# 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 6.303511045873165*${_u_distance}
variable latticeconst_converted equal 6.303511045873165*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351104587317
Lattice spacing in x,y,z = 6.30351 6.30351 6.30351
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.0351 63.0351 63.0351)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.00137901 secs

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhoYAkL/library_VellaChen_Sn-2.meam Sn /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhoYAkL/Sn_VellaChen-2.meam Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 250465.293264076    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.293264076*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.293264076 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 14.29 | 14.29 | 14.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25474.038   -25474.038   -25756.462   -25756.462       273.15       273.15    250465.29    250465.29    1204.4105    1204.4105 
    1000   -25162.897   -25162.897   -25470.726   -25470.726    297.72034    297.72034    253230.57    253230.57   -65.351359   -65.351359 
Loop time of 18.2615 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.731 ns/day, 5.073 hours/ns, 54.760 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.885     | 17.885     | 17.885     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049978   | 0.049978   | 0.049978   |   0.0 |  0.27
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.29323    | 0.29323    | 0.29323    |   0.0 |  1.61
Other   |            | 0.03338    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -25162.897   -25162.897   -25470.726   -25470.726    297.72034    297.72034    253230.57    253230.57   -65.351359   -65.351359 
    2000   -25194.624   -25194.624   -25469.731   -25469.731    266.07353    266.07353    253267.75    253267.75   -281.67826   -281.67826 
Loop time of 18.4154 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.692 ns/day, 5.115 hours/ns, 54.302 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.059     | 18.059     | 18.059     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046332   | 0.046332   | 0.046332   |   0.0 |  0.25
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.27968    | 0.27968    | 0.27968    |   0.0 |  1.52
Other   |            | 0.03042    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144005 ave 144005 max 144005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288010 ave 288010 max 288010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288010
Ave neighs/atom = 36.0012
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -25194.624   -25194.624   -25469.731   -25469.731    266.07353    266.07353    253267.75    253267.75   -281.67826   -281.67826 
    3000   -25181.586   -25181.586   -25464.542   -25464.542    273.66488    273.66488    253249.96    253249.96   -20.626691   -20.626691 
Loop time of 17.7897 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.857 ns/day, 4.942 hours/ns, 56.212 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.438     | 17.438     | 17.438     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04483    | 0.04483    | 0.04483    |   0.0 |  0.25
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.2759     | 0.2759     | 0.2759     |   0.0 |  1.55
Other   |            | 0.03074    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143988 ave 143988 max 143988 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287976 ave 287976 max 287976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287976
Ave neighs/atom = 35.997
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25181.586   -25181.586   -25464.542   -25464.542    273.66488    273.66488    253249.96    253249.96   -20.626691   -20.626691 
    4000   -25186.935   -25186.935   -25468.572   -25468.572    272.38808    272.38808    253129.83    253129.83    125.69118    125.69118 
Loop time of 17.4729 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.945 ns/day, 4.854 hours/ns, 57.231 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.124     | 17.124     | 17.124     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044491   | 0.044491   | 0.044491   |   0.0 |  0.25
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.27414    | 0.27414    | 0.27414    |   0.0 |  1.57
Other   |            | 0.02989    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143956 ave 143956 max 143956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287912 ave 287912 max 287912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287912
Ave neighs/atom = 35.989
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) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25186.935   -25186.935   -25468.572   -25468.572    272.38808    272.38808    253129.83    253129.83    125.69118    125.69118 
    5000     -25186.2     -25186.2   -25460.136   -25460.136    264.94114    264.94114    253248.54    253248.54    -46.12138    -46.12138 
Loop time of 18.2187 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.742 ns/day, 5.061 hours/ns, 54.889 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.867     | 17.867     | 17.867     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044649   | 0.044649   | 0.044649   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27691    | 0.27691    | 0.27691    |   0.0 |  1.52
Other   |            | 0.02987    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143982 ave 143982 max 143982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287964 ave 287964 max 287964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287964
Ave neighs/atom = 35.9955
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 = 275.675653663257, Press = 32.2737612390881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -25186.2     -25186.2   -25460.136   -25460.136    264.94114    264.94114    253248.54    253248.54    -46.12138    -46.12138 
    6000    -25185.97    -25185.97   -25466.993   -25466.993    271.79506    271.79506    253194.48    253194.48    24.027106    24.027106 
Loop time of 17.1869 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.027 ns/day, 4.774 hours/ns, 58.184 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.838     | 16.838     | 16.838     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042875   | 0.042875   | 0.042875   |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.27672    | 0.27672    | 0.27672    |   0.0 |  1.61
Other   |            | 0.02948    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144106 ave 144106 max 144106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288212 ave 288212 max 288212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288212
Ave neighs/atom = 36.0265
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 = 273.150006221989, Press = 1.88929164225863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -25185.97    -25185.97   -25466.993   -25466.993    271.79506    271.79506    253194.48    253194.48    24.027106    24.027106 
    7000   -25182.164   -25182.164   -25465.271   -25465.271    273.80998    273.80998    253294.28    253294.28   -91.473374   -91.473374 
Loop time of 16.6729 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.182 ns/day, 4.631 hours/ns, 59.978 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.331     | 16.331     | 16.331     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041312   | 0.041312   | 0.041312   |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.273      | 0.273      | 0.273      |   0.0 |  1.64
Other   |            | 0.02721    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143925 ave 143925 max 143925 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287850 ave 287850 max 287850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287850
Ave neighs/atom = 35.9813
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 = 273.049553693653, Press = -0.216377801367962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25182.164   -25182.164   -25465.271   -25465.271    273.80998    273.80998    253294.28    253294.28   -91.473374   -91.473374 
    8000   -25186.593   -25186.593   -25465.845   -25465.845    270.08205    270.08205    253105.93    253105.93     156.0659     156.0659 
Loop time of 16.5611 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.217 ns/day, 4.600 hours/ns, 60.382 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.224     | 16.224     | 16.224     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039417   | 0.039417   | 0.039417   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27057    | 0.27057    | 0.27057    |   0.0 |  1.63
Other   |            | 0.02702    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143817 ave 143817 max 143817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287634 ave 287634 max 287634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287634
Ave neighs/atom = 35.9543
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 = 273.158973242952, Press = -1.02233606320188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -25186.593   -25186.593   -25465.845   -25465.845    270.08205    270.08205    253105.93    253105.93     156.0659     156.0659 
    9000   -25185.927   -25185.927   -25466.578   -25466.578    271.43564    271.43564    252870.18    252870.18    530.57479    530.57479 
Loop time of 15.8977 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.435 ns/day, 4.416 hours/ns, 62.902 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.569     | 15.569     | 15.569     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03748    | 0.03748    | 0.03748    |   0.0 |  0.24
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26521    | 0.26521    | 0.26521    |   0.0 |  1.67
Other   |            | 0.0262     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144214 ave 144214 max 144214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288428 ave 288428 max 288428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288428
Ave neighs/atom = 36.0535
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 = 273.298574252598, Press = 3.69743096031403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -25185.927   -25185.927   -25466.578   -25466.578    271.43564    271.43564    252870.18    252870.18    530.57479    530.57479 
   10000   -25181.931   -25181.931   -25466.749   -25466.749    275.46508    275.46508    253246.12    253246.12   -34.136188   -34.136188 
Loop time of 15.9444 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.419 ns/day, 4.429 hours/ns, 62.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.613     | 15.613     | 15.613     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038268   | 0.038268   | 0.038268   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26669    | 0.26669    | 0.26669    |   0.0 |  1.67
Other   |            | 0.02611    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144389 ave 144389 max 144389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288778 ave 288778 max 288778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288778
Ave neighs/atom = 36.0973
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 = 273.213612604782, Press = 3.12529996696515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -25181.931   -25181.931   -25466.749   -25466.749    275.46508    275.46508    253246.12    253246.12   -34.136188   -34.136188 
   11000   -25185.211   -25185.211   -25464.714   -25464.714    270.32506    270.32506    253315.19    253315.19   -191.33818   -191.33818 
Loop time of 15.9976 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.401 ns/day, 4.444 hours/ns, 62.509 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.669     | 15.669     | 15.669     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037694   | 0.037694   | 0.037694   |   0.0 |  0.24
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.26494    | 0.26494    | 0.26494    |   0.0 |  1.66
Other   |            | 0.0263     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143784 ave 143784 max 143784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287568 ave 287568 max 287568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287568
Ave neighs/atom = 35.946
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 = 273.136051681534, Press = 0.987872173941235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -25185.211   -25185.211   -25464.714   -25464.714    270.32506    270.32506    253315.19    253315.19   -191.33818   -191.33818 
   12000   -25188.077   -25188.077   -25468.394   -25468.394    271.11246    271.11246    253262.37    253262.37   -106.73711   -106.73711 
Loop time of 15.9012 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.434 ns/day, 4.417 hours/ns, 62.888 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.573     | 15.573     | 15.573     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037942   | 0.037942   | 0.037942   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26391    | 0.26391    | 0.26391    |   0.0 |  1.66
Other   |            | 0.02581    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143793 ave 143793 max 143793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287586 ave 287586 max 287586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287586
Ave neighs/atom = 35.9483
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 = 273.177025924756, Press = -0.256362963094058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -25188.077   -25188.077   -25468.394   -25468.394    271.11246    271.11246    253262.37    253262.37   -106.73711   -106.73711 
   13000   -25184.386   -25184.386   -25464.842   -25464.842    271.24637    271.24637    253106.44    253106.44    224.66537    224.66537 
Loop time of 16.1465 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.351 ns/day, 4.485 hours/ns, 61.933 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.818     | 15.818     | 15.818     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037176   | 0.037176   | 0.037176   |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26567    | 0.26567    | 0.26567    |   0.0 |  1.65
Other   |            | 0.02583    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143715 ave 143715 max 143715 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287430 ave 287430 max 287430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287430
Ave neighs/atom = 35.9288
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 = 273.226794391778, Press = -0.494407477118049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -25184.386   -25184.386   -25464.842   -25464.842    271.24637    271.24637    253106.44    253106.44    224.66537    224.66537 
   14000   -25187.122   -25187.122   -25467.014   -25467.014    270.70201    270.70201    252752.81    252752.81    702.42968    702.42968 
Loop time of 16.0384 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.387 ns/day, 4.455 hours/ns, 62.350 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.708     | 15.708     | 15.708     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038068   | 0.038068   | 0.038068   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26648    | 0.26648    | 0.26648    |   0.0 |  1.66
Other   |            | 0.02597    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143988 ave 143988 max 143988 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287976 ave 287976 max 287976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287976
Ave neighs/atom = 35.997
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 = 273.324079991575, Press = 1.08415536500678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -25187.122   -25187.122   -25467.014   -25467.014    270.70201    270.70201    252752.81    252752.81    702.42968    702.42968 
   15000   -25188.177   -25188.177    -25459.35    -25459.35    262.26802    262.26802    253167.65    253167.65    53.147032    53.147032 
Loop time of 15.8531 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.450 ns/day, 4.404 hours/ns, 63.079 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.526     | 15.526     | 15.526     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038279   | 0.038279   | 0.038279   |   0.0 |  0.24
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.26263    | 0.26263    | 0.26263    |   0.0 |  1.66
Other   |            | 0.02611    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144405 ave 144405 max 144405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288810 ave 288810 max 288810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288810
Ave neighs/atom = 36.1013
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 = 273.324683637971, Press = 1.93711202616143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -25188.177   -25188.177    -25459.35    -25459.35    262.26802    262.26802    253167.65    253167.65    53.147032    53.147032 
   16000   -25188.757   -25188.757   -25473.627   -25473.627    275.51517    275.51517    253399.39    253399.39   -386.29097   -386.29097 
Loop time of 16.6687 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.183 ns/day, 4.630 hours/ns, 59.993 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.331     | 16.331     | 16.331     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039917   | 0.039917   | 0.039917   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27043    | 0.27043    | 0.27043    |   0.0 |  1.62
Other   |            | 0.02695    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144250 ave 144250 max 144250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288500 ave 288500 max 288500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288500
Ave neighs/atom = 36.0625
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
253202.282069973

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0