# 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 = 0.000979185 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 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 = 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   -7283.8462   -7283.8462   -7425.0405   -7425.0405       273.15       273.15    171873.93    171873.93     877.4578     877.4578 
    1000   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
Loop time of 196.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.612 hours/ns, 5.086 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.76     | 194.76     | 194.76     |   0.0 | 99.07
Neigh   | 0.80618    | 0.80618    | 0.80618    |   0.0 |  0.41
Comm    | 0.33361    | 0.33361    | 0.33361    |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.6464     | 0.6464     | 0.6464     |   0.0 |  0.33
Other   |            | 0.05167    |            |       |  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:  2.55338e+06 ave 2.55338e+06 max 2.55338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553378
Ave neighs/atom = 638.345
Neighbor list builds = 3
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   -7129.2108   -7129.2108   -7272.5871   -7272.5871    277.37116    277.37116    175221.27    175221.27    8.8810642    8.8810642 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
Loop time of 217.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.397 ns/day, 60.479 hours/ns, 4.593 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.36     | 215.36     | 215.36     |   0.0 | 98.91
Neigh   | 1.559      | 1.559      | 1.559      |   0.0 |  0.72
Comm    | 0.28052    | 0.28052    | 0.28052    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.46725    | 0.46725    | 0.46725    |   0.0 |  0.21
Other   |            | 0.05693    |            |       |  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:  2.55532e+06 ave 2.55532e+06 max 2.55532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555324
Ave neighs/atom = 638.831
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 
    2000   -7147.2828   -7147.2828   -7284.4818   -7284.4818    265.42068    265.42068    175118.43    175118.43     -134.597     -134.597 
    3000   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
Loop time of 205.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.118 hours/ns, 4.863 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.78     | 203.78     | 203.78     |   0.0 | 99.10
Neigh   | 1.0382     | 1.0382     | 1.0382     |   0.0 |  0.50
Comm    | 0.31694    | 0.31694    | 0.31694    |   0.0 |  0.15
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.44163    | 0.44163    | 0.44163    |   0.0 |  0.21
Other   |            | 0.04426    |            |       |  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:  2.55826e+06 ave 2.55826e+06 max 2.55826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558258
Ave neighs/atom = 639.564
Neighbor list builds = 5
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   -7132.1606   -7132.1606   -7276.0072   -7276.0072    278.28098    278.28098    175239.63    175239.63   -64.275695   -64.275695 
    4000   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
Loop time of 193.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.731 hours/ns, 5.170 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.07     | 191.07     | 191.07     |   0.0 | 98.78
Neigh   | 1.555      | 1.555      | 1.555      |   0.0 |  0.80
Comm    | 0.28116    | 0.28116    | 0.28116    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.49704    | 0.49704    | 0.49704    |   0.0 |  0.26
Other   |            | 0.03057    |            |       |  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:  2.55706e+06 ave 2.55706e+06 max 2.55706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557058
Ave neighs/atom = 639.264
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   -7142.5343   -7142.5343   -7282.1503   -7282.1503    270.09664    270.09664    174917.71    174917.71    111.09203    111.09203 
    5000   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
Loop time of 176.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.108 hours/ns, 5.656 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.12     | 174.12     | 174.12     |   0.0 | 98.49
Neigh   | 1.8242     | 1.8242     | 1.8242     |   0.0 |  1.03
Comm    | 0.26764    | 0.26764    | 0.26764    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.52025    | 0.52025    | 0.52025    |   0.0 |  0.29
Other   |            | 0.05368    |            |       |  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:  2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555666
Ave neighs/atom = 638.917
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 = 270.044656519875, Press = 4.90364977748554
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   -7137.0084   -7137.0084    -7277.252    -7277.252    271.31078    271.31078     174898.6     174898.6    196.59978    196.59978 
    6000   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
Loop time of 204.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.733 hours/ns, 4.896 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.4      | 201.4      | 201.4      |   0.0 | 98.61
Neigh   | 1.995      | 1.995      | 1.995      |   0.0 |  0.98
Comm    | 0.25463    | 0.25463    | 0.25463    |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49479    | 0.49479    | 0.49479    |   0.0 |  0.24
Other   |            | 0.09522    |            |       |  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:  2.55516e+06 ave 2.55516e+06 max 2.55516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555162
Ave neighs/atom = 638.79
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.684410650362, Press = -10.6149444358787
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   -7139.7844   -7139.7844   -7278.1101   -7278.1101    267.60046    267.60046    175175.55    175175.55   -80.745196   -80.745196 
    7000   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
Loop time of 185.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.403 hours/ns, 5.404 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.71     | 182.71     | 182.71     |   0.0 | 98.74
Neigh   | 1.4934     | 1.4934     | 1.4934     |   0.0 |  0.81
Comm    | 0.32506    | 0.32506    | 0.32506    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43443    | 0.43443    | 0.43443    |   0.0 |  0.23
Other   |            | 0.08533    |            |       |  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:  2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552018
Ave neighs/atom = 638.005
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.124305760637, Press = 2.66534296496294
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   -7136.2627   -7136.2627   -7277.1221   -7277.1221    272.50211    272.50211    175521.61    175521.61   -378.29664   -378.29664 
    8000   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
Loop time of 180.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.160 hours/ns, 5.538 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.85     | 177.85     | 177.85     |   0.0 | 98.49
Neigh   | 1.8042     | 1.8042     | 1.8042     |   0.0 |  1.00
Comm    | 0.27517    | 0.27517    | 0.27517    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55539    | 0.55539    | 0.55539    |   0.0 |  0.31
Other   |            | 0.08722    |            |       |  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:  2.56006e+06 ave 2.56006e+06 max 2.56006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560064
Ave neighs/atom = 640.016
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.461885655987, Press = 4.82914952624298
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   -7138.8403   -7138.8403   -7280.0253   -7280.0253    273.13183    273.13183    175072.04    175072.04    3.6780103    3.6780103 
    9000     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
Loop time of 193.857 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.446 ns/day, 53.849 hours/ns, 5.158 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.26     | 191.26     | 191.26     |   0.0 | 98.66
Neigh   | 1.6509     | 1.6509     | 1.6509     |   0.0 |  0.85
Comm    | 0.31381    | 0.31381    | 0.31381    |   0.0 |  0.16
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56098    | 0.56098    | 0.56098    |   0.0 |  0.29
Other   |            | 0.07332    |            |       |  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:  2.55496e+06 ave 2.55496e+06 max 2.55496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554964
Ave neighs/atom = 638.741
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 = 273.347111733345, Press = 1.02322895979253
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     -7137.93     -7137.93   -7278.3405   -7278.3405    271.63373    271.63373    174901.54    174901.54    183.35257    183.35257 
   10000   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
Loop time of 173.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.277 hours/ns, 5.754 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.6      | 171.6      | 171.6      |   0.0 | 98.74
Neigh   | 1.2559     | 1.2559     | 1.2559     |   0.0 |  0.72
Comm    | 0.25841    | 0.25841    | 0.25841    |   0.0 |  0.15
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.59487    | 0.59487    | 0.59487    |   0.0 |  0.34
Other   |            | 0.08807    |            |       |  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:  2.5549e+06 ave 2.5549e+06 max 2.5549e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554898
Ave neighs/atom = 638.725
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.258662111807, Press = -0.386106186072265
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   -7139.0405   -7139.0405   -7281.1452   -7281.1452    274.91125    274.91125    175049.99    175049.99    8.3187899    8.3187899 
   11000   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
Loop time of 175.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.723 hours/ns, 5.701 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.1      | 173.1      | 173.1      |   0.0 | 98.69
Neigh   | 1.405      | 1.405      | 1.405      |   0.0 |  0.80
Comm    | 0.24454    | 0.24454    | 0.24454    |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51955    | 0.51955    | 0.51955    |   0.0 |  0.30
Other   |            | 0.1323     |            |       |  0.08

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:  2.55406e+06 ave 2.55406e+06 max 2.55406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554056
Ave neighs/atom = 638.514
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.301969782801, Press = 0.527067873152675
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   -7134.4496   -7134.4496    -7275.427    -7275.427    272.73033    272.73033    175219.61    175219.61   -57.579047   -57.579047 
   12000   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
Loop time of 174.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.380 hours/ns, 5.742 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    | 172.12     | 172.12     | 172.12     |   0.0 | 98.82
Neigh   | 1.2714     | 1.2714     | 1.2714     |   0.0 |  0.73
Comm    | 0.20378    | 0.20378    | 0.20378    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48645    | 0.48645    | 0.48645    |   0.0 |  0.28
Other   |            | 0.08565    |            |       |  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:  2.55844e+06 ave 2.55844e+06 max 2.55844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558440
Ave neighs/atom = 639.61
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 = 273.350936837451, Press = 1.4396939691226
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   -7138.1402   -7138.1402   -7279.8711   -7279.8711    274.18794    274.18794    175070.29    175070.29    16.293662    16.293662 
   13000   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
Loop time of 172.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.811 hours/ns, 5.810 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.08     | 170.08     | 170.08     |   0.0 | 98.82
Neigh   | 1.3839     | 1.3839     | 1.3839     |   0.0 |  0.80
Comm    | 0.18256    | 0.18256    | 0.18256    |   0.0 |  0.11
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.39792    | 0.39792    | 0.39792    |   0.0 |  0.23
Other   |            | 0.07142    |            |       |  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:  2.55205e+06 ave 2.55205e+06 max 2.55205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552054
Ave neighs/atom = 638.014
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 = 273.251171138527, Press = 0.836982906747207
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   -7141.0176   -7141.0176   -7281.3745   -7281.3745    271.53008    271.53008    174727.19    174727.19    297.34625    297.34625 
   14000     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
Loop time of 148.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.204 hours/ns, 6.742 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.26     | 146.26     | 146.26     |   0.0 | 98.60
Neigh   | 1.3748     | 1.3748     | 1.3748     |   0.0 |  0.93
Comm    | 0.20373    | 0.20373    | 0.20373    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44078    | 0.44078    | 0.44078    |   0.0 |  0.30
Other   |            | 0.05757    |            |       |  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:  2.55139e+06 ave 2.55139e+06 max 2.55139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551392
Ave neighs/atom = 637.848
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149060087276, Press = -1.04979933721775
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     -7142.83     -7142.83   -7283.8423   -7283.8423    272.79776    272.79776     174834.4     174834.4    172.42051    172.42051 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
Loop time of 167.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.421 hours/ns, 5.984 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.02     | 165.02     | 165.02     |   0.0 | 98.75
Neigh   | 1.3913     | 1.3913     | 1.3913     |   0.0 |  0.83
Comm    | 0.29468    | 0.29468    | 0.29468    |   0.0 |  0.18
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36016    | 0.36016    | 0.36016    |   0.0 |  0.22
Other   |            | 0.04761    |            |       |  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:  2.55167e+06 ave 2.55167e+06 max 2.55167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551670
Ave neighs/atom = 637.918
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.186323418799, Press = -0.555876340777977
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 
   15000    -7139.336    -7139.336   -7281.0396   -7281.0396    274.13532    274.13532    175325.12    175325.12   -245.53872   -245.53872 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
Loop time of 154.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.952 hours/ns, 6.467 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.01     | 153.01     | 153.01     |   0.0 | 98.95
Neigh   | 0.95196    | 0.95196    | 0.95196    |   0.0 |  0.62
Comm    | 0.23728    | 0.23728    | 0.23728    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.372      | 0.372      | 0.372      |   0.0 |  0.24
Other   |            | 0.05926    |            |       |  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:  2.55402e+06 ave 2.55402e+06 max 2.55402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554016
Ave neighs/atom = 638.504
Neighbor list builds = 5
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 = 273.137833209761, Press = 0.584710220051386
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 
   16000   -7140.6459   -7140.6459   -7281.0866   -7281.0866    271.69192    271.69192    175159.78    175159.78   -102.71356   -102.71356 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
Loop time of 154.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.968 hours/ns, 6.465 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.82     | 152.82     | 152.82     |   0.0 | 98.79
Neigh   | 1.1847     | 1.1847     | 1.1847     |   0.0 |  0.77
Comm    | 0.2663     | 0.2663     | 0.2663     |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37244    | 0.37244    | 0.37244    |   0.0 |  0.24
Other   |            | 0.04546    |            |       |  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:  2.5565e+06 ave 2.5565e+06 max 2.5565e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556500
Ave neighs/atom = 639.125
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 = 273.07584511354, Press = 0.438260117874823
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 
   17000    -7137.426    -7137.426   -7278.9575   -7278.9575    273.80223    273.80223    175073.38    175073.38    13.605626    13.605626 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
Loop time of 163.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.530 ns/day, 45.318 hours/ns, 6.130 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.88     | 160.88     | 160.88     |   0.0 | 98.61
Neigh   | 1.5657     | 1.5657     | 1.5657     |   0.0 |  0.96
Comm    | 0.23363    | 0.23363    | 0.23363    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.41304    | 0.41304    | 0.41304    |   0.0 |  0.25
Other   |            | 0.0521     |            |       |  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:  2.55596e+06 ave 2.55596e+06 max 2.55596e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555964
Ave neighs/atom = 638.991
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 = 273.18753294357, Press = 0.313593302939113
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 
   18000   -7138.7244   -7138.7244    -7278.743    -7278.743    270.87545    270.87545     175027.7     175027.7    48.607712    48.607712 
   19000   -7136.5239   -7136.5239   -7282.0825   -7282.0825    281.59302    281.59302     175018.8     175018.8    42.457828    42.457828 
Loop time of 149.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.391 hours/ns, 6.711 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.22     | 147.22     | 147.22     |   0.0 | 98.80
Neigh   | 1.0186     | 1.0186     | 1.0186     |   0.0 |  0.68
Comm    | 0.22594    | 0.22594    | 0.22594    |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.4895     | 0.4895     | 0.4895     |   0.0 |  0.33
Other   |            | 0.05649    |            |       |  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:  2.55485e+06 ave 2.55485e+06 max 2.55485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554852
Ave neighs/atom = 638.713
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"
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
175083.88977732

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0