# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_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 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47175.629    47175.629    3664.9744    3664.9744 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1992   -1241.1992 
Loop time of 59.9824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.662 hours/ns, 16.672 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.648     | 59.648     | 59.648     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04017    | 0.04017    | 0.04017    |   0.0 |  0.07
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.26751    | 0.26751    | 0.26751    |   0.0 |  0.45
Other   |            | 0.02628    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1992   -1241.1992 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7593   -1071.7593 
Loop time of 58.3564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.210 hours/ns, 17.136 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.132     | 58.132     | 58.132     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040601   | 0.040601   | 0.040601   |   0.0 |  0.07
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.1632     | 0.1632     | 0.1632     |   0.0 |  0.28
Other   |            | 0.02012    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310706.0 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.676500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7593   -1071.7593 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874    240.85354    240.85354 
Loop time of 57.5948 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.500 ns/day, 15.999 hours/ns, 17.363 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.281     | 57.281     | 57.281     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06164    | 0.06164    | 0.06164    |   0.0 |  0.11
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.23194    | 0.23194    | 0.23194    |   0.0 |  0.40
Other   |            | 0.02006    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310966.0 ave      310966 max      310966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310966
Ave neighs/atom = 77.741500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874    240.85354    240.85354 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191   -776.20431   -776.20431 
Loop time of 54.0774 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.022 hours/ns, 18.492 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.831     | 53.831     | 53.831     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041022   | 0.041022   | 0.041022   |   0.0 |  0.08
Output  | 5.53e-05   | 5.53e-05   | 5.53e-05   |   0.0 |  0.00
Modify  | 0.18559    | 0.18559    | 0.18559    |   0.0 |  0.34
Other   |            | 0.01995    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310950.0 ave      310950 max      310950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310950
Ave neighs/atom = 77.737500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191   -776.20431   -776.20431 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71633    163.71633 
Loop time of 54.6459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.353     | 54.353     | 54.353     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060574   | 0.060574   | 0.060574   |   0.0 |  0.11
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.20231    | 0.20231    | 0.20231    |   0.0 |  0.37
Other   |            | 0.02984    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310846.0 ave      310846 max      310846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310846
Ave neighs/atom = 77.711500
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 = 312.886415490969, Press = -328.473751383924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71633    163.71633 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46282    321.46282    47949.822    47949.822    792.22354    792.22354 
Loop time of 55.9161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.545 ns/day, 15.532 hours/ns, 17.884 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.584     | 55.584     | 55.584     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042617   | 0.042617   | 0.042617   |   0.0 |  0.08
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.26903    | 0.26903    | 0.26903    |   0.0 |  0.48
Other   |            | 0.02028    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311044.0 ave      311044 max      311044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311044
Ave neighs/atom = 77.761000
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 = 312.488081505022, Press = -5.77661707932859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46282    321.46282    47949.822    47949.822    792.22354    792.22354 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10548   -555.10548 
Loop time of 52.0984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.863     | 51.863     | 51.863     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039921   | 0.039921   | 0.039921   |   0.0 |  0.08
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.17517    | 0.17517    | 0.17517    |   0.0 |  0.34
Other   |            | 0.01988    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311084.0 ave      311084 max      311084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311084
Ave neighs/atom = 77.771000
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 = 312.919461814408, Press = 6.33443802030281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10548   -555.10548 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87025    309.87025    48025.588    48025.588   -1624.4249   -1624.4249 
Loop time of 52.1615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.656 ns/day, 14.489 hours/ns, 19.171 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.92      | 51.92      | 51.92      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040477   | 0.040477   | 0.040477   |   0.0 |  0.08
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.18081    | 0.18081    | 0.18081    |   0.0 |  0.35
Other   |            | 0.01981    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311064.0 ave      311064 max      311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766000
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 = 313.081594631007, Press = -29.1114128421074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87025    309.87025    48025.588    48025.588   -1624.4249   -1624.4249 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71152    313.71152    47901.848    47901.848    2548.8755    2548.8755 
Loop time of 57.3894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.506 ns/day, 15.942 hours/ns, 17.425 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.1       | 57.1       | 57.1       |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060732   | 0.060732   | 0.060732   |   0.0 |  0.11
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.2092     | 0.2092     | 0.2092     |   0.0 |  0.36
Other   |            | 0.01978    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310724.0 ave      310724 max      310724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310724
Ave neighs/atom = 77.681000
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 = 313.4458555105, Press = -2.21841775930713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71152    313.71152    47901.848    47901.848    2548.8755    2548.8755 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.989055   -35.989055 
Loop time of 53.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.761 hours/ns, 18.818 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.843     | 52.843     | 52.843     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040379   | 0.040379   | 0.040379   |   0.0 |  0.08
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.217      | 0.217      | 0.217      |   0.0 |  0.41
Other   |            | 0.04001    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310874.0 ave      310874 max      310874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310874
Ave neighs/atom = 77.718500
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 = 313.656547040875, Press = 1.43515095316841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.989055   -35.989055 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48047    310.48047    48005.271    48005.271   -661.74496   -661.74496 
Loop time of 56.8782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.799 hours/ns, 17.581 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.587     | 56.587     | 56.587     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040608   | 0.040608   | 0.040608   |   0.0 |  0.07
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.18929    | 0.18929    | 0.18929    |   0.0 |  0.33
Other   |            | 0.06079    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311008.0 ave      311008 max      311008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311008
Ave neighs/atom = 77.752000
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 = 313.703426603677, Press = -4.67218267348452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48047    310.48047    48005.271    48005.271   -661.74496   -661.74496 
   12000   -13835.939   -13835.939   -13997.016   -13997.016    311.61544    311.61544    47956.139    47956.139    526.18394    526.18394 
Loop time of 53.8394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.955 hours/ns, 18.574 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.53      | 53.53      | 53.53      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040357   | 0.040357   | 0.040357   |   0.0 |  0.07
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.23688    | 0.23688    | 0.23688    |   0.0 |  0.44
Other   |            | 0.0318     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310886.0 ave      310886 max      310886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310886
Ave neighs/atom = 77.721500
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 = 313.381900197105, Press = -5.00177948404703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13835.939   -13835.939   -13997.016   -13997.016    311.61544    311.61544    47956.139    47956.139    526.18394    526.18394 
   13000   -13837.688   -13837.688   -13999.169   -13999.169     312.3953     312.3953    47966.739    47966.739    43.076191    43.076191 
Loop time of 55.7034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.551 ns/day, 15.473 hours/ns, 17.952 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.412     | 55.412     | 55.412     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060398   | 0.060398   | 0.060398   |   0.0 |  0.11
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.19264    | 0.19264    | 0.19264    |   0.0 |  0.35
Other   |            | 0.0384     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310904.0 ave      310904 max      310904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310904
Ave neighs/atom = 77.726000
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 = 313.374785574972, Press = 1.01270936857389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13837.688   -13837.688   -13999.169   -13999.169     312.3953     312.3953    47966.739    47966.739    43.076191    43.076191 
   14000   -13835.928   -13835.928   -13995.684   -13995.684    309.05969    309.05969    48019.962    48019.962   -1006.1892   -1006.1892 
Loop time of 54.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.240 hours/ns, 18.227 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.614     | 54.614     | 54.614     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060823   | 0.060823   | 0.060823   |   0.0 |  0.11
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.1681     | 0.1681     | 0.1681     |   0.0 |  0.31
Other   |            | 0.01981    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310876.0 ave      310876 max      310876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310876
Ave neighs/atom = 77.719000
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 = 313.495485760315, Press = -4.28793455275085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13835.928   -13835.928   -13995.684   -13995.684    309.05969    309.05969    48019.962    48019.962   -1006.1892   -1006.1892 
   15000   -13837.223   -13837.223       -13996       -13996    307.16486    307.16486    47911.204    47911.204     2060.276     2060.276 
Loop time of 54.5319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.148 hours/ns, 18.338 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.245     | 54.245     | 54.245     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039959   | 0.039959   | 0.039959   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.20729    | 0.20729    | 0.20729    |   0.0 |  0.38
Other   |            | 0.03968    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310874.0 ave      310874 max      310874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310874
Ave neighs/atom = 77.718500
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 = 313.565755108461, Press = -5.64085872231217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13837.223   -13837.223       -13996       -13996    307.16486    307.16486    47911.204    47911.204     2060.276     2060.276 
   16000   -13835.734   -13835.734   -13997.235   -13997.235    312.43586    312.43586    47956.615    47956.615    664.58147    664.58147 
Loop time of 53.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.175     | 53.175     | 53.175     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040144   | 0.040144   | 0.040144   |   0.0 |  0.08
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.193      | 0.193      | 0.193      |   0.0 |  0.36
Other   |            | 0.02008    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311016.0 ave      311016 max      311016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311016
Ave neighs/atom = 77.754000
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 = 313.525777476115, Press = 3.26591776716585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13835.734   -13835.734   -13997.235   -13997.235    312.43586    312.43586    47956.615    47956.615    664.58147    664.58147 
   17000   -13836.723   -13836.723   -13998.086   -13998.086    312.16821    312.16821    47993.053    47993.053   -562.84243   -562.84243 
Loop time of 54.2659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.592 ns/day, 15.074 hours/ns, 18.428 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.942     | 53.942     | 53.942     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048664   | 0.048664   | 0.048664   |   0.0 |  0.09
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24703    | 0.24703    | 0.24703    |   0.0 |  0.46
Other   |            | 0.02772    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311000.0 ave      311000 max      311000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311000
Ave neighs/atom = 77.750000
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 = 313.422864075003, Press = -2.40542310487976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13836.723   -13836.723   -13998.086   -13998.086    312.16821    312.16821    47993.053    47993.053   -562.84243   -562.84243 
   18000    -13836.57    -13836.57   -14000.795   -14000.795    317.70372    317.70372    47962.419    47962.419    54.488291    54.488291 
Loop time of 54.7406 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.578 ns/day, 15.206 hours/ns, 18.268 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.453     | 54.453     | 54.453     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03989    | 0.03989    | 0.03989    |   0.0 |  0.07
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.22782    | 0.22782    | 0.22782    |   0.0 |  0.42
Other   |            | 0.01974    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310910.0 ave      310910 max      310910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310910
Ave neighs/atom = 77.727500
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 = 313.503813070165, Press = -2.29785403207294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13836.57    -13836.57   -14000.795   -14000.795    317.70372    317.70372    47962.419    47962.419    54.488291    54.488291 
   19000   -13835.994   -13835.994   -13999.571   -13999.571    316.45127    316.45127    47964.374    47964.374    143.62226    143.62226 
Loop time of 55.4015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.389 hours/ns, 18.050 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.114     | 55.114     | 55.114     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040685   | 0.040685   | 0.040685   |   0.0 |  0.07
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.22743    | 0.22743    | 0.22743    |   0.0 |  0.41
Other   |            | 0.01972    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310962.0 ave      310962 max      310962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310962
Ave neighs/atom = 77.740500
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 = 313.454583732215, Press = 0.16580251221098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13835.994   -13835.994   -13999.571   -13999.571    316.45127    316.45127    47964.374    47964.374    143.62226    143.62226 
   20000    -13838.24    -13838.24   -13999.885   -13999.885    312.71339    312.71339    47992.297    47992.297   -742.41225   -742.41225 
Loop time of 56.9198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.518 ns/day, 15.811 hours/ns, 17.569 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.615     | 56.615     | 56.615     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070322   | 0.070322   | 0.070322   |   0.0 |  0.12
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.21467    | 0.21467    | 0.21467    |   0.0 |  0.38
Other   |            | 0.01987    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311012.0 ave      311012 max      311012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311012
Ave neighs/atom = 77.753000
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 = 313.346674790495, Press = -1.20508281718415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13838.24    -13838.24   -13999.885   -13999.885    312.71339    312.71339    47992.297    47992.297   -742.41225   -742.41225 
   21000   -13839.468   -13839.468   -13997.844   -13997.844     306.3888     306.3888    47950.168    47950.168    681.15636    681.15636 
Loop time of 55.6938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.551 ns/day, 15.471 hours/ns, 17.955 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.365     | 55.365     | 55.365     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062977   | 0.062977   | 0.062977   |   0.0 |  0.11
Output  | 8.01e-05   | 8.01e-05   | 8.01e-05   |   0.0 |  0.00
Modify  | 0.2454     | 0.2454     | 0.2454     |   0.0 |  0.44
Other   |            | 0.02004    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310912.0 ave      310912 max      310912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310912
Ave neighs/atom = 77.728000
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 = 313.285139546881, Press = -2.87897676833428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13839.468   -13839.468   -13997.844   -13997.844     306.3888     306.3888    47950.168    47950.168    681.15636    681.15636 
   22000    -13833.58    -13833.58   -14000.917   -14000.917    323.72546    323.72546    47940.965    47940.965    815.84241    815.84241 
Loop time of 50.8118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.700 ns/day, 14.114 hours/ns, 19.680 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.544     | 50.544     | 50.544     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040295   | 0.040295   | 0.040295   |   0.0 |  0.08
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.20804    | 0.20804    | 0.20804    |   0.0 |  0.41
Other   |            | 0.01982    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310990.0 ave      310990 max      310990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310990
Ave neighs/atom = 77.747500
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 = 313.19558224868, Press = 0.582564454552958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13833.58    -13833.58   -14000.917   -14000.917    323.72546    323.72546    47940.965    47940.965    815.84241    815.84241 
   23000   -13839.075   -13839.075   -13999.646   -13999.646    310.63472    310.63472    48008.742    48008.742   -1184.4011   -1184.4011 
Loop time of 49.7074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.808 hours/ns, 20.118 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.453     | 49.453     | 49.453     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046896   | 0.046896   | 0.046896   |   0.0 |  0.09
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.18779    | 0.18779    | 0.18779    |   0.0 |  0.38
Other   |            | 0.01996    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311064.0 ave      311064 max      311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766000
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
47972.7105874769

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0