# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7283.8462   -7283.8462   -7425.0405   -7425.0405       273.15       273.15    171873.93    171873.93     877.4578     877.4578 
    1000   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
Loop time of 120.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.606 hours/ns, 8.266 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.98     | 119.98     | 119.98     |   0.0 | 99.17
Neigh   | 0.49352    | 0.49352    | 0.49352    |   0.0 |  0.41
Comm    | 0.14305    | 0.14305    | 0.14305    |   0.0 |  0.12
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.33426    | 0.33426    | 0.33426    |   0.0 |  0.28
Other   |            | 0.03624    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55338e+06 ave 2.55338e+06 max 2.55338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553378
Ave neighs/atom = 638.345
Neighbor list builds = 3
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
Loop time of 124.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.712 hours/ns, 8.002 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.37     | 123.37     | 123.37     |   0.0 | 98.72
Neigh   | 0.93106    | 0.93106    | 0.93106    |   0.0 |  0.75
Comm    | 0.22584    | 0.22584    | 0.22584    |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3933     | 0.3933     | 0.3933     |   0.0 |  0.31
Other   |            | 0.04366    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55532e+06 ave 2.55532e+06 max 2.55532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555324
Ave neighs/atom = 638.831
Neighbor list builds = 6
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
    3000   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
Loop time of 143.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.844 hours/ns, 6.972 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.78     | 141.78     | 141.78     |   0.0 | 98.84
Neigh   | 0.90977    | 0.90977    | 0.90977    |   0.0 |  0.63
Comm    | 0.25257    | 0.25257    | 0.25257    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4515     | 0.4515     | 0.4515     |   0.0 |  0.31
Other   |            | 0.04345    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55826e+06 ave 2.55826e+06 max 2.55826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558258
Ave neighs/atom = 639.564
Neighbor list builds = 5
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
    4000   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
Loop time of 141.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.199 hours/ns, 7.086 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.16     | 139.16     | 139.16     |   0.0 | 98.61
Neigh   | 1.0904     | 1.0904     | 1.0904     |   0.0 |  0.77
Comm    | 0.26612    | 0.26612    | 0.26612    |   0.0 |  0.19
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4987     | 0.4987     | 0.4987     |   0.0 |  0.35
Other   |            | 0.1034     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55706e+06 ave 2.55706e+06 max 2.55706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557058
Ave neighs/atom = 639.264
Neighbor list builds = 6
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
    5000   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
Loop time of 136.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.031 hours/ns, 7.304 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.1      | 135.1      | 135.1      |   0.0 | 98.68
Neigh   | 1.2749     | 1.2749     | 1.2749     |   0.0 |  0.93
Comm    | 0.16091    | 0.16091    | 0.16091    |   0.0 |  0.12
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.33115    | 0.33115    | 0.33115    |   0.0 |  0.24
Other   |            | 0.04374    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555666
Ave neighs/atom = 638.917
Neighbor list builds = 7
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 = 270.044656519875, Press = 4.90364977748554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
    6000   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
Loop time of 135.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.538 hours/ns, 7.400 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.26     | 133.26     | 133.26     |   0.0 | 98.61
Neigh   | 1.2396     | 1.2396     | 1.2396     |   0.0 |  0.92
Comm    | 0.18646    | 0.18646    | 0.18646    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40912    | 0.40912    | 0.40912    |   0.0 |  0.30
Other   |            | 0.04332    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55516e+06 ave 2.55516e+06 max 2.55516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555162
Ave neighs/atom = 638.79
Neighbor list builds = 7
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 = 273.684410650362, Press = -10.6149444358787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
    7000   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
Loop time of 134.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.450 hours/ns, 7.417 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.91     | 132.91     | 132.91     |   0.0 | 98.58
Neigh   | 1.2951     | 1.2951     | 1.2951     |   0.0 |  0.96
Comm    | 0.14684    | 0.14684    | 0.14684    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40785    | 0.40785    | 0.40785    |   0.0 |  0.30
Other   |            | 0.06326    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552018
Ave neighs/atom = 638.005
Neighbor list builds = 7
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 = 273.124305760637, Press = 2.66534296496294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
    8000   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
Loop time of 131.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.660 hours/ns, 7.577 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.08     | 130.08     | 130.08     |   0.0 | 98.56
Neigh   | 1.2974     | 1.2974     | 1.2974     |   0.0 |  0.98
Comm    | 0.19695    | 0.19695    | 0.19695    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33699    | 0.33699    | 0.33699    |   0.0 |  0.26
Other   |            | 0.0631     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.56006e+06 ave 2.56006e+06 max 2.56006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560064
Ave neighs/atom = 640.016
Neighbor list builds = 8
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 = 273.461885655987, Press = 4.82914952624298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
    9000     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
Loop time of 130.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.212 hours/ns, 7.671 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.74     | 128.74     | 128.74     |   0.0 | 98.75
Neigh   | 1.0096     | 1.0096     | 1.0096     |   0.0 |  0.77
Comm    | 0.17623    | 0.17623    | 0.17623    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39425    | 0.39425    | 0.39425    |   0.0 |  0.30
Other   |            | 0.04334    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55496e+06 ave 2.55496e+06 max 2.55496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554964
Ave neighs/atom = 638.741
Neighbor list builds = 6
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 = 273.347111733345, Press = 1.02322895979253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
   10000   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
Loop time of 129.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.098 hours/ns, 7.695 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.12     | 128.12     | 128.12     |   0.0 | 98.59
Neigh   | 1.2597     | 1.2597     | 1.2597     |   0.0 |  0.97
Comm    | 0.16656    | 0.16656    | 0.16656    |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35848    | 0.35848    | 0.35848    |   0.0 |  0.28
Other   |            | 0.04329    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5549e+06 ave 2.5549e+06 max 2.5549e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554898
Ave neighs/atom = 638.725
Neighbor list builds = 7
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 = 273.258662111807, Press = -0.386106186072265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
   11000   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
Loop time of 129.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.865 hours/ns, 7.745 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.24     | 127.24     | 127.24     |   0.0 | 98.55
Neigh   | 1.2718     | 1.2718     | 1.2718     |   0.0 |  0.99
Comm    | 0.20629    | 0.20629    | 0.20629    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33957    | 0.33957    | 0.33957    |   0.0 |  0.26
Other   |            | 0.0532     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55406e+06 ave 2.55406e+06 max 2.55406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554056
Ave neighs/atom = 638.514
Neighbor list builds = 7
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 = 273.301969782801, Press = 0.527067873152675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
   12000   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
Loop time of 126.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.222 hours/ns, 7.886 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.35     | 125.35     | 125.35     |   0.0 | 98.86
Neigh   | 1.0449     | 1.0449     | 1.0449     |   0.0 |  0.82
Comm    | 0.16501    | 0.16501    | 0.16501    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19653    | 0.19653    | 0.19653    |   0.0 |  0.15
Other   |            | 0.04297    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55844e+06 ave 2.55844e+06 max 2.55844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558440
Ave neighs/atom = 639.61
Neighbor list builds = 6
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 = 273.350936837451, Press = 1.4396939691226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
   13000   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
Loop time of 112.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.347 hours/ns, 8.862 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.54     | 111.54     | 111.54     |   0.0 | 98.84
Neigh   | 0.82919    | 0.82919    | 0.82919    |   0.0 |  0.73
Comm    | 0.16651    | 0.16651    | 0.16651    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21826    | 0.21826    | 0.21826    |   0.0 |  0.19
Other   |            | 0.09356    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55205e+06 ave 2.55205e+06 max 2.55205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552054
Ave neighs/atom = 638.014
Neighbor list builds = 6
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 = 273.251171138527, Press = 0.836982906747207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
   14000     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
Loop time of 112.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.194 hours/ns, 8.905 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.62     | 110.62     | 110.62     |   0.0 | 98.50
Neigh   | 1.0495     | 1.0495     | 1.0495     |   0.0 |  0.93
Comm    | 0.24678    | 0.24678    | 0.24678    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31921    | 0.31921    | 0.31921    |   0.0 |  0.28
Other   |            | 0.0634     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55139e+06 ave 2.55139e+06 max 2.55139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551392
Ave neighs/atom = 637.848
Neighbor list builds = 7
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 = 273.149060087276, Press = -1.04979933721775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
Loop time of 106.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.593 hours/ns, 9.387 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.98     | 104.98     | 104.98     |   0.0 | 98.55
Neigh   | 0.90156    | 0.90156    | 0.90156    |   0.0 |  0.85
Comm    | 0.16604    | 0.16604    | 0.16604    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39909    | 0.39909    | 0.39909    |   0.0 |  0.37
Other   |            | 0.08317    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55167e+06 ave 2.55167e+06 max 2.55167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551670
Ave neighs/atom = 637.918
Neighbor list builds = 7
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 = 273.186323418799, Press = -0.555876340777977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
Loop time of 84.8994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.583 hours/ns, 11.779 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.097     | 84.097     | 84.097     |   0.0 | 99.05
Neigh   | 0.43672    | 0.43672    | 0.43672    |   0.0 |  0.51
Comm    | 0.12335    | 0.12335    | 0.12335    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19902    | 0.19902    | 0.19902    |   0.0 |  0.23
Other   |            | 0.04369    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55402e+06 ave 2.55402e+06 max 2.55402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554016
Ave neighs/atom = 638.504
Neighbor list builds = 5
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 = 273.137833209761, Press = 0.584710220051386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
Loop time of 76.8481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.347 hours/ns, 13.013 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.899     | 75.899     | 75.899     |   0.0 | 98.76
Neigh   | 0.49353    | 0.49353    | 0.49353    |   0.0 |  0.64
Comm    | 0.1256     | 0.1256     | 0.1256     |   0.0 |  0.16
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.28654    | 0.28654    | 0.28654    |   0.0 |  0.37
Other   |            | 0.04357    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5565e+06 ave 2.5565e+06 max 2.5565e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556500
Ave neighs/atom = 639.125
Neighbor list builds = 6
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 = 273.07584511354, Press = 0.438260117874823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
Loop time of 79.7946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.165 hours/ns, 12.532 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.853     | 78.853     | 78.853     |   0.0 | 98.82
Neigh   | 0.61298    | 0.61298    | 0.61298    |   0.0 |  0.77
Comm    | 0.14623    | 0.14623    | 0.14623    |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15899    | 0.15899    | 0.15899    |   0.0 |  0.20
Other   |            | 0.02312    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55596e+06 ave 2.55596e+06 max 2.55596e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555964
Ave neighs/atom = 638.991
Neighbor list builds = 6
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 = 273.18753294357, Press = 0.313593302939113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
   19000   -7136.5239   -7136.5239   -7282.0825   -7282.0825    281.59302    281.59302     175018.8     175018.8    42.457828    42.457828 
Loop time of 78.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.199     | 77.199     | 77.199     |   0.0 | 98.87
Neigh   | 0.50749    | 0.50749    | 0.50749    |   0.0 |  0.65
Comm    | 0.14746    | 0.14746    | 0.14746    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20015    | 0.20015    | 0.20015    |   0.0 |  0.26
Other   |            | 0.02333    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55485e+06 ave 2.55485e+06 max 2.55485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554852
Ave neighs/atom = 638.713
Neighbor list builds = 6
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
175083.88977732

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0