    319.83017    319.83017    44163.615    44163.615    1959.1781    1959.1781 
Loop time of 9.93817 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.694 ns/day, 2.761 hours/ns, 100.622 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    | 9.7193     | 9.7193     | 9.7193     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038604   | 0.038604   | 0.038604   |   0.0 |  0.39
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.16198    | 0.16198    | 0.16198    |   0.0 |  1.63
Other   |            | 0.01824    |            |       |  0.18

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:  534060 ave 534060 max 534060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534060
Ave neighs/atom = 133.515
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 = 313.093893300993, Press = 7.63889710379882
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   -17466.208   -17466.208   -17631.532   -17631.532    319.83017    319.83017    44163.615    44163.615    1959.1781    1959.1781 
    9000   -17472.735   -17472.735   -17633.194   -17633.194    310.41877    310.41877    44234.828    44234.828   -1115.8207   -1115.8207 
Loop time of 9.97227 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.664 ns/day, 2.770 hours/ns, 100.278 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    | 9.7552     | 9.7552     | 9.7552     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038773   | 0.038773   | 0.038773   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16002    | 0.16002    | 0.16002    |   0.0 |  1.60
Other   |            | 0.01827    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  534672 ave 534672 max 534672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534672
Ave neighs/atom = 133.668
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 = 312.872589174028, Press = -3.98095089211765
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   -17472.735   -17472.735   -17633.194   -17633.194    310.41877    310.41877    44234.828    44234.828   -1115.8207   -1115.8207 
   10000   -17464.914   -17464.914   -17629.739   -17629.739    318.86514    318.86514    44217.681    44217.681    144.99021    144.99021 
Loop time of 9.82027 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.798 ns/day, 2.728 hours/ns, 101.830 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    | 9.6008     | 9.6008     | 9.6008     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03837    | 0.03837    | 0.03837    |   0.0 |  0.39
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.16296    | 0.16296    | 0.16296    |   0.0 |  1.66
Other   |            | 0.01808    |            |       |  0.18

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:  534500 ave 534500 max 534500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534500
Ave neighs/atom = 133.625
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 = 313.081121105019, Press = 11.0015613308615
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   -17464.914   -17464.914   -17629.739   -17629.739    318.86514    318.86514    44217.681    44217.681    144.99021    144.99021 
   11000   -17472.091   -17472.091   -17632.039   -17632.039    309.43043    309.43043    44183.077    44183.077     1066.212     1066.212 
Loop time of 9.97194 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.664 ns/day, 2.770 hours/ns, 100.281 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    | 9.7545     | 9.7545     | 9.7545     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039368   | 0.039368   | 0.039368   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15986    | 0.15986    | 0.15986    |   0.0 |  1.60
Other   |            | 0.01817    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  534510 ave 534510 max 534510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534510
Ave neighs/atom = 133.627
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 = 313.22970095465, Press = -1.9613086628133
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   -17472.091   -17472.091   -17632.039   -17632.039    309.43043    309.43043    44183.077    44183.077     1066.212     1066.212 
   12000   -17469.845   -17469.845   -17628.872   -17628.872    307.64792    307.64792    44238.271    44238.271   -716.67556   -716.67556 
Loop time of 9.88407 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.741 ns/day, 2.746 hours/ns, 101.173 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    | 9.6671     | 9.6671     | 9.6671     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039001   | 0.039001   | 0.039001   |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15975    | 0.15975    | 0.15975    |   0.0 |  1.62
Other   |            | 0.01817    |            |       |  0.18

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:  534592 ave 534592 max 534592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534592
Ave neighs/atom = 133.648
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 = 313.319777383328, Press = 1.10962935731742
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   -17469.845   -17469.845   -17628.872   -17628.872    307.64792    307.64792    44238.271    44238.271   -716.67556   -716.67556 
   13000    -17467.62    -17467.62   -17632.253   -17632.253    318.49385    318.49385    44228.769    44228.769   -576.83701   -576.83701 
Loop time of 10.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.571 ns/day, 2.800 hours/ns, 99.207 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    | 9.8606     | 9.8606     | 9.8606     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039944   | 0.039944   | 0.039944   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16118    | 0.16118    | 0.16118    |   0.0 |  1.60
Other   |            | 0.01827    |            |       |  0.18

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:  534400 ave 534400 max 534400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534400
Ave neighs/atom = 133.6
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 = 313.353318294024, Press = 0.596036272129278
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    -17467.62    -17467.62   -17632.253   -17632.253    318.49385    318.49385    44228.769    44228.769   -576.83701   -576.83701 
   14000   -17469.077   -17469.077   -17628.772   -17628.772    308.94078    308.94078    44205.587    44205.587    532.92818    532.92818 
Loop time of 9.99619 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.643 ns/day, 2.777 hours/ns, 100.038 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    | 9.7779     | 9.7779     | 9.7779     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03924    | 0.03924    | 0.03924    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16069    | 0.16069    | 0.16069    |   0.0 |  1.61
Other   |            | 0.01831    |            |       |  0.18

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:  534444 ave 534444 max 534444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534444
Ave neighs/atom = 133.611
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 = 313.401595682249, Press = 4.87604400458342
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   -17469.077   -17469.077   -17628.772   -17628.772    308.94078    308.94078    44205.587    44205.587    532.92818    532.92818 
   15000   -17469.979   -17469.979   -17628.679   -17628.679      307.017      307.017    44178.536    44178.536    1605.9137    1605.9137 
Loop time of 9.78673 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.828 ns/day, 2.719 hours/ns, 102.179 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    | 9.5719     | 9.5719     | 9.5719     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038574   | 0.038574   | 0.038574   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15827    | 0.15827    | 0.15827    |   0.0 |  1.62
Other   |            | 0.01794    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  534464 ave 534464 max 534464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534464
Ave neighs/atom = 133.616
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 = 313.324092060714, Press = 2.21605501329756
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   -17469.979   -17469.979   -17628.679   -17628.679      307.017      307.017    44178.536    44178.536    1605.9137    1605.9137 
   16000   -17468.698   -17468.698   -17629.619   -17629.619    311.31259    311.31259    44286.352    44286.352   -2506.9192   -2506.9192 
Loop time of 9.83917 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.635 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    | 9.6231     | 9.6231     | 9.6231     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038409   | 0.038409   | 0.038409   |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.15958    | 0.15958    | 0.15958    |   0.0 |  1.62
Other   |            | 0.01807    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  534550 ave 534550 max 534550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534550
Ave neighs/atom = 133.637
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 = 313.335043415684, Press = -2.47867026402127
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   -17468.698   -17468.698   -17629.619   -17629.619    311.31259    311.31259    44286.352    44286.352   -2506.9192   -2506.9192 
   17000   -17472.364   -17472.364    -17635.34    -17635.34    315.28699    315.28699    44189.462    44189.462    486.17418    486.17418 
Loop time of 9.23318 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.358 ns/day, 2.565 hours/ns, 108.305 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    | 9.019      | 9.019      | 9.019      |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037608   | 0.037608   | 0.037608   |   0.0 |  0.41
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15657    | 0.15657    | 0.15657    |   0.0 |  1.70
Other   |            | 0.01998    |            |       |  0.22

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:  534200 ave 534200 max 534200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534200
Ave neighs/atom = 133.55
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 = 313.350691745843, Press = 7.71786687525277
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   -17472.364   -17472.364    -17635.34    -17635.34    315.28699    315.28699    44189.462    44189.462    486.17418    486.17418 
   18000   -17469.076   -17469.076   -17631.122   -17631.122      313.489      313.489    44191.252    44191.252    873.45594    873.45594 
Loop time of 9.38787 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.203 ns/day, 2.608 hours/ns, 106.520 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    | 9.177      | 9.177      | 9.177      |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038009   | 0.038009   | 0.038009   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15492    | 0.15492    | 0.15492    |   0.0 |  1.65
Other   |            | 0.01795    |            |       |  0.19

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:  534710 ave 534710 max 534710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534710
Ave neighs/atom = 133.678
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 = 313.295003486967, Press = -1.38845249901756
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   -17469.076   -17469.076   -17631.122   -17631.122      313.489      313.489    44191.252    44191.252    873.45594    873.45594 
   19000   -17470.601   -17470.601     -17630.5     -17630.5    309.33499    309.33499    44238.809    44238.809   -905.13191   -905.13191 
Loop time of 9.30326 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.287 ns/day, 2.584 hours/ns, 107.489 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    | 9.0946     | 9.0946     | 9.0946     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037321   | 0.037321   | 0.037321   |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15402    | 0.15402    | 0.15402    |   0.0 |  1.66
Other   |            | 0.01733    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  534424 ave 534424 max 534424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534424
Ave neighs/atom = 133.606
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 = 313.13761539607, Press = 0.698886660515686
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   -17470.601   -17470.601     -17630.5     -17630.5    309.33499    309.33499    44238.809    44238.809   -905.13191   -905.13191 
   20000   -17469.924   -17469.924   -17630.781   -17630.781      311.189      311.189    44206.346    44206.346    347.52282    347.52282 
Loop time of 9.36798 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.223 ns/day, 2.602 hours/ns, 106.747 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    | 9.1595     | 9.1595     | 9.1595     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036986   | 0.036986   | 0.036986   |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.15401    | 0.15401    | 0.15401    |   0.0 |  1.64
Other   |            | 0.01743    |            |       |  0.19

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:  534338 ave 534338 max 534338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534338
Ave neighs/atom = 133.584
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
44215.8046154866

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0