# 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 = 0.000740051 secs

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

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -7294.1844   -7294.1844   -7425.0405   -7425.0405       253.15       253.15    171873.93    171873.93    813.21047    813.21047 
    1000   -7151.0258   -7151.0258   -7284.2696   -7284.2696    257.76927    257.76927    174661.48    174661.48    291.85441    291.85441 
Loop time of 186.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.719 hours/ns, 5.371 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.69     | 184.69     | 184.69     |   0.0 | 99.19
Neigh   | 0.69298    | 0.69298    | 0.69298    |   0.0 |  0.37
Comm    | 0.20702    | 0.20702    | 0.20702    |   0.0 |  0.11
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.52278    | 0.52278    | 0.52278    |   0.0 |  0.28
Other   |            | 0.07835    |            |       |  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:  2.55258e+06 ave 2.55258e+06 max 2.55258e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552578
Ave neighs/atom = 638.144
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   -7151.0258   -7151.0258   -7284.2696   -7284.2696    257.76927    257.76927    174661.48    174661.48    291.85441    291.85441 
    2000   -7167.6459   -7167.6459   -7295.6289   -7295.6289    247.59169    247.59169    174669.07    174669.07    60.510374    60.510374 
Loop time of 191.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.164 hours/ns, 5.225 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.31     | 189.31     | 189.31     |   0.0 | 98.91
Neigh   | 1.1441     | 1.1441     | 1.1441     |   0.0 |  0.60
Comm    | 0.31376    | 0.31376    | 0.31376    |   0.0 |  0.16
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.58189    | 0.58189    | 0.58189    |   0.0 |  0.30
Other   |            | 0.04226    |            |       |  0.02

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:  2.55837e+06 ave 2.55837e+06 max 2.55837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558370
Ave neighs/atom = 639.592
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 
    2000   -7167.6459   -7167.6459   -7295.6289   -7295.6289    247.59169    247.59169    174669.07    174669.07    60.510374    60.510374 
    3000   -7154.1556   -7154.1556   -7287.0827   -7287.0827    257.15654    257.15654    174944.21    174944.21   -24.110751   -24.110751 
Loop time of 172.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.939 hours/ns, 5.794 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.01     | 171.01     | 171.01     |   0.0 | 99.09
Neigh   | 0.79061    | 0.79061    | 0.79061    |   0.0 |  0.46
Comm    | 0.232      | 0.232      | 0.232      |   0.0 |  0.13
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48405    | 0.48405    | 0.48405    |   0.0 |  0.28
Other   |            | 0.0657     |            |       |  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:  2.5583e+06 ave 2.5583e+06 max 2.5583e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558304
Ave neighs/atom = 639.576
Neighbor list builds = 4
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   -7154.1556   -7154.1556   -7287.0827   -7287.0827    257.15654    257.15654    174944.21    174944.21   -24.110751   -24.110751 
    4000    -7163.589    -7163.589    -7292.089    -7292.089    248.59193    248.59193    174864.33    174864.33   -54.650662   -54.650662 
Loop time of 168.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.786 hours/ns, 5.937 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.93     | 166.93     | 166.93     |   0.0 | 99.11
Neigh   | 0.72436    | 0.72436    | 0.72436    |   0.0 |  0.43
Comm    | 0.30813    | 0.30813    | 0.30813    |   0.0 |  0.18
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.4116     | 0.4116     | 0.4116     |   0.0 |  0.24
Other   |            | 0.05692    |            |       |  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:  2.55996e+06 ave 2.55996e+06 max 2.55996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2559960
Ave neighs/atom = 639.99
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 
    4000    -7163.589    -7163.589    -7292.089    -7292.089    248.59193    248.59193    174864.33    174864.33   -54.650662   -54.650662 
    5000   -7157.8322   -7157.8322   -7289.7842   -7289.7842    255.26996    255.26996    174969.33    174969.33   -109.46048   -109.46048 
Loop time of 177.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.417 hours/ns, 5.621 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.85     | 175.85     | 175.85     |   0.0 | 98.85
Neigh   | 1.3135     | 1.3135     | 1.3135     |   0.0 |  0.74
Comm    | 0.2059     | 0.2059     | 0.2059     |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46072    | 0.46072    | 0.46072    |   0.0 |  0.26
Other   |            | 0.07284    |            |       |  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:  2.55919e+06 ave 2.55919e+06 max 2.55919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2559194
Ave neighs/atom = 639.798
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 = 250.032672848669, Press = 16.0781464528376
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   -7157.8322   -7157.8322   -7289.7842   -7289.7842    255.26996    255.26996    174969.33    174969.33   -109.46048   -109.46048 
    6000    -7161.515    -7161.515   -7289.5185   -7289.5185    247.63142    247.63142    174948.08    174948.08   -104.67667   -104.67667 
Loop time of 176.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.030 hours/ns, 5.665 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.7      | 174.7      | 174.7      |   0.0 | 98.97
Neigh   | 1.1461     | 1.1461     | 1.1461     |   0.0 |  0.65
Comm    | 0.21474    | 0.21474    | 0.21474    |   0.0 |  0.12
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37061    | 0.37061    | 0.37061    |   0.0 |  0.21
Other   |            | 0.07898    |            |       |  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:  2.56002e+06 ave 2.56002e+06 max 2.56002e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560018
Ave neighs/atom = 640.005
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 = 253.616855909251, Press = 3.85590400142728
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    -7161.515    -7161.515   -7289.5185   -7289.5185    247.63142    247.63142    174948.08    174948.08   -104.67667   -104.67667 
    7000   -7157.1693   -7157.1693    -7287.428    -7287.428    251.99414    251.99414     174949.1     174949.1   -67.034043   -67.034043 
Loop time of 198.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.136 hours/ns, 5.038 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.01     | 196.01     | 196.01     |   0.0 | 98.75
Neigh   | 1.4703     | 1.4703     | 1.4703     |   0.0 |  0.74
Comm    | 0.27572    | 0.27572    | 0.27572    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.65262    | 0.65262    | 0.65262    |   0.0 |  0.33
Other   |            | 0.08563    |            |       |  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:  2.55425e+06 ave 2.55425e+06 max 2.55425e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554252
Ave neighs/atom = 638.563
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 = 253.143867017521, Press = 6.8474298849349
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   -7157.1693   -7157.1693    -7287.428    -7287.428    251.99414    251.99414     174949.1     174949.1   -67.034043   -67.034043 
    8000   -7160.4123   -7160.4123   -7289.7324   -7289.7324    250.17854    250.17854    174715.56    174715.56    120.05275    120.05275 
Loop time of 179.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.776 hours/ns, 5.581 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    | 176.83     | 176.83     | 176.83     |   0.0 | 98.68
Neigh   | 1.706      | 1.706      | 1.706      |   0.0 |  0.95
Comm    | 0.16291    | 0.16291    | 0.16291    |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45256    | 0.45256    | 0.45256    |   0.0 |  0.25
Other   |            | 0.04403    |            |       |  0.02

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:  2.56283e+06 ave 2.56283e+06 max 2.56283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2562834
Ave neighs/atom = 640.708
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 = 253.44695993865, Press = 3.87762871792529
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   -7160.4123   -7160.4123   -7289.7324   -7289.7324    250.17854    250.17854    174715.56    174715.56    120.05275    120.05275 
    9000   -7159.8977   -7159.8977   -7290.3298   -7290.3298    252.32968    252.32968    174704.74    174704.74    121.89625    121.89625 
Loop time of 174.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.429 hours/ns, 5.736 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.31     | 172.31     | 172.31     |   0.0 | 98.83
Neigh   | 1.2969     | 1.2969     | 1.2969     |   0.0 |  0.74
Comm    | 0.20387    | 0.20387    | 0.20387    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4567     | 0.4567     | 0.4567     |   0.0 |  0.26
Other   |            | 0.07637    |            |       |  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:  2.55669e+06 ave 2.55669e+06 max 2.55669e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556688
Ave neighs/atom = 639.172
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 = 253.28149645756, Press = 1.26206205921758
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   -7159.8977   -7159.8977   -7290.3298   -7290.3298    252.32968    252.32968    174704.74    174704.74    121.89625    121.89625 
   10000   -7160.5899   -7160.5899    -7292.003    -7292.003     254.2274     254.2274    174686.24    174686.24    126.20867    126.20867 
Loop time of 182.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.621 hours/ns, 5.487 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    | 180.04     | 180.04     | 180.04     |   0.0 | 98.80
Neigh   | 1.4783     | 1.4783     | 1.4783     |   0.0 |  0.81
Comm    | 0.25199    | 0.25199    | 0.25199    |   0.0 |  0.14
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41497    | 0.41497    | 0.41497    |   0.0 |  0.23
Other   |            | 0.04801    |            |       |  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:  2.55965e+06 ave 2.55965e+06 max 2.55965e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2559650
Ave neighs/atom = 639.913
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 = 253.572974011442, Press = -0.274902587319762
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   -7160.5899   -7160.5899    -7292.003    -7292.003     254.2274     254.2274    174686.24    174686.24    126.20867    126.20867 
   11000   -7163.3337   -7163.3337   -7291.5853   -7291.5853    248.11141    248.11141    174626.25    174626.25    169.45919    169.45919 
Loop time of 193.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.619 hours/ns, 5.181 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.49     | 191.49     | 191.49     |   0.0 | 99.20
Neigh   | 0.7162     | 0.7162     | 0.7162     |   0.0 |  0.37
Comm    | 0.25033    | 0.25033    | 0.25033    |   0.0 |  0.13
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.49794    | 0.49794    | 0.49794    |   0.0 |  0.26
Other   |            | 0.07495    |            |       |  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:  2.55866e+06 ave 2.55866e+06 max 2.55866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558662
Ave neighs/atom = 639.665
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 = 253.481037968083, Press = -0.45374650668201
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   -7163.3337   -7163.3337   -7291.5853   -7291.5853    248.11141    248.11141    174626.25    174626.25    169.45919    169.45919 
   12000   -7153.3399   -7153.3399    -7287.235    -7287.235     259.0292     259.0292    174659.62    174659.62    242.75482    242.75482 
Loop time of 173.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.258 hours/ns, 5.756 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.78     | 171.78     | 171.78     |   0.0 | 98.88
Neigh   | 1.2002     | 1.2002     | 1.2002     |   0.0 |  0.69
Comm    | 0.28009    | 0.28009    | 0.28009    |   0.0 |  0.16
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.38994    | 0.38994    | 0.38994    |   0.0 |  0.22
Other   |            | 0.08185    |            |       |  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:  2.55298e+06 ave 2.55298e+06 max 2.55298e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552984
Ave neighs/atom = 638.246
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 = 253.48908925213, Press = -1.76265031224311
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   -7153.3399   -7153.3399    -7287.235    -7287.235     259.0292     259.0292    174659.62    174659.62    242.75482    242.75482 
   13000   -7158.9577   -7158.9577   -7290.7886   -7290.7886    255.03571    255.03571    174766.82    174766.82    68.636442    68.636442 
Loop time of 194.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.157 hours/ns, 5.129 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.85     | 192.85     | 192.85     |   0.0 | 98.91
Neigh   | 1.3111     | 1.3111     | 1.3111     |   0.0 |  0.67
Comm    | 0.21435    | 0.21435    | 0.21435    |   0.0 |  0.11
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.55168    | 0.55168    | 0.55168    |   0.0 |  0.28
Other   |            | 0.04345    |            |       |  0.02

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:  2.55681e+06 ave 2.55681e+06 max 2.55681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556806
Ave neighs/atom = 639.202
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 = 253.670401352885, Press = -2.49400103985068
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   -7158.9577   -7158.9577   -7290.7886   -7290.7886    255.03571    255.03571    174766.82    174766.82    68.636442    68.636442 
   14000   -7159.7111   -7159.7111   -7291.2456   -7291.2456    254.46244    254.46244    174914.99    174914.99   -75.118901   -75.118901 
Loop time of 165.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.979 hours/ns, 6.041 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.76     | 163.76     | 163.76     |   0.0 | 98.93
Neigh   | 0.9729     | 0.9729     | 0.9729     |   0.0 |  0.59
Comm    | 0.31277    | 0.31277    | 0.31277    |   0.0 |  0.19
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.40586    | 0.40586    | 0.40586    |   0.0 |  0.25
Other   |            | 0.07206    |            |       |  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:  2.55481e+06 ave 2.55481e+06 max 2.55481e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554814
Ave neighs/atom = 638.703
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 = 253.59918728902, Press = -1.02965311425042
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   -7159.7111   -7159.7111   -7291.2456   -7291.2456    254.46244    254.46244    174914.99    174914.99   -75.118901   -75.118901 
   15000   -7157.0582   -7157.0582     -7289.56     -7289.56    256.33373    256.33373    174958.93    174958.93   -91.632435   -91.632435 
Loop time of 150.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.776 hours/ns, 6.649 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.91     | 148.91     | 148.91     |   0.0 | 99.02
Neigh   | 0.85834    | 0.85834    | 0.85834    |   0.0 |  0.57
Comm    | 0.18803    | 0.18803    | 0.18803    |   0.0 |  0.13
Output  | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 |   0.0 |  0.00
Modify  | 0.39391    | 0.39391    | 0.39391    |   0.0 |  0.26
Other   |            | 0.03988    |            |       |  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:  2.55586e+06 ave 2.55586e+06 max 2.55586e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555856
Ave neighs/atom = 638.964
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 = 253.70938721827, Press = -0.784332089683102
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   -7157.0582   -7157.0582     -7289.56     -7289.56    256.33373    256.33373    174958.93    174958.93   -91.632435   -91.632435 
   16000   -7159.4746   -7159.4746   -7289.8436   -7289.8436    252.20778    252.20778    175023.17    175023.17   -167.44799   -167.44799 
Loop time of 150.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.886 hours/ns, 6.632 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.43     | 149.43     | 149.43     |   0.0 | 99.10
Neigh   | 0.7276     | 0.7276     | 0.7276     |   0.0 |  0.48
Comm    | 0.18816    | 0.18816    | 0.18816    |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37749    | 0.37749    | 0.37749    |   0.0 |  0.25
Other   |            | 0.06385    |            |       |  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:  2.55611e+06 ave 2.55611e+06 max 2.55611e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556108
Ave neighs/atom = 639.027
Neighbor list builds = 4
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 = 253.688011145507, Press = -0.446859975920684
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   -7159.4746   -7159.4746   -7289.8436   -7289.8436    252.20778    252.20778    175023.17    175023.17   -167.44799   -167.44799 
   17000   -7159.0489   -7159.0489   -7289.7197   -7289.7197    252.79159    252.79159    175206.76    175206.76   -323.39507   -323.39507 
Loop time of 146.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.591 ns/day, 40.595 hours/ns, 6.843 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.35     | 144.35     | 144.35     |   0.0 | 98.78
Neigh   | 1.1339     | 1.1339     | 1.1339     |   0.0 |  0.78
Comm    | 0.1966     | 0.1966     | 0.1966     |   0.0 |  0.13
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.42515    | 0.42515    | 0.42515    |   0.0 |  0.29
Other   |            | 0.03255    |            |       |  0.02

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:  2.55593e+06 ave 2.55593e+06 max 2.55593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555930
Ave neighs/atom = 638.982
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 = 253.569024594736, Press = -0.29784344516721
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   -7159.0489   -7159.0489   -7289.7197   -7289.7197    252.79159    252.79159    175206.76    175206.76   -323.39507   -323.39507 
   18000   -7157.2086   -7157.2086   -7288.4036   -7288.4036    253.80569    253.80569    175438.59    175438.59   -515.21867   -515.21867 
Loop time of 159.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.218 hours/ns, 6.282 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.67     | 157.67     | 157.67     |   0.0 | 99.05
Neigh   | 0.92642    | 0.92642    | 0.92642    |   0.0 |  0.58
Comm    | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.11
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37664    | 0.37664    | 0.37664    |   0.0 |  0.24
Other   |            | 0.03251    |            |       |  0.02

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:  2.55119e+06 ave 2.55119e+06 max 2.55119e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551194
Ave neighs/atom = 637.798
Neighbor list builds = 4
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 = 253.482975349759, Press = 0.495175599461447
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   -7157.2086   -7157.2086   -7288.4036   -7288.4036    253.80569    253.80569    175438.59    175438.59   -515.21867   -515.21867 
   19000    -7159.834    -7159.834   -7290.2937   -7290.2937    252.38306    252.38306    175044.55    175044.55   -190.82672   -190.82672 
Loop time of 145.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.295 hours/ns, 6.894 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.13     | 143.13     | 143.13     |   0.0 | 98.67
Neigh   | 1.2834     | 1.2834     | 1.2834     |   0.0 |  0.88
Comm    | 0.26585    | 0.26585    | 0.26585    |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30014    | 0.30014    | 0.30014    |   0.0 |  0.21
Other   |            | 0.08029    |            |       |  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:  2.56015e+06 ave 2.56015e+06 max 2.56015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560150
Ave neighs/atom = 640.038
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 = 253.548974302782, Press = 0.473302283888975
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 
   19000    -7159.834    -7159.834   -7290.2937   -7290.2937    252.38306    252.38306    175044.55    175044.55   -190.82672   -190.82672 
   20000   -7162.9843   -7162.9843    -7292.139    -7292.139    249.85861    249.85861    174882.02    174882.02   -72.129035   -72.129035 
Loop time of 146.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.808 hours/ns, 6.807 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.62     | 145.62     | 145.62     |   0.0 | 99.13
Neigh   | 0.63655    | 0.63655    | 0.63655    |   0.0 |  0.43
Comm    | 0.23558    | 0.23558    | 0.23558    |   0.0 |  0.16
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.35887    | 0.35887    | 0.35887    |   0.0 |  0.24
Other   |            | 0.05294    |            |       |  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:  2.55777e+06 ave 2.55777e+06 max 2.55777e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557768
Ave neighs/atom = 639.442
Neighbor list builds = 4
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 = 253.480627013699, Press = 0.672082563608585
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 
   20000   -7162.9843   -7162.9843    -7292.139    -7292.139    249.85861    249.85861    174882.02    174882.02   -72.129035   -72.129035 
   21000   -7159.4462   -7159.4462   -7290.7546   -7290.7546    254.02494    254.02494    174841.13    174841.13   -1.5238993   -1.5238993 
Loop time of 117.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.656 hours/ns, 8.506 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.41     | 116.41     | 116.41     |   0.0 | 99.02
Neigh   | 0.6381     | 0.6381     | 0.6381     |   0.0 |  0.54
Comm    | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29413    | 0.29413    | 0.29413    |   0.0 |  0.25
Other   |            | 0.05801    |            |       |  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:  2.5589e+06 ave 2.5589e+06 max 2.5589e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558902
Ave neighs/atom = 639.726
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 = 253.433949786962, Press = 0.612637729181713
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 
   21000   -7159.4462   -7159.4462   -7290.7546   -7290.7546    254.02494    254.02494    174841.13    174841.13   -1.5238993   -1.5238993 
   22000   -7160.7056   -7160.7056   -7290.4812   -7290.4812    251.05965    251.05965    174735.56    174735.56    85.385745    85.385745 
Loop time of 126.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.055 hours/ns, 7.924 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125        | 125        | 125        |   0.0 | 99.06
Neigh   | 0.58232    | 0.58232    | 0.58232    |   0.0 |  0.46
Comm    | 0.1933     | 0.1933     | 0.1933     |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33131    | 0.33131    | 0.33131    |   0.0 |  0.26
Other   |            | 0.08501    |            |       |  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:  2.56068e+06 ave 2.56068e+06 max 2.56068e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560682
Ave neighs/atom = 640.17
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 = 253.358585014834, Press = 0.534773274939767
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 
   22000   -7160.7056   -7160.7056   -7290.4812   -7290.4812    251.05965    251.05965    174735.56    174735.56    85.385745    85.385745 
   23000   -7163.8627   -7163.8627   -7293.5917   -7293.5917    250.96945    250.96945    174589.49    174589.49     174.2241     174.2241 
Loop time of 127.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.410 hours/ns, 7.845 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.1      | 126.1      | 126.1      |   0.0 | 98.92
Neigh   | 0.80384    | 0.80384    | 0.80384    |   0.0 |  0.63
Comm    | 0.18653    | 0.18653    | 0.18653    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36007    | 0.36007    | 0.36007    |   0.0 |  0.28
Other   |            | 0.03038    |            |       |  0.02

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:  2.56275e+06 ave 2.56275e+06 max 2.56275e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2562754
Ave neighs/atom = 640.688
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 = 253.305245779124, Press = 0.329843236705736
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 
   23000   -7163.8627   -7163.8627   -7293.5917   -7293.5917    250.96945    250.96945    174589.49    174589.49     174.2241     174.2241 
   24000   -7159.2911   -7159.2911   -7290.0646   -7290.0646    252.99013    252.99013    174685.65    174685.65    147.08064    147.08064 
Loop time of 115.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.094 hours/ns, 8.655 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.62     | 114.62     | 114.62     |   0.0 | 99.20
Neigh   | 0.46681    | 0.46681    | 0.46681    |   0.0 |  0.40
Comm    | 0.1684     | 0.1684     | 0.1684     |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2506     | 0.2506     | 0.2506     |   0.0 |  0.22
Other   |            | 0.03466    |            |       |  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:  2.55671e+06 ave 2.55671e+06 max 2.55671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556710
Ave neighs/atom = 639.178
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 = 253.208105534724, Press = 0.204976593099103
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 
   24000   -7159.2911   -7159.2911   -7290.0646   -7290.0646    252.99013    252.99013    174685.65    174685.65    147.08064    147.08064 
   25000   -7161.8669   -7161.8669   -7291.2703   -7291.2703    250.33953    250.33953    174655.45    174655.45    147.91587    147.91587 
Loop time of 106.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.628 hours/ns, 9.376 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.47     | 105.47     | 105.47     |   0.0 | 98.88
Neigh   | 0.66381    | 0.66381    | 0.66381    |   0.0 |  0.62
Comm    | 0.15915    | 0.15915    | 0.15915    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33885    | 0.33885    | 0.33885    |   0.0 |  0.32
Other   |            | 0.03058    |            |       |  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:  2.55884e+06 ave 2.55884e+06 max 2.55884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558842
Ave neighs/atom = 639.711
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
174840.774513175

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0