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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.099393233656884*${_u_distance}
variable latticeconst_converted equal 5.099393233656884*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.09939323365688
Lattice spacing in x,y,z = 5.09939 5.09939 5.09939
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.9939 50.9939 50.9939)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000281096 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' K
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 132603.659654953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 132603.659654953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 132603.659654953 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 9.8702
  ghost atom cutoff = 9.8702
  binsize = 4.9351, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1799.7226   -1799.7226     -1875.47     -1875.47       293.15       293.15    132603.66    132603.66    610.14282    610.14282 
    1000   -1713.6396   -1713.6396   -1792.7963   -1792.7963    306.34481    306.34481    135024.37    135024.37    419.68303    419.68303 
Loop time of 7.84928 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.007 ns/day, 2.180 hours/ns, 127.400 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4442     | 7.4442     | 7.4442     |   0.0 | 94.84
Neigh   | 0.035666   | 0.035666   | 0.035666   |   0.0 |  0.45
Comm    | 0.058982   | 0.058982   | 0.058982   |   0.0 |  0.75
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.26075    | 0.26075    | 0.26075    |   0.0 |  3.32
Other   |            | 0.04968    |            |       |  0.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58344 ave 58344 max 58344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58344
Ave neighs/atom = 29.172
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1713.6396   -1713.6396   -1792.7963   -1792.7963    306.34481    306.34481    135024.37    135024.37    419.68303    419.68303 
    2000   -1722.7684   -1722.7684   -1798.9351   -1798.9351    294.77274    294.77274    135146.41    135146.41    80.975362    80.975362 
Loop time of 7.91852 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.911 ns/day, 2.200 hours/ns, 126.286 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6087     | 7.6087     | 7.6087     |   0.0 | 96.09
Neigh   | 0.060127   | 0.060127   | 0.060127   |   0.0 |  0.76
Comm    | 0.059116   | 0.059116   | 0.059116   |   0.0 |  0.75
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18073    | 0.18073    | 0.18073    |   0.0 |  2.28
Other   |            | 0.009782   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58286 ave 58286 max 58286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58286
Ave neighs/atom = 29.143
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1722.7684   -1722.7684   -1798.9351   -1798.9351    294.77274    294.77274    135146.41    135146.41    80.975362    80.975362 
    3000   -1716.2085   -1716.2085   -1792.8425   -1792.8425    296.58157    296.58157    135353.77    135353.77    42.749312    42.749312 
Loop time of 7.6455 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.301 ns/day, 2.124 hours/ns, 130.796 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3173     | 7.3173     | 7.3173     |   0.0 | 95.71
Neigh   | 0.058163   | 0.058163   | 0.058163   |   0.0 |  0.76
Comm    | 0.01903    | 0.01903    | 0.01903    |   0.0 |  0.25
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.20111    | 0.20111    | 0.20111    |   0.0 |  2.63
Other   |            | 0.04983    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58331 ave 58331 max 58331 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58331
Ave neighs/atom = 29.1655
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1716.2085   -1716.2085   -1792.8425   -1792.8425    296.58157    296.58157    135353.77    135353.77    42.749312    42.749312 
    4000   -1725.1122   -1725.1122   -1795.8684   -1795.8684    273.83344    273.83344    135191.11    135191.11    59.384301    59.384301 
Loop time of 7.69748 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.224 ns/day, 2.138 hours/ns, 129.913 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4289     | 7.4289     | 7.4289     |   0.0 | 96.51
Neigh   | 0.057849   | 0.057849   | 0.057849   |   0.0 |  0.75
Comm    | 0.019148   | 0.019148   | 0.019148   |   0.0 |  0.25
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1416     | 0.1416     | 0.1416     |   0.0 |  1.84
Other   |            | 0.04995    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2950 ave 2950 max 2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58244 ave 58244 max 58244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58244
Ave neighs/atom = 29.122
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) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1725.1122   -1725.1122   -1795.8684   -1795.8684    273.83344    273.83344    135191.11    135191.11    59.384301    59.384301 
    5000   -1717.9691   -1717.9691    -1793.791    -1793.791    293.43838    293.43838    135354.36    135354.36    8.0018361    8.0018361 
Loop time of 7.4545 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.590 ns/day, 2.071 hours/ns, 134.147 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2059     | 7.2059     | 7.2059     |   0.0 | 96.67
Neigh   | 0.01823    | 0.01823    | 0.01823    |   0.0 |  0.24
Comm    | 0.038983   | 0.038983   | 0.038983   |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18135    | 0.18135    | 0.18135    |   0.0 |  2.43
Other   |            | 0.009961   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58346 ave 58346 max 58346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58346
Ave neighs/atom = 29.173
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 = 288.49195167487, Press = -72.4799379231299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1717.9691   -1717.9691    -1793.791    -1793.791    293.43838    293.43838    135354.36    135354.36    8.0018361    8.0018361 
    6000   -1722.0932   -1722.0932   -1796.6029   -1796.6029    288.36014    288.36014    135161.62    135161.62    110.53445    110.53445 
Loop time of 7.92845 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.897 ns/day, 2.202 hours/ns, 126.128 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5686     | 7.5686     | 7.5686     |   0.0 | 95.46
Neigh   | 0.056709   | 0.056709   | 0.056709   |   0.0 |  0.72
Comm    | 0.059104   | 0.059104   | 0.059104   |   0.0 |  0.75
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18432    | 0.18432    | 0.18432    |   0.0 |  2.32
Other   |            | 0.05972    |            |       |  0.75

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2959 ave 2959 max 2959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58318 ave 58318 max 58318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58318
Ave neighs/atom = 29.159
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 = 293.289805422013, Press = -11.1513615493493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1722.0932   -1722.0932   -1796.6029   -1796.6029    288.36014    288.36014    135161.62    135161.62    110.53445    110.53445 
    7000   -1723.4997   -1723.4997   -1796.1467   -1796.1467    281.15143    281.15143    134891.08    134891.08     380.1732     380.1732 
Loop time of 8.03324 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.755 ns/day, 2.231 hours/ns, 124.483 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7218     | 7.7218     | 7.7218     |   0.0 | 96.12
Neigh   | 0.058422   | 0.058422   | 0.058422   |   0.0 |  0.73
Comm    | 0.039184   | 0.039184   | 0.039184   |   0.0 |  0.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20398    | 0.20398    | 0.20398    |   0.0 |  2.54
Other   |            | 0.009797   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58332 ave 58332 max 58332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58332
Ave neighs/atom = 29.166
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 = 292.224312340654, Press = -2.98090393803169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1723.4997   -1723.4997   -1796.1467   -1796.1467    281.15143    281.15143    134891.08    134891.08     380.1732     380.1732 
    8000   -1720.8274   -1720.8274   -1797.0561   -1797.0561    295.01318    295.01318    134894.35    134894.35    380.09301    380.09301 
Loop time of 8.17095 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.574 ns/day, 2.270 hours/ns, 122.385 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8587     | 7.8587     | 7.8587     |   0.0 | 96.18
Neigh   | 0.099418   | 0.099418   | 0.099418   |   0.0 |  1.22
Comm    | 0.059162   | 0.059162   | 0.059162   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12356    | 0.12356    | 0.12356    |   0.0 |  1.51
Other   |            | 0.03006    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58329 ave 58329 max 58329 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58329
Ave neighs/atom = 29.1645
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 = 292.990567436864, Press = 0.249943467486508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1720.8274   -1720.8274   -1797.0561   -1797.0561    295.01318    295.01318    134894.35    134894.35    380.09301    380.09301 
    9000   -1718.1921   -1718.1921   -1795.1501   -1795.1501    297.83536    297.83536    135172.89    135172.89    164.71615    164.71615 
Loop time of 7.95128 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.866 ns/day, 2.209 hours/ns, 125.766 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6283     | 7.6283     | 7.6283     |   0.0 | 95.94
Neigh   | 0.059885   | 0.059885   | 0.059885   |   0.0 |  0.75
Comm    | 0.019038   | 0.019038   | 0.019038   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21432    | 0.21432    | 0.21432    |   0.0 |  2.70
Other   |            | 0.02974    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2958 ave 2958 max 2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58300 ave 58300 max 58300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58300
Ave neighs/atom = 29.15
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 = 293.35693198913, Press = 1.56426551286103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1718.1921   -1718.1921   -1795.1501   -1795.1501    297.83536    297.83536    135172.89    135172.89    164.71615    164.71615 
   10000    -1719.926    -1719.926   -1798.1321   -1798.1321    302.66579    302.66579    135220.16    135220.16    33.373761    33.373761 
Loop time of 7.98304 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.823 ns/day, 2.218 hours/ns, 125.266 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6707     | 7.6707     | 7.6707     |   0.0 | 96.09
Neigh   | 0.059471   | 0.059471   | 0.059471   |   0.0 |  0.74
Comm    | 0.039037   | 0.039037   | 0.039037   |   0.0 |  0.49
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20404    | 0.20404    | 0.20404    |   0.0 |  2.56
Other   |            | 0.009798   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58332 ave 58332 max 58332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58332
Ave neighs/atom = 29.166
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 = 293.361931064968, Press = 0.0916720935146488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -1719.926    -1719.926   -1798.1321   -1798.1321    302.66579    302.66579    135220.16    135220.16    33.373761    33.373761 
   11000   -1721.9555   -1721.9555   -1797.5738   -1797.5738    292.65073    292.65073    135246.89    135246.89    2.6206221    2.6206221 
Loop time of 7.87818 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.967 ns/day, 2.188 hours/ns, 126.933 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5442     | 7.5442     | 7.5442     |   0.0 | 95.76
Neigh   | 0.079993   | 0.079993   | 0.079993   |   0.0 |  1.02
Comm    | 0.058974   | 0.058974   | 0.058974   |   0.0 |  0.75
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.16525    | 0.16525    | 0.16525    |   0.0 |  2.10
Other   |            | 0.02974    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2953 ave 2953 max 2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58344 ave 58344 max 58344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58344
Ave neighs/atom = 29.172
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 = 293.162893716542, Press = 0.648878258591373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1721.9555   -1721.9555   -1797.5738   -1797.5738    292.65073    292.65073    135246.89    135246.89    2.6206221    2.6206221 
   12000   -1720.2469   -1720.2469   -1797.1304   -1797.1304    297.54688    297.54688    135424.81    135424.81   -145.90994   -145.90994 
Loop time of 7.70819 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.209 ns/day, 2.141 hours/ns, 129.732 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4287     | 7.4287     | 7.4287     |   0.0 | 96.37
Neigh   | 0.037558   | 0.037558   | 0.037558   |   0.0 |  0.49
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19338    | 0.19338    | 0.19338    |   0.0 |  2.51
Other   |            | 0.009684   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2947 ave 2947 max 2947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58300 ave 58300 max 58300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58300
Ave neighs/atom = 29.15
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"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
135285.489521934

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0