# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000
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 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7218.8057   -7218.8057        -7360        -7360       273.15       273.15    173786.58    173786.58    867.79964    867.79964 
    1000   -7086.3725   -7086.3725   -7232.0837   -7232.0837    281.88826    281.88826    177404.78    177404.78    172.93748    172.93748 
Loop time of 65.9974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.333 hours/ns, 15.152 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    | 65.659     | 65.659     | 65.659     |   0.0 | 99.49
Neigh   | 0.064238   | 0.064238   | 0.064238   |   0.0 |  0.10
Comm    | 0.027808   | 0.027808   | 0.027808   |   0.0 |  0.04
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.22965    | 0.22965    | 0.22965    |   0.0 |  0.35
Other   |            | 0.0167     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196212.0 ave      196212 max      196212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196212
Ave neighs/atom = 49.053000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7086.3725   -7086.3725   -7232.0837   -7232.0837    281.88826    281.88826    177404.78    177404.78    172.93748    172.93748 
    2000    -7089.218    -7089.218   -7229.9138   -7229.9138    272.18561    272.18561    177559.45    177559.45    30.938842    30.938842 
Loop time of 64.7376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.983 hours/ns, 15.447 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.302     | 64.302     | 64.302     |   0.0 | 99.33
Neigh   | 0.11367    | 0.11367    | 0.11367    |   0.0 |  0.18
Comm    | 0.027237   | 0.027237   | 0.027237   |   0.0 |  0.04
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.27756    | 0.27756    | 0.27756    |   0.0 |  0.43
Other   |            | 0.01678    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196636.0 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7089.218    -7089.218   -7229.9138   -7229.9138    272.18561    272.18561    177559.45    177559.45    30.938842    30.938842 
    3000   -7096.2042   -7096.2042   -7231.2178   -7231.2178    261.19311    261.19311    177492.34    177492.34    33.934553    33.934553 
Loop time of 64.9878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.052 hours/ns, 15.388 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.512     | 64.512     | 64.512     |   0.0 | 99.27
Neigh   | 0.13495    | 0.13495    | 0.13495    |   0.0 |  0.21
Comm    | 0.047163   | 0.047163   | 0.047163   |   0.0 |  0.07
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.25667    | 0.25667    | 0.25667    |   0.0 |  0.39
Other   |            | 0.03686    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196964.0 ave      196964 max      196964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196964
Ave neighs/atom = 49.241000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7096.2042   -7096.2042   -7231.2178   -7231.2178    261.19311    261.19311    177492.34    177492.34    33.934553    33.934553 
    4000   -7084.3048   -7084.3048   -7227.4115   -7227.4115    276.84963    276.84963    177705.84    177705.84   -71.580953   -71.580953 
Loop time of 65.3946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.02      | 65.02      | 65.02      |   0.0 | 99.43
Neigh   | 0.10369    | 0.10369    | 0.10369    |   0.0 |  0.16
Comm    | 0.027706   | 0.027706   | 0.027706   |   0.0 |  0.04
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.19668    | 0.19668    | 0.19668    |   0.0 |  0.30
Other   |            | 0.04682    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3822.00 ave        3822 max        3822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196668.0 ave      196668 max      196668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196668
Ave neighs/atom = 49.167000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7084.3048   -7084.3048   -7227.4115   -7227.4115    276.84963    276.84963    177705.84    177705.84   -71.580953   -71.580953 
    5000   -7091.6932   -7091.6932     -7232.72     -7232.72    272.82576    272.82576    177462.72    177462.72    66.218917    66.218917 
Loop time of 65.0139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.059 hours/ns, 15.381 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.677     | 64.677     | 64.677     |   0.0 | 99.48
Neigh   | 0.048849   | 0.048849   | 0.048849   |   0.0 |  0.08
Comm    | 0.027286   | 0.027286   | 0.027286   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24377    | 0.24377    | 0.24377    |   0.0 |  0.37
Other   |            | 0.01692    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196884.0 ave      196884 max      196884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196884
Ave neighs/atom = 49.221000
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 = 269.464052339175, Press = 192.635706577732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7091.6932   -7091.6932     -7232.72     -7232.72    272.82576    272.82576    177462.72    177462.72    66.218917    66.218917 
    6000   -7088.1001   -7088.1001   -7225.9376   -7225.9376    266.65604    266.65604    177422.24    177422.24    184.61566    184.61566 
Loop time of 63.2368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.566 hours/ns, 15.814 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.826     | 62.826     | 62.826     |   0.0 | 99.35
Neigh   | 0.064115   | 0.064115   | 0.064115   |   0.0 |  0.10
Comm    | 0.067852   | 0.067852   | 0.067852   |   0.0 |  0.11
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.22337    | 0.22337    | 0.22337    |   0.0 |  0.35
Other   |            | 0.0553     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196636.0 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159000
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 = 273.189990745556, Press = 15.2406095151574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7088.1001   -7088.1001   -7225.9376   -7225.9376    266.65604    266.65604    177422.24    177422.24    184.61566    184.61566 
    7000   -7089.9877   -7089.9877   -7234.0408   -7234.0408    278.68054    278.68054    177180.13    177180.13    317.16997    317.16997 
Loop time of 65.7142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.36      | 65.36      | 65.36      |   0.0 | 99.46
Neigh   | 0.08571    | 0.08571    | 0.08571    |   0.0 |  0.13
Comm    | 0.047424   | 0.047424   | 0.047424   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.20445    | 0.20445    | 0.20445    |   0.0 |  0.31
Other   |            | 0.01681    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197094.0 ave      197094 max      197094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197094
Ave neighs/atom = 49.273500
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 = 273.051677303997, Press = 7.22528277058565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7089.9877   -7089.9877   -7234.0408   -7234.0408    278.68054    278.68054    177180.13    177180.13    317.16997    317.16997 
    8000   -7089.5447   -7089.5447   -7232.0725   -7232.0725    275.72968    275.72968    177116.79    177116.79    429.08897    429.08897 
Loop time of 64.0504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.792 hours/ns, 15.613 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.651     | 63.651     | 63.651     |   0.0 | 99.38
Neigh   | 0.073387   | 0.073387   | 0.073387   |   0.0 |  0.11
Comm    | 0.087532   | 0.087532   | 0.087532   |   0.0 |  0.14
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20223    | 0.20223    | 0.20223    |   0.0 |  0.32
Other   |            | 0.03661    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197254.0 ave      197254 max      197254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197254
Ave neighs/atom = 49.313500
Neighbor list builds = 9
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 = 273.096357225097, Press = 2.94280723384393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7089.5447   -7089.5447   -7232.0725   -7232.0725    275.72968    275.72968    177116.79    177116.79    429.08897    429.08897 
    9000   -7089.8853   -7089.8853   -7232.1571   -7232.1571    275.23435    275.23435    177337.49    177337.49    206.82277    206.82277 
Loop time of 61.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.103 hours/ns, 16.242 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.16      | 61.16      | 61.16      |   0.0 | 99.33
Neigh   | 0.091024   | 0.091024   | 0.091024   |   0.0 |  0.15
Comm    | 0.057554   | 0.057554   | 0.057554   |   0.0 |  0.09
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.33
Other   |            | 0.05693    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3818.00 ave        3818 max        3818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196302.0 ave      196302 max      196302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196302
Ave neighs/atom = 49.075500
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 = 273.381240851868, Press = 1.78135708572917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7089.8853   -7089.8853   -7232.1571   -7232.1571    275.23435    275.23435    177337.49    177337.49    206.82277    206.82277 
   10000   -7089.4647   -7089.4647   -7230.0903   -7230.0903    272.04975    272.04975    177481.46    177481.46    101.14806    101.14806 
Loop time of 63.1585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.544 hours/ns, 15.833 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.723     | 62.723     | 62.723     |   0.0 | 99.31
Neigh   | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.19
Comm    | 0.06738    | 0.06738    | 0.06738    |   0.0 |  0.11
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.1878     | 0.1878     | 0.1878     |   0.0 |  0.30
Other   |            | 0.05693    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3819.00 ave        3819 max        3819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196776.0 ave      196776 max      196776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196776
Ave neighs/atom = 49.194000
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 = 273.464536638261, Press = 0.698427122573011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7089.4647   -7089.4647   -7230.0903   -7230.0903    272.04975    272.04975    177481.46    177481.46    101.14806    101.14806 
   11000   -7085.2529   -7085.2529   -7228.3216   -7228.3216    276.77607    276.77607    177703.23    177703.23   -72.474048   -72.474048 
Loop time of 57.8876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.080 hours/ns, 17.275 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    | 57.521     | 57.521     | 57.521     |   0.0 | 99.37
Neigh   | 0.082924   | 0.082924   | 0.082924   |   0.0 |  0.14
Comm    | 0.027206   | 0.027206   | 0.027206   |   0.0 |  0.05
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.22021    | 0.22021    | 0.22021    |   0.0 |  0.38
Other   |            | 0.03667    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196456.0 ave      196456 max      196456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196456
Ave neighs/atom = 49.114000
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 = 273.516173775898, Press = 1.01563863459705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7085.2529   -7085.2529   -7228.3216   -7228.3216    276.77607    276.77607    177703.23    177703.23   -72.474048   -72.474048 
   12000   -7084.8798   -7084.8798    -7227.019    -7227.019    274.97792    274.97792    177661.14    177661.14   -11.331542   -11.331542 
Loop time of 56.7297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.758 hours/ns, 17.627 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.392     | 56.392     | 56.392     |   0.0 | 99.40
Neigh   | 0.081876   | 0.081876   | 0.081876   |   0.0 |  0.14
Comm    | 0.027165   | 0.027165   | 0.027165   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.2118     | 0.2118     | 0.2118     |   0.0 |  0.37
Other   |            | 0.01686    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196498.0 ave      196498 max      196498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196498
Ave neighs/atom = 49.124500
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 = 273.580695838407, Press = 1.17608010274831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7084.8798   -7084.8798    -7227.019    -7227.019    274.97792    274.97792    177661.14    177661.14   -11.331542   -11.331542 
   13000   -7091.1515   -7091.1515   -7233.4242   -7233.4242    275.23605    275.23605    177560.32    177560.32   -42.213673   -42.213673 
Loop time of 59.9932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.665 hours/ns, 16.669 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.582     | 59.582     | 59.582     |   0.0 | 99.31
Neigh   | 0.063021   | 0.063021   | 0.063021   |   0.0 |  0.11
Comm    | 0.028445   | 0.028445   | 0.028445   |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.28256    | 0.28256    | 0.28256    |   0.0 |  0.47
Other   |            | 0.03731    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196928.0 ave      196928 max      196928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196928
Ave neighs/atom = 49.232000
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 = 273.696586130213, Press = 1.48352806887161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7091.1515   -7091.1515   -7233.4242   -7233.4242    275.23605    275.23605    177560.32    177560.32   -42.213673   -42.213673 
   14000   -7092.3273   -7092.3273   -7231.8606   -7231.8606    269.93668    269.93668    177525.74    177525.74    1.4480711    1.4480711 
Loop time of 54.3525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.098 hours/ns, 18.398 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.07      | 54.07      | 54.07      |   0.0 | 99.48
Neigh   | 0.055262   | 0.055262   | 0.055262   |   0.0 |  0.10
Comm    | 0.047296   | 0.047296   | 0.047296   |   0.0 |  0.09
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.163      | 0.163      | 0.163      |   0.0 |  0.30
Other   |            | 0.01694    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196530.0 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 49.132500
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 = 273.60593139166, Press = 1.1387872291138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7092.3273   -7092.3273   -7231.8606   -7231.8606    269.93668    269.93668    177525.74    177525.74    1.4480711    1.4480711 
   15000   -7090.3419   -7090.3419   -7232.1941   -7232.1941     274.4227     274.4227    177506.74    177506.74    31.935726    31.935726 
Loop time of 55.6764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.466 hours/ns, 17.961 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.333     | 55.333     | 55.333     |   0.0 | 99.38
Neigh   | 0.11723    | 0.11723    | 0.11723    |   0.0 |  0.21
Comm    | 0.027652   | 0.027652   | 0.027652   |   0.0 |  0.05
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.18176    | 0.18176    | 0.18176    |   0.0 |  0.33
Other   |            | 0.017      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3821.00 ave        3821 max        3821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196706.0 ave      196706 max      196706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196706
Ave neighs/atom = 49.176500
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 = 273.481083055691, Press = 1.53986249235933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7090.3419   -7090.3419   -7232.1941   -7232.1941     274.4227     274.4227    177506.74    177506.74    31.935726    31.935726 
   16000   -7093.0852   -7093.0852   -7233.9206   -7233.9206    272.45549    272.45549    177373.02    177373.02    136.60531    136.60531 
Loop time of 70.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.636 hours/ns, 14.146 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.217     | 70.217     | 70.217     |   0.0 | 99.33
Neigh   | 0.12777    | 0.12777    | 0.12777    |   0.0 |  0.18
Comm    | 0.047627   | 0.047627   | 0.047627   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.26109    | 0.26109    | 0.26109    |   0.0 |  0.37
Other   |            | 0.03728    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196940.0 ave      196940 max      196940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196940
Ave neighs/atom = 49.235000
Neighbor list builds = 9
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 = 273.502790372855, Press = 1.50711581382775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7093.0852   -7093.0852   -7233.9206   -7233.9206    272.45549    272.45549    177373.02    177373.02    136.60531    136.60531 
   17000   -7088.2416   -7088.2416   -7229.3081   -7229.3081    272.90277    272.90277    177256.03    177256.03    346.79569    346.79569 
Loop time of 70.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.492 hours/ns, 14.251 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.774     | 69.774     | 69.774     |   0.0 | 99.43
Neigh   | 0.08565    | 0.08565    | 0.08565    |   0.0 |  0.12
Comm    | 0.047364   | 0.047364   | 0.047364   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24824    | 0.24824    | 0.24824    |   0.0 |  0.35
Other   |            | 0.01679    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196390.0 ave      196390 max      196390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196390
Ave neighs/atom = 49.097500
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 = 273.466493709553, Press = 1.11812382404059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7088.2416   -7088.2416   -7229.3081   -7229.3081    272.90277    272.90277    177256.03    177256.03    346.79569    346.79569 
   18000   -7090.1929   -7090.1929   -7230.6457   -7230.6457    271.71536    271.71536    177279.29    177279.29    308.48539    308.48539 
Loop time of 73.4238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.396 hours/ns, 13.620 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.94      | 72.94      | 72.94      |   0.0 | 99.34
Neigh   | 0.1314     | 0.1314     | 0.1314     |   0.0 |  0.18
Comm    | 0.027643   | 0.027643   | 0.027643   |   0.0 |  0.04
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.28801    | 0.28801    | 0.28801    |   0.0 |  0.39
Other   |            | 0.03696    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197074.0 ave      197074 max      197074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197074
Ave neighs/atom = 49.268500
Neighbor list builds = 9
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 = 273.509689211158, Press = 0.515881562930426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7090.1929   -7090.1929   -7230.6457   -7230.6457    271.71536    271.71536    177279.29    177279.29    308.48539    308.48539 
   19000   -7091.4788   -7091.4788   -7231.2737   -7231.2737    270.44286    270.44286    177413.57    177413.57    138.05378    138.05378 
Loop time of 70.6239 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.618 hours/ns, 14.160 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.158     | 70.158     | 70.158     |   0.0 | 99.34
Neigh   | 0.066792   | 0.066792   | 0.066792   |   0.0 |  0.09
Comm    | 0.067547   | 0.067547   | 0.067547   |   0.0 |  0.10
Output  | 4.91e-05   | 4.91e-05   | 4.91e-05   |   0.0 |  0.00
Modify  | 0.25455    | 0.25455    | 0.25455    |   0.0 |  0.36
Other   |            | 0.07692    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196508.0 ave      196508 max      196508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196508
Ave neighs/atom = 49.127000
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 = 273.417508003937, Press = 0.268467402187815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7091.4788   -7091.4788   -7231.2737   -7231.2737    270.44286    270.44286    177413.57    177413.57    138.05378    138.05378 
   20000   -7089.7506   -7089.7506   -7232.3194   -7232.3194      275.809      275.809    177558.55    177558.55    8.7852127    8.7852127 
Loop time of 67.7809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.275 ns/day, 18.828 hours/ns, 14.753 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.307     | 67.307     | 67.307     |   0.0 | 99.30
Neigh   | 0.12572    | 0.12572    | 0.12572    |   0.0 |  0.19
Comm    | 0.067599   | 0.067599   | 0.067599   |   0.0 |  0.10
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21216    | 0.21216    | 0.21216    |   0.0 |  0.31
Other   |            | 0.06833    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196652.0 ave      196652 max      196652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196652
Ave neighs/atom = 49.163000
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 = 273.507223328923, Press = 0.31553325625622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7089.7506   -7089.7506   -7232.3194   -7232.3194      275.809      275.809    177558.55    177558.55    8.7852127    8.7852127 
   21000   -7092.8065   -7092.8065   -7229.5488   -7229.5488    264.53734    264.53734    177595.48    177595.48   -14.515199   -14.515199 
Loop time of 73.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.397 hours/ns, 13.619 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.893     | 72.893     | 72.893     |   0.0 | 99.27
Neigh   | 0.097559   | 0.097559   | 0.097559   |   0.0 |  0.13
Comm    | 0.067401   | 0.067401   | 0.067401   |   0.0 |  0.09
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.33375    | 0.33375    | 0.33375    |   0.0 |  0.45
Other   |            | 0.03737    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3818.00 ave        3818 max        3818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196944.0 ave      196944 max      196944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196944
Ave neighs/atom = 49.236000
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 = 273.40620093824, Press = 0.53365494925546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7092.8065   -7092.8065   -7229.5488   -7229.5488    264.53734    264.53734    177595.48    177595.48   -14.515199   -14.515199 
   22000   -7089.9291   -7089.9291   -7231.7916   -7231.7916    274.44256    274.44256    177562.59    177562.59   -15.153417   -15.153417 
Loop time of 65.7138 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.254 hours/ns, 15.218 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.33      | 65.33      | 65.33      |   0.0 | 99.42
Neigh   | 0.07826    | 0.07826    | 0.07826    |   0.0 |  0.12
Comm    | 0.027055   | 0.027055   | 0.027055   |   0.0 |  0.04
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.24181    | 0.24181    | 0.24181    |   0.0 |  0.37
Other   |            | 0.03667    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196524.0 ave      196524 max      196524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196524
Ave neighs/atom = 49.131000
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 = 273.419324441555, Press = 0.382409173605472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7089.9291   -7089.9291   -7231.7916   -7231.7916    274.44256    274.44256    177562.59    177562.59   -15.153417   -15.153417 
   23000   -7088.7806   -7088.7806    -7231.902    -7231.902    276.87812    276.87812    177539.85    177539.85    16.227374    16.227374 
Loop time of 68.0614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.269 ns/day, 18.906 hours/ns, 14.693 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.682     | 67.682     | 67.682     |   0.0 | 99.44
Neigh   | 0.13565    | 0.13565    | 0.13565    |   0.0 |  0.20
Comm    | 0.027489   | 0.027489   | 0.027489   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.19675    | 0.19675    | 0.19675    |   0.0 |  0.29
Other   |            | 0.01933    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196592.0 ave      196592 max      196592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196592
Ave neighs/atom = 49.148000
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 = 273.434681510336, Press = 0.457233675834351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7088.7806   -7088.7806    -7231.902    -7231.902    276.87812    276.87812    177539.85    177539.85    16.227374    16.227374 
   24000   -7090.6874   -7090.6874   -7233.2423   -7233.2423    275.78207    275.78207    177519.09    177519.09    8.5036708    8.5036708 
Loop time of 65.4639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 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    | 64.956     | 64.956     | 64.956     |   0.0 | 99.22
Neigh   | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.15
Comm    | 0.068023   | 0.068023   | 0.068023   |   0.0 |  0.10
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.30214    | 0.30214    | 0.30214    |   0.0 |  0.46
Other   |            | 0.0369     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196856.0 ave      196856 max      196856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196856
Ave neighs/atom = 49.214000
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 = 273.33651439267, Press = 0.229601550838475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7090.6874   -7090.6874   -7233.2423   -7233.2423    275.78207    275.78207    177519.09    177519.09    8.5036708    8.5036708 
   25000   -7093.8098   -7093.8098   -7233.0513   -7233.0513    269.37208    269.37208    177586.77    177586.77   -66.614233   -66.614233 
Loop time of 71.4863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 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    | 71.102     | 71.102     | 71.102     |   0.0 | 99.46
Neigh   | 0.057275   | 0.057275   | 0.057275   |   0.0 |  0.08
Comm    | 0.027193   | 0.027193   | 0.027193   |   0.0 |  0.04
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.2825     | 0.2825     | 0.2825     |   0.0 |  0.40
Other   |            | 0.01686    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196728.0 ave      196728 max      196728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196728
Ave neighs/atom = 49.182000
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"
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
177575.881999474

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0