# 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 3.613580609858036*${_u_distance}
variable latticeconst_converted equal 3.613580609858036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61358060985804
Lattice spacing in x,y,z = 3.61358 3.61358 3.61358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1358 36.1358 36.1358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00051403 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47186.0084920052    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*1*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47186.0084920052*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47186.0084920052 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.75339, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14001.016   -14001.016   -14162.886   -14162.886       313.15       313.15    47186.008    47186.008    3664.1813    3664.1813 
    1000   -13825.409   -13825.409   -13990.543   -13990.543    319.46386    319.46386    47937.191    47937.191   -746.93421   -746.93421 
Loop time of 16.9907 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.085 ns/day, 4.720 hours/ns, 58.856 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.612     | 16.612     | 16.612     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074367   | 0.074367   | 0.074367   |   0.0 |  0.44
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.27292    | 0.27292    | 0.27292    |   0.0 |  1.61
Other   |            | 0.031      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13825.409   -13825.409   -13990.543   -13990.543    319.46386    319.46386    47937.191    47937.191   -746.93421   -746.93421 
    2000   -13840.784   -13840.784   -14000.746   -14000.746    309.45913    309.45913    47870.496    47870.496   -91.788714   -91.788714 
Loop time of 16.7966 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.144 ns/day, 4.666 hours/ns, 59.536 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.405     | 16.405     | 16.405     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093042   | 0.093042   | 0.093042   |   0.0 |  0.55
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2539     | 0.2539     | 0.2539     |   0.0 |  1.51
Other   |            | 0.04463    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565648 ave 565648 max 565648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565648
Ave neighs/atom = 141.412
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13840.784   -13840.784   -14000.746   -14000.746    309.45913    309.45913    47870.496    47870.496   -91.788714   -91.788714 
    3000   -13831.073   -13831.073   -13990.529   -13990.529    308.47763    308.47763      47924.2      47924.2   -545.43966   -545.43966 
Loop time of 17.3645 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.976 ns/day, 4.823 hours/ns, 57.589 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.907     | 16.907     | 16.907     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13347    | 0.13347    | 0.13347    |   0.0 |  0.77
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2874     | 0.2874     | 0.2874     |   0.0 |  1.66
Other   |            | 0.03625    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  565506 ave 565506 max 565506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565506
Ave neighs/atom = 141.376
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13831.073   -13831.073   -13990.529   -13990.529    308.47763    308.47763      47924.2      47924.2   -545.43966   -545.43966 
    4000   -13840.653   -13840.653   -13998.976   -13998.976    306.28704    306.28704    47842.475    47842.475    967.65184    967.65184 
Loop time of 15.5729 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.548 ns/day, 4.326 hours/ns, 64.214 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.294     | 15.294     | 15.294     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070948   | 0.070948   | 0.070948   |   0.0 |  0.46
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.1896     | 0.1896     | 0.1896     |   0.0 |  1.22
Other   |            | 0.01877    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  566036 ave 566036 max 566036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566036
Ave neighs/atom = 141.509
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13840.653   -13840.653   -13998.976   -13998.976    306.28704    306.28704    47842.475    47842.475    967.65184    967.65184 
    5000   -13831.345   -13831.345   -13991.628   -13991.628     310.0792     310.0792    47908.292    47908.292   -148.19942   -148.19942 
Loop time of 16.7593 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.155 ns/day, 4.655 hours/ns, 59.668 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.414     | 16.414     | 16.414     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079059   | 0.079059   | 0.079059   |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24747    | 0.24747    | 0.24747    |   0.0 |  1.48
Other   |            | 0.01873    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  565562 ave 565562 max 565562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565562
Ave neighs/atom = 141.391
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 = 318.45974757946, Press = 599.94867990187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13831.345   -13831.345   -13991.628   -13991.628     310.0792     310.0792    47908.292    47908.292   -148.19942   -148.19942 
    6000   -13838.609   -13838.609   -13998.382   -13998.382    309.09327    309.09327    47895.291    47895.291   -583.62419   -583.62419 
Loop time of 15.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.529 ns/day, 4.341 hours/ns, 63.988 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.256     | 15.256     | 15.256     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054755   | 0.054755   | 0.054755   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28584    | 0.28584    | 0.28584    |   0.0 |  1.83
Other   |            | 0.0315     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565974 ave 565974 max 565974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565974
Ave neighs/atom = 141.494
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 = 313.057019205266, Press = -20.0437651816775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13838.609   -13838.609   -13998.382   -13998.382    309.09327    309.09327    47895.291    47895.291   -583.62419   -583.62419 
    7000   -13834.267   -13834.267   -13998.191   -13998.191    317.12187    317.12187    47839.967    47839.967    1200.5186    1200.5186 
Loop time of 16.4807 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.242 ns/day, 4.578 hours/ns, 60.677 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.121     | 16.121     | 16.121     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091367   | 0.091367   | 0.091367   |   0.0 |  0.55
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.23712    | 0.23712    | 0.23712    |   0.0 |  1.44
Other   |            | 0.03148    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  565750 ave 565750 max 565750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565750
Ave neighs/atom = 141.438
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 = 313.457137556495, Press = 30.3065198751805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13834.267   -13834.267   -13998.191   -13998.191    317.12187    317.12187    47839.967    47839.967    1200.5186    1200.5186 
    8000   -13835.602   -13835.602   -13995.878   -13995.878    310.06466    310.06466    47925.251    47925.251   -1130.5146   -1130.5146 
Loop time of 15.1608 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.699 ns/day, 4.211 hours/ns, 65.960 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.793     | 14.793     | 14.793     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051755   | 0.051755   | 0.051755   |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28463    | 0.28463    | 0.28463    |   0.0 |  1.88
Other   |            | 0.03136    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  566088 ave 566088 max 566088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566088
Ave neighs/atom = 141.522
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 = 313.136064297122, Press = 12.4033681216619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13835.602   -13835.602   -13995.878   -13995.878    310.06466    310.06466    47925.251    47925.251   -1130.5146   -1130.5146 
    9000   -13834.936   -13834.936   -13998.634   -13998.634    316.68525    316.68525    47849.578    47849.578    869.25465    869.25465 
Loop time of 15.5207 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.567 ns/day, 4.311 hours/ns, 64.430 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.212     | 15.212     | 15.212     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069438   | 0.069438   | 0.069438   |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22114    | 0.22114    | 0.22114    |   0.0 |  1.42
Other   |            | 0.0184     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565396 ave 565396 max 565396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565396
Ave neighs/atom = 141.349
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 = 313.370211005646, Press = 5.913873229009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13834.936   -13834.936   -13998.634   -13998.634    316.68525    316.68525    47849.578    47849.578    869.25465    869.25465 
   10000   -13831.746   -13831.746   -13995.705   -13995.705    317.19028    317.19028    47917.509    47917.509   -770.65694   -770.65694 
Loop time of 15.5429 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.559 ns/day, 4.317 hours/ns, 64.338 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.239     | 15.239     | 15.239     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078913   | 0.078913   | 0.078913   |   0.0 |  0.51
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.20685    | 0.20685    | 0.20685    |   0.0 |  1.33
Other   |            | 0.01833    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  566014 ave 566014 max 566014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566014
Ave neighs/atom = 141.504
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 = 313.334049751432, Press = 12.2893947654999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13831.746   -13831.746   -13995.705   -13995.705    317.19028    317.19028    47917.509    47917.509   -770.65694   -770.65694 
   11000   -13845.286   -13845.286   -14001.469   -14001.469    302.14728    302.14728    47830.217    47830.217    997.88459    997.88459 
Loop time of 15.0008 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.760 ns/day, 4.167 hours/ns, 66.663 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.668     | 14.668     | 14.668     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07885    | 0.07885    | 0.07885    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21278    | 0.21278    | 0.21278    |   0.0 |  1.42
Other   |            | 0.04151    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565630 ave 565630 max 565630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565630
Ave neighs/atom = 141.407
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 = 313.194184499216, Press = -2.5919945890972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13845.286   -13845.286   -14001.469   -14001.469    302.14728    302.14728    47830.217    47830.217    997.88459    997.88459 
   12000   -13832.348   -13832.348   -13993.466   -13993.466    311.69399    311.69399    47883.248    47883.248    441.04234    441.04234 
Loop time of 14.3562 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.018 ns/day, 3.988 hours/ns, 69.657 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.073     | 14.073     | 14.073     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052975   | 0.052975   | 0.052975   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21123    | 0.21123    | 0.21123    |   0.0 |  1.47
Other   |            | 0.01854    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565680 ave 565680 max 565680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565680
Ave neighs/atom = 141.42
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 = 312.997725797511, Press = 11.8190639956825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13832.348   -13832.348   -13993.466   -13993.466    311.69399    311.69399    47883.248    47883.248    441.04234    441.04234 
   13000   -13839.035   -13839.035   -13997.214   -13997.214    306.00853    306.00853    47934.226    47934.226   -1568.6051   -1568.6051 
Loop time of 16.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.335 ns/day, 4.498 hours/ns, 61.753 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.87      | 15.87      | 15.87      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066361   | 0.066361   | 0.066361   |   0.0 |  0.41
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23063    | 0.23063    | 0.23063    |   0.0 |  1.42
Other   |            | 0.02651    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565756 ave 565756 max 565756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565756
Ave neighs/atom = 141.439
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 = 312.955224375411, Press = -2.84577620010199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13839.035   -13839.035   -13997.214   -13997.214    306.00853    306.00853    47934.226    47934.226   -1568.6051   -1568.6051 
   14000   -13831.623   -13831.623   -13996.449   -13996.449     318.8683     318.8683    47833.348    47833.348    1594.4089    1594.4089 
Loop time of 22.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.908 ns/day, 6.141 hours/ns, 45.232 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    | 21.633     | 21.633     | 21.633     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10593    | 0.10593    | 0.10593    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32982    | 0.32982    | 0.32982    |   0.0 |  1.49
Other   |            | 0.03967    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  565324 ave 565324 max 565324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565324
Ave neighs/atom = 141.331
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 = 312.953035252053, Press = 5.39321721417574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13831.623   -13831.623   -13996.449   -13996.449     318.8683     318.8683    47833.348    47833.348    1594.4089    1594.4089 
   15000   -13837.894   -13837.894    -14000.11    -14000.11    313.81725    313.81725    47904.979    47904.979    -949.1972    -949.1972 
Loop time of 22.5375 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.371 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.98      | 21.98      | 21.98      |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093947   | 0.093947   | 0.093947   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41696    | 0.41696    | 0.41696    |   0.0 |  1.85
Other   |            | 0.04686    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  566102 ave 566102 max 566102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566102
Ave neighs/atom = 141.525
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 = 312.835424806943, Press = 5.80125941396756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13837.894   -13837.894    -14000.11    -14000.11    313.81725    313.81725    47904.979    47904.979    -949.1972    -949.1972 
   16000   -13836.976   -13836.976   -13998.276   -13998.276     312.0465     312.0465    47863.654    47863.654    473.61372    473.61372 
Loop time of 23.2722 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.713 ns/day, 6.465 hours/ns, 42.970 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.767     | 22.767     | 22.767     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14195    | 0.14195    | 0.14195    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33404    | 0.33404    | 0.33404    |   0.0 |  1.44
Other   |            | 0.02882    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565288 ave 565288 max 565288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565288
Ave neighs/atom = 141.322
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 = 312.86304192333, Press = 1.19361836245033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13836.976   -13836.976   -13998.276   -13998.276     312.0465     312.0465    47863.654    47863.654    473.61372    473.61372 
   17000   -13834.366   -13834.366   -13995.021   -13995.021    310.79952    310.79952    47874.308    47874.308    494.48975    494.48975 
Loop time of 25.4628 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.393 ns/day, 7.073 hours/ns, 39.273 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.973     | 24.973     | 24.973     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10134    | 0.10134    | 0.10134    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36995    | 0.36995    | 0.36995    |   0.0 |  1.45
Other   |            | 0.01873    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565594 ave 565594 max 565594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565594
Ave neighs/atom = 141.399
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 = 312.945934564869, Press = 3.70311215966503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13834.366   -13834.366   -13995.021   -13995.021    310.79952    310.79952    47874.308    47874.308    494.48975    494.48975 
   18000   -13833.502   -13833.502   -13995.954   -13995.954    314.27261    314.27261    47925.478    47925.478   -1130.2159   -1130.2159 
Loop time of 24.6116 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.837 hours/ns, 40.631 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.033     | 24.033     | 24.033     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082973   | 0.082973   | 0.082973   |   0.0 |  0.34
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44326    | 0.44326    | 0.44326    |   0.0 |  1.80
Other   |            | 0.05257    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565966 ave 565966 max 565966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565966
Ave neighs/atom = 141.492
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 = 313.082361136969, Press = 1.89386149681233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13833.502   -13833.502   -13995.954   -13995.954    314.27261    314.27261    47925.478    47925.478   -1130.2159   -1130.2159 
   19000   -13835.034   -13835.034   -13998.819   -13998.819    316.85196    316.85196    47827.734    47827.734    1546.8509    1546.8509 
Loop time of 23.7487 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.638 ns/day, 6.597 hours/ns, 42.108 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.291     | 23.291     | 23.291     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08193    | 0.08193    | 0.08193    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33428    | 0.33428    | 0.33428    |   0.0 |  1.41
Other   |            | 0.04129    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565652 ave 565652 max 565652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565652
Ave neighs/atom = 141.413
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 = 313.109530876242, Press = -0.896616692288167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13835.034   -13835.034   -13998.819   -13998.819    316.85196    316.85196    47827.734    47827.734    1546.8509    1546.8509 
   20000   -13834.177   -13834.177   -13998.872   -13998.872    318.61468    318.61468     47901.71     47901.71   -689.42448   -689.42448 
Loop time of 24.1014 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.585 ns/day, 6.695 hours/ns, 41.491 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.594     | 23.594     | 23.594     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089498   | 0.089498   | 0.089498   |   0.0 |  0.37
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.34291    | 0.34291    | 0.34291    |   0.0 |  1.42
Other   |            | 0.07466    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565648 ave 565648 max 565648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565648
Ave neighs/atom = 141.412
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 = 313.143351192217, Press = 5.88595376713205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13834.177   -13834.177   -13998.872   -13998.872    318.61468    318.61468     47901.71     47901.71   -689.42448   -689.42448 
   21000   -13835.889   -13835.889   -13996.977   -13996.977    311.63529    311.63529    47892.087    47892.087   -230.01352   -230.01352 
Loop time of 25.5684 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.379 ns/day, 7.102 hours/ns, 39.111 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.061     | 25.061     | 25.061     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14477    | 0.14477    | 0.14477    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31843    | 0.31843    | 0.31843    |   0.0 |  1.25
Other   |            | 0.04466    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  565470 ave 565470 max 565470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565470
Ave neighs/atom = 141.368
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47882.9399656718

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0