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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00103903 secs

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

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


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 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 = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7273.508    -7273.508   -7425.0405   -7425.0405       293.15       293.15    171873.93    171873.93    941.70514    941.70514 
    1000   -7107.3014   -7107.3014   -7260.7954   -7260.7954    296.94456    296.94456    175784.56    175784.56   -270.50842   -270.50842 
Loop time of 181.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.421 hours/ns, 5.509 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.63     | 179.63     | 179.63     |   0.0 | 98.96
Neigh   | 1.1848     | 1.1848     | 1.1848     |   0.0 |  0.65
Comm    | 0.2248     | 0.2248     | 0.2248     |   0.0 |  0.12
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.43079    | 0.43079    | 0.43079    |   0.0 |  0.24
Other   |            | 0.05082    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54582e+06 ave 2.54582e+06 max 2.54582e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545822
Ave neighs/atom = 636.456
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7107.3014   -7107.3014   -7260.7954   -7260.7954    296.94456    296.94456    175784.56    175784.56   -270.50842   -270.50842 
    2000   -7126.7011   -7126.7011   -7273.4956   -7273.4956    283.98396    283.98396    175202.29    175202.29    10.893955    10.893955 
Loop time of 181.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.282 hours/ns, 5.524 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.59     | 178.59     | 178.59     |   0.0 | 98.66
Neigh   | 1.5577     | 1.5577     | 1.5577     |   0.0 |  0.86
Comm    | 0.30633    | 0.30633    | 0.30633    |   0.0 |  0.17
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.50781    | 0.50781    | 0.50781    |   0.0 |  0.28
Other   |            | 0.05523    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55591e+06 ave 2.55591e+06 max 2.55591e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555908
Ave neighs/atom = 638.977
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7126.7011   -7126.7011   -7273.4956   -7273.4956    283.98396    283.98396    175202.29    175202.29    10.893955    10.893955 
    3000   -7109.9528   -7109.9528   -7264.8819   -7264.8819    299.72095    299.72095     175382.8     175382.8    38.903637    38.903637 
Loop time of 168.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.512 ns/day, 46.841 hours/ns, 5.930 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.56     | 166.56     | 166.56     |   0.0 | 98.77
Neigh   | 1.3987     | 1.3987     | 1.3987     |   0.0 |  0.83
Comm    | 0.20978    | 0.20978    | 0.20978    |   0.0 |  0.12
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.38379    | 0.38379    | 0.38379    |   0.0 |  0.23
Other   |            | 0.08035    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55117e+06 ave 2.55117e+06 max 2.55117e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551166
Ave neighs/atom = 637.792
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7109.9528   -7109.9528   -7264.8819   -7264.8819    299.72095    299.72095     175382.8     175382.8    38.903637    38.903637 
    4000   -7121.4946   -7121.4946   -7271.9258   -7271.9258    291.01949    291.01949    175285.99    175285.99   -13.775231   -13.775231 
Loop time of 194.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.112 hours/ns, 5.133 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.43     | 192.43     | 192.43     |   0.0 | 98.78
Neigh   | 1.5205     | 1.5205     | 1.5205     |   0.0 |  0.78
Comm    | 0.21744    | 0.21744    | 0.21744    |   0.0 |  0.11
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.60582    | 0.60582    | 0.60582    |   0.0 |  0.31
Other   |            | 0.03109    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55377e+06 ave 2.55377e+06 max 2.55377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553774
Ave neighs/atom = 638.443
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7121.4946   -7121.4946   -7271.9258   -7271.9258    291.01949    291.01949    175285.99    175285.99   -13.775231   -13.775231 
    5000   -7116.4652   -7116.4652   -7264.6158   -7264.6158    286.60726    286.60726    175306.73    175306.73    56.968791    56.968791 
Loop time of 182.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.731 hours/ns, 5.475 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.02     | 180.02     | 180.02     |   0.0 | 98.57
Neigh   | 1.7851     | 1.7851     | 1.7851     |   0.0 |  0.98
Comm    | 0.2809     | 0.2809     | 0.2809     |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.44243    | 0.44243    | 0.44243    |   0.0 |  0.24
Other   |            | 0.1053     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55362e+06 ave 2.55362e+06 max 2.55362e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553616
Ave neighs/atom = 638.404
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 = 291.163697327826, Press = 23.4191890750186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7116.4652   -7116.4652   -7264.6158   -7264.6158    286.60726    286.60726    175306.73    175306.73    56.968791    56.968791 
    6000   -7117.6332   -7117.6332   -7267.6153   -7267.6153    290.15055    290.15055    175325.81    175325.81     10.25441     10.25441 
Loop time of 194.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.948 hours/ns, 5.149 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.59     | 191.59     | 191.59     |   0.0 | 98.65
Neigh   | 1.5972     | 1.5972     | 1.5972     |   0.0 |  0.82
Comm    | 0.35063    | 0.35063    | 0.35063    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.55798    | 0.55798    | 0.55798    |   0.0 |  0.29
Other   |            | 0.1122     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55153e+06 ave 2.55153e+06 max 2.55153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551526
Ave neighs/atom = 637.881
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 = 293.835015319839, Press = -3.34788624666192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7117.6332   -7117.6332   -7267.6153   -7267.6153    290.15055    290.15055    175325.81    175325.81     10.25441     10.25441 
    7000   -7115.3477   -7115.3477   -7267.2768   -7267.2768    293.91722    293.91722    175409.31    175409.31   -54.599928   -54.599928 
Loop time of 197.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.909 hours/ns, 5.059 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    | 195.16     | 195.16     | 195.16     |   0.0 | 98.73
Neigh   | 1.768      | 1.768      | 1.768      |   0.0 |  0.89
Comm    | 0.20785    | 0.20785    | 0.20785    |   0.0 |  0.11
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.50645    | 0.50645    | 0.50645    |   0.0 |  0.26
Other   |            | 0.03065    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55297e+06 ave 2.55297e+06 max 2.55297e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552972
Ave neighs/atom = 638.243
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 = 293.110940489994, Press = 1.54014867663818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7115.3477   -7115.3477   -7267.2768   -7267.2768    293.91722    293.91722    175409.31    175409.31   -54.599928   -54.599928 
    8000   -7116.8144   -7116.8144   -7270.0153   -7270.0153    296.37738    296.37738    175117.04    175117.04     186.0013     186.0013 
Loop time of 188.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.226 hours/ns, 5.319 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.22     | 185.22     | 185.22     |   0.0 | 98.51
Neigh   | 1.8106     | 1.8106     | 1.8106     |   0.0 |  0.96
Comm    | 0.39051    | 0.39051    | 0.39051    |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.48127    | 0.48127    | 0.48127    |   0.0 |  0.26
Other   |            | 0.1146     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55347e+06 ave 2.55347e+06 max 2.55347e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553468
Ave neighs/atom = 638.367
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 = 293.624376027516, Press = 0.125080853585597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7116.8144   -7116.8144   -7270.0153   -7270.0153    296.37738    296.37738    175117.04    175117.04     186.0013     186.0013 
    9000    -7118.157    -7118.157   -7268.0762   -7268.0762    290.02899    290.02899    175551.47    175551.47   -205.32235   -205.32235 
Loop time of 173.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.294 hours/ns, 5.752 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.53     | 171.53     | 171.53     |   0.0 | 98.66
Neigh   | 1.5683     | 1.5683     | 1.5683     |   0.0 |  0.90
Comm    | 0.23578    | 0.23578    | 0.23578    |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46094    | 0.46094    | 0.46094    |   0.0 |  0.27
Other   |            | 0.06901    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54914e+06 ave 2.54914e+06 max 2.54914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549144
Ave neighs/atom = 637.286
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 = 293.652117814656, Press = -3.05714627596203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7118.157    -7118.157   -7268.0762   -7268.0762    290.02899    290.02899    175551.47    175551.47   -205.32235   -205.32235 
   10000   -7120.9575   -7120.9575   -7273.0368   -7273.0368    294.20769    294.20769    175353.73    175353.73   -92.478855   -92.478855 
Loop time of 178.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.557 hours/ns, 5.605 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176        | 176        | 176        |   0.0 | 98.65
Neigh   | 1.5834     | 1.5834     | 1.5834     |   0.0 |  0.89
Comm    | 0.27006    | 0.27006    | 0.27006    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.47361    | 0.47361    | 0.47361    |   0.0 |  0.27
Other   |            | 0.08231    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55355e+06 ave 2.55355e+06 max 2.55355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553552
Ave neighs/atom = 638.388
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 = 293.520864876766, Press = 2.67793120496447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7120.9575   -7120.9575   -7273.0368   -7273.0368    294.20769    294.20769    175353.73    175353.73   -92.478855   -92.478855 
   11000   -7114.7673   -7114.7673   -7265.2331   -7265.2331    291.08625    291.08625    175133.01    175133.01    238.22197    238.22197 
Loop time of 170.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.426 hours/ns, 5.857 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.38     | 168.38     | 168.38     |   0.0 | 98.62
Neigh   | 1.5474     | 1.5474     | 1.5474     |   0.0 |  0.91
Comm    | 0.21816    | 0.21816    | 0.21816    |   0.0 |  0.13
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.48406    | 0.48406    | 0.48406    |   0.0 |  0.28
Other   |            | 0.1079     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55476e+06 ave 2.55476e+06 max 2.55476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554760
Ave neighs/atom = 638.69
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 = 293.140422932166, Press = -0.596526525831009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7114.7673   -7114.7673   -7265.2331   -7265.2331    291.08625    291.08625    175133.01    175133.01    238.22197    238.22197 
   12000   -7113.4471   -7113.4471   -7264.7918   -7264.7918    292.78654    292.78654    175479.09    175479.09   -73.230998   -73.230998 
Loop time of 167.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.515 ns/day, 46.625 hours/ns, 5.958 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.77     | 165.77     | 165.77     |   0.0 | 98.76
Neigh   | 1.4193     | 1.4193     | 1.4193     |   0.0 |  0.85
Comm    | 0.20019    | 0.20019    | 0.20019    |   0.0 |  0.12
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.38729    | 0.38729    | 0.38729    |   0.0 |  0.23
Other   |            | 0.06912    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5522e+06 ave 2.5522e+06 max 2.5522e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552202
Ave neighs/atom = 638.051
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 = 293.117241210143, Press = -0.397505907162815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7113.4471   -7113.4471   -7264.7918   -7264.7918    292.78654    292.78654    175479.09    175479.09   -73.230998   -73.230998 
   13000   -7118.9972   -7118.9972   -7269.5453   -7269.5453    291.24543    291.24543    175268.08    175268.08    32.662575    32.662575 
Loop time of 163.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.546 hours/ns, 6.099 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.74     | 161.74     | 161.74     |   0.0 | 98.64
Neigh   | 1.4801     | 1.4801     | 1.4801     |   0.0 |  0.90
Comm    | 0.27963    | 0.27963    | 0.27963    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.41352    | 0.41352    | 0.41352    |   0.0 |  0.25
Other   |            | 0.05673    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55484e+06 ave 2.55484e+06 max 2.55484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554836
Ave neighs/atom = 638.709
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 = 293.179787529995, Press = 0.390756686548074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7118.9972   -7118.9972   -7269.5453   -7269.5453    291.24543    291.24543    175268.08    175268.08    32.662575    32.662575 
   14000   -7116.7659   -7116.7659   -7265.1269   -7265.1269    287.01438    287.01438    175304.07    175304.07     54.24156     54.24156 
Loop time of 165.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.081 hours/ns, 6.028 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.82     | 163.82     | 163.82     |   0.0 | 98.75
Neigh   | 1.2918     | 1.2918     | 1.2918     |   0.0 |  0.78
Comm    | 0.28743    | 0.28743    | 0.28743    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46451    | 0.46451    | 0.46451    |   0.0 |  0.28
Other   |            | 0.0314     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55178e+06 ave 2.55178e+06 max 2.55178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551784
Ave neighs/atom = 637.946
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 = 293.152941753944, Press = -0.357857994878412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7116.7659   -7116.7659   -7265.1269   -7265.1269    287.01438    287.01438    175304.07    175304.07     54.24156     54.24156 
   15000   -7117.9046   -7117.9046   -7267.3174   -7267.3174    289.04926    289.04926    175577.72    175577.72    -218.2945    -218.2945 
Loop time of 170.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.324 hours/ns, 5.870 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.22     | 168.22     | 168.22     |   0.0 | 98.74
Neigh   | 1.4009     | 1.4009     | 1.4009     |   0.0 |  0.82
Comm    | 0.21422    | 0.21422    | 0.21422    |   0.0 |  0.13
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.43113    | 0.43113    | 0.43113    |   0.0 |  0.25
Other   |            | 0.1017     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54995e+06 ave 2.54995e+06 max 2.54995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549950
Ave neighs/atom = 637.487
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
175329.932412716

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0