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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5226424932479863*${_u_distance}
variable latticeconst_converted equal 3.5226424932479863*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52264249324799
Lattice spacing in x,y,z = 3.52264 3.52264 3.52264
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0219922 secs

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004
pair_coeff * * Ni 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43712.5064015288    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43712.5064015288*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43712.5064015288 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 11.7548
  ghost atom cutoff = 11.7548
  binsize = 5.87738, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7548
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16790.178   -16790.178   -16962.387   -16962.387       333.15       333.15    43712.506    43712.506     4207.903     4207.903 
    1000   -16606.774   -16606.774   -16787.148   -16787.148    348.94588    348.94588    44125.472    44125.472   -191.57404   -191.57404 
Loop time of 90.2959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.957 ns/day, 25.082 hours/ns, 11.075 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.845     | 89.845     | 89.845     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14905    | 0.14905    | 0.14905    |   0.0 |  0.17
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.27       | 0.27       | 0.27       |   0.0 |  0.30
Other   |            | 0.03131    |            |       |  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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16606.774   -16606.774   -16787.148   -16787.148    348.94588    348.94588    44125.472    44125.472   -191.57404   -191.57404 
    2000   -16618.141   -16618.141   -16791.441   -16791.441    335.26084    335.26084    44158.689    44158.689   -2023.6393   -2023.6393 
Loop time of 95.6664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.574 hours/ns, 10.453 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.153     | 95.153     | 95.153     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15509    | 0.15509    | 0.15509    |   0.0 |  0.16
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.31754    | 0.31754    | 0.31754    |   0.0 |  0.33
Other   |            | 0.0402     |            |       |  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:  2.47153e+06 ave 2.47153e+06 max 2.47153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2471532
Ave neighs/atom = 617.883
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16618.141   -16618.141   -16791.441   -16791.441    335.26084    335.26084    44158.689    44158.689   -2023.6393   -2023.6393 
    3000   -16614.907   -16614.907   -16790.202   -16790.202     339.1219     339.1219    44127.622    44127.622   -611.98377   -611.98377 
Loop time of 90.7041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.953 ns/day, 25.196 hours/ns, 11.025 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.185     | 90.185     | 90.185     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19862    | 0.19862    | 0.19862    |   0.0 |  0.22
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.28883    | 0.28883    | 0.28883    |   0.0 |  0.32
Other   |            | 0.03115    |            |       |  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:  2.47015e+06 ave 2.47015e+06 max 2.47015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2470150
Ave neighs/atom = 617.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16614.907   -16614.907   -16790.202   -16790.202     339.1219     339.1219    44127.622    44127.622   -611.98377   -611.98377 
    4000   -16614.103   -16614.103   -16791.105   -16791.105    342.42278    342.42278     44104.42     44104.42     317.7086     317.7086 
Loop time of 89.6338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.898 hours/ns, 11.157 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.134     | 89.134     | 89.134     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15522    | 0.15522    | 0.15522    |   0.0 |  0.17
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.30024    | 0.30024    | 0.30024    |   0.0 |  0.33
Other   |            | 0.04409    |            |       |  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:  2.47136e+06 ave 2.47136e+06 max 2.47136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2471358
Ave neighs/atom = 617.84
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16614.103   -16614.103   -16791.105   -16791.105    342.42278    342.42278     44104.42     44104.42     317.7086     317.7086 
    5000    -16616.38    -16616.38   -16787.716   -16787.716    331.45954    331.45954    44115.346    44115.346   -53.288927   -53.288927 
Loop time of 93.6942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.922 ns/day, 26.026 hours/ns, 10.673 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.164     | 93.164     | 93.164     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15479    | 0.15479    | 0.15479    |   0.0 |  0.17
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.33083    | 0.33083    | 0.33083    |   0.0 |  0.35
Other   |            | 0.0446     |            |       |  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:  2.47271e+06 ave 2.47271e+06 max 2.47271e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2472708
Ave neighs/atom = 618.177
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.915711453797, Press = -296.454071607915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16616.38    -16616.38   -16787.716   -16787.716    331.45954    331.45954    44115.346    44115.346   -53.288927   -53.288927 
    6000   -16614.135   -16614.135   -16787.988   -16787.988    336.32962    336.32962    44164.259    44164.259    -1985.114    -1985.114 
Loop time of 104.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.916 hours/ns, 9.606 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.55     | 103.55     | 103.55     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17769    | 0.17769    | 0.17769    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32081    | 0.32081    | 0.32081    |   0.0 |  0.31
Other   |            | 0.04427    |            |       |  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:  2.47205e+06 ave 2.47205e+06 max 2.47205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2472050
Ave neighs/atom = 618.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.036246540384, Press = -18.6895265967223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16614.135   -16614.135   -16787.988   -16787.988    336.32962    336.32962    44164.259    44164.259    -1985.114    -1985.114 
    7000   -16616.899   -16616.899   -16787.867   -16787.867    330.74869    330.74869    44113.709    44113.709    19.206698    19.206698 
Loop time of 104.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.005 hours/ns, 9.577 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.93     | 103.93     | 103.93     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14558    | 0.14558    | 0.14558    |   0.0 |  0.14
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.29535    | 0.29535    | 0.29535    |   0.0 |  0.28
Other   |            | 0.04911    |            |       |  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:  2.46984e+06 ave 2.46984e+06 max 2.46984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2469836
Ave neighs/atom = 617.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.077130851742, Press = 26.1757217635745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16616.899   -16616.899   -16787.867   -16787.867    330.74869    330.74869    44113.709    44113.709    19.206698    19.206698 
    8000   -16616.131   -16616.131    -16789.34    -16789.34    335.08606    335.08606    44057.541    44057.541    2312.1137    2312.1137 
Loop time of 84.5733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.493 hours/ns, 11.824 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.158     | 84.158     | 84.158     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1397     | 0.1397     | 0.1397     |   0.0 |  0.17
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.24412    | 0.24412    | 0.24412    |   0.0 |  0.29
Other   |            | 0.03131    |            |       |  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:  2.47171e+06 ave 2.47171e+06 max 2.47171e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2471708
Ave neighs/atom = 617.927
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.966401299052, Press = -3.55237918954217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16616.131   -16616.131    -16789.34    -16789.34    335.08606    335.08606    44057.541    44057.541    2312.1137    2312.1137 
    9000   -16608.058   -16608.058   -16785.362   -16785.362    343.00733    343.00733    44130.971    44130.971   -356.13449   -356.13449 
Loop time of 90.6657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.953 ns/day, 25.185 hours/ns, 11.030 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    | 90.187     | 90.187     | 90.187     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14727    | 0.14727    | 0.14727    |   0.0 |  0.16
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28699    | 0.28699    | 0.28699    |   0.0 |  0.32
Other   |            | 0.04424    |            |       |  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:  2.47421e+06 ave 2.47421e+06 max 2.47421e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474210
Ave neighs/atom = 618.553
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.241079165608, Press = -14.6565479211033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16608.058   -16608.058   -16785.362   -16785.362    343.00733    343.00733    44130.971    44130.971   -356.13449   -356.13449 
   10000   -16618.209   -16618.209   -16789.801   -16789.801    331.95553    331.95553    44125.439    44125.439   -605.28771   -605.28771 
Loop time of 91.6362 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.455 hours/ns, 10.913 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.158     | 91.158     | 91.158     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12692    | 0.12692    | 0.12692    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32044    | 0.32044    | 0.32044    |   0.0 |  0.35
Other   |            | 0.03107    |            |       |  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:  2.47146e+06 ave 2.47146e+06 max 2.47146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2471462
Ave neighs/atom = 617.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.162269559516, Press = -3.1345715191407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16618.209   -16618.209   -16789.801   -16789.801    331.95553    331.95553    44125.439    44125.439   -605.28771   -605.28771 
   11000   -16617.562   -16617.562   -16787.713   -16787.713    329.17014    329.17014    44119.937    44119.937   -262.85795   -262.85795 
Loop time of 91.3186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.946 ns/day, 25.366 hours/ns, 10.951 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.86      | 90.86      | 90.86      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15695    | 0.15695    | 0.15695    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27012    | 0.27012    | 0.27012    |   0.0 |  0.30
Other   |            | 0.03157    |            |       |  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:  2.47142e+06 ave 2.47142e+06 max 2.47142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2471416
Ave neighs/atom = 617.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44115.8637368224

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0