# 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 3.8890872895717616*${_u_distance}
variable latticeconst_converted equal 3.8890872895717616*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88908728957176
Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873
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 (38.890873 38.890873 38.890873)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_000
pair_coeff * * Pd
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58822.4450444068    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4450444068*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4450444068 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15509.144   -15509.144       -15640       -15640       253.15       253.15    58822.445    58822.445    2376.1322    2376.1322 
    1000   -15378.534   -15378.534   -15507.752   -15507.752    249.98121    249.98121    59512.247    59512.247   -1434.2833   -1434.2833 
Loop time of 55.1513 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.320 hours/ns, 18.132 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.875     | 54.875     | 54.875     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038609   | 0.038609   | 0.038609   |   0.0 |  0.07
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.1987     | 0.1987     | 0.1987     |   0.0 |  0.36
Other   |            | 0.0385     |            |       |  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:      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   -15378.534   -15378.534   -15507.752   -15507.752    249.98121    249.98121    59512.247    59512.247   -1434.2833   -1434.2833 
    2000   -15381.663   -15381.663   -15512.953   -15512.953    253.98888    253.98888    59442.732    59442.732    165.41886    165.41886 
Loop time of 59.9558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.441 ns/day, 16.654 hours/ns, 16.679 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.709     | 59.709     | 59.709     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039716   | 0.039716   | 0.039716   |   0.0 |  0.07
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.18876    | 0.18876    | 0.18876    |   0.0 |  0.31
Other   |            | 0.01853    |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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   -15381.663   -15381.663   -15512.953   -15512.953    253.98888    253.98888    59442.732    59442.732    165.41886    165.41886 
    3000    -15384.52    -15384.52   -15513.108   -15513.108    248.76219    248.76219    59489.607    59489.607   -1289.9538   -1289.9538 
Loop time of 55.7539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.550 ns/day, 15.487 hours/ns, 17.936 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.46      | 55.46      | 55.46      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038186   | 0.038186   | 0.038186   |   0.0 |  0.07
Output  | 6.24e-05   | 6.24e-05   | 6.24e-05   |   0.0 |  0.00
Modify  | 0.23697    | 0.23697    | 0.23697    |   0.0 |  0.43
Other   |            | 0.01832    |            |       |  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:      312036.0 ave      312036 max      312036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312036
Ave neighs/atom = 78.009000
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    -15384.52    -15384.52   -15513.108   -15513.108    248.76219    248.76219    59489.607    59489.607   -1289.9538   -1289.9538 
    4000   -15378.007   -15378.007   -15509.872   -15509.872    255.10329    255.10329    59500.739    59500.739   -1085.7569   -1085.7569 
Loop time of 57.4889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.503 ns/day, 15.969 hours/ns, 17.395 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.244     | 57.244     | 57.244     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038795   | 0.038795   | 0.038795   |   0.0 |  0.07
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.18752    | 0.18752    | 0.18752    |   0.0 |  0.33
Other   |            | 0.01849    |            |       |  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:      312034.0 ave      312034 max      312034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312034
Ave neighs/atom = 78.008500
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   -15378.007   -15378.007   -15509.872   -15509.872    255.10329    255.10329    59500.739    59500.739   -1085.7569   -1085.7569 
    5000   -15384.743   -15384.743   -15517.017   -15517.017    255.89225    255.89225    59421.115    59421.115    428.84121    428.84121 
Loop time of 55.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.557 ns/day, 15.417 hours/ns, 18.018 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.267     | 55.267     | 55.267     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038826   | 0.038826   | 0.038826   |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.17702    | 0.17702    | 0.17702    |   0.0 |  0.32
Other   |            | 0.01845    |            |       |  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:      312030.0 ave      312030 max      312030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312030
Ave neighs/atom = 78.007500
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 = 246.820191759192, Press = -722.441080588653
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   -15384.743   -15384.743   -15517.017   -15517.017    255.89225    255.89225    59421.115    59421.115    428.84121    428.84121 
    6000    -15380.51    -15380.51   -15511.542   -15511.542    253.48905    253.48905    59433.587    59433.587    831.19845    831.19845 
Loop time of 59.3235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.479 hours/ns, 16.857 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    | 59.052     | 59.052     | 59.052     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058987   | 0.058987   | 0.058987   |   0.0 |  0.10
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.17386    | 0.17386    | 0.17386    |   0.0 |  0.29
Other   |            | 0.03879    |            |       |  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:      312044.0 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011000
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 = 253.019683564201, Press = -12.2708041132473
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    -15380.51    -15380.51   -15511.542   -15511.542    253.48905    253.48905    59433.587    59433.587    831.19845    831.19845 
    7000   -15382.705   -15382.705   -15514.061   -15514.061    254.11862    254.11862    59427.399    59427.399    667.86056    667.86056 
Loop time of 53.6114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.892 hours/ns, 18.653 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.342     | 53.342     | 53.342     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045187   | 0.045187   | 0.045187   |   0.0 |  0.08
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.2052     | 0.2052     | 0.2052     |   0.0 |  0.38
Other   |            | 0.01862    |            |       |  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:      312032.0 ave      312032 max      312032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312032
Ave neighs/atom = 78.008000
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 = 252.9433741295, Press = -16.0180155869093
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   -15382.705   -15382.705   -15514.061   -15514.061    254.11862    254.11862    59427.399    59427.399    667.86056    667.86056 
    8000   -15386.227   -15386.227   -15518.017   -15518.017    254.95652    254.95652    59454.363    59454.363   -680.23638   -680.23638 
Loop time of 53.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.630 ns/day, 14.727 hours/ns, 18.861 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.717     | 52.717     | 52.717     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078971   | 0.078971   | 0.078971   |   0.0 |  0.15
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.20373    | 0.20373    | 0.20373    |   0.0 |  0.38
Other   |            | 0.01855    |            |       |  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:      312050.0 ave      312050 max      312050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312050
Ave neighs/atom = 78.012500
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 = 253.095234693694, Press = -15.6473248203327
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   -15386.227   -15386.227   -15518.017   -15518.017    254.95652    254.95652    59454.363    59454.363   -680.23638   -680.23638 
    9000   -15381.042   -15381.042    -15512.62    -15512.62    254.54613    254.54613    59503.143    59503.143   -1604.0418   -1604.0418 
Loop time of 57.5327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.502 ns/day, 15.981 hours/ns, 17.381 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.29      | 57.29      | 57.29      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039092   | 0.039092   | 0.039092   |   0.0 |  0.07
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.18522    | 0.18522    | 0.18522    |   0.0 |  0.32
Other   |            | 0.0186     |            |       |  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:      312022.0 ave      312022 max      312022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312022
Ave neighs/atom = 78.005500
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 = 252.727452157347, Press = -7.69438836604652
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   -15381.042   -15381.042    -15512.62    -15512.62    254.54613    254.54613    59503.143    59503.143   -1604.0418   -1604.0418 
   10000    -15385.18    -15385.18   -15513.093   -15513.093    247.45678    247.45678     59476.16     59476.16   -805.37094   -805.37094 
Loop time of 55.2776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.563 ns/day, 15.355 hours/ns, 18.091 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.036     | 55.036     | 55.036     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038941   | 0.038941   | 0.038941   |   0.0 |  0.07
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.18363    | 0.18363    | 0.18363    |   0.0 |  0.33
Other   |            | 0.01868    |            |       |  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:      312012.0 ave      312012 max      312012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312012
Ave neighs/atom = 78.003000
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 = 252.806788329541, Press = -1.4142200301985
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    -15385.18    -15385.18   -15513.093   -15513.093    247.45678    247.45678     59476.16     59476.16   -805.37094   -805.37094 
   11000   -15378.093   -15378.093   -15510.986   -15510.986    257.09011    257.09011    59417.965    59417.965    1438.2944    1438.2944 
Loop time of 56.4192 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.531 ns/day, 15.672 hours/ns, 17.724 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.152     | 56.152     | 56.152     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03893    | 0.03893    | 0.03893    |   0.0 |  0.07
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.20957    | 0.20957    | 0.20957    |   0.0 |  0.37
Other   |            | 0.01846    |            |       |  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:      312020.0 ave      312020 max      312020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312020
Ave neighs/atom = 78.005000
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 = 252.6499574075, Press = 0.313534009009042
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   -15378.093   -15378.093   -15510.986   -15510.986    257.09011    257.09011    59417.965    59417.965    1438.2944    1438.2944 
   12000   -15383.761   -15383.761   -15513.217   -15513.217    250.44314    250.44314    59417.204    59417.204    1063.7962    1063.7962 
Loop time of 54.6178 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.582 ns/day, 15.172 hours/ns, 18.309 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.261     | 54.261     | 54.261     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059713   | 0.059713   | 0.059713   |   0.0 |  0.11
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27864    | 0.27864    | 0.27864    |   0.0 |  0.51
Other   |            | 0.01869    |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 252.829853772024, Press = -4.70525633280837
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   -15383.761   -15383.761   -15513.217   -15513.217    250.44314    250.44314    59417.204    59417.204    1063.7962    1063.7962 
   13000   -15375.625   -15375.625   -15510.792   -15510.792     261.4903     261.4903    59449.047    59449.047    399.97075    399.97075 
Loop time of 55.0514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.292 hours/ns, 18.165 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.794     | 54.794     | 54.794     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039539   | 0.039539   | 0.039539   |   0.0 |  0.07
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.19928    | 0.19928    | 0.19928    |   0.0 |  0.36
Other   |            | 0.01894    |            |       |  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:      312038.0 ave      312038 max      312038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312038
Ave neighs/atom = 78.009500
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 = 252.925169933206, Press = -4.15387928114078
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   -15375.625   -15375.625   -15510.792   -15510.792     261.4903     261.4903    59449.047    59449.047    399.97075    399.97075 
   14000   -15383.066   -15383.066   -15513.968   -15513.968    253.23831    253.23831    59491.789    59491.789   -1335.1481   -1335.1481 
Loop time of 51.3867 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.163     | 51.163     | 51.163     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041024   | 0.041024   | 0.041024   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.16371    | 0.16371    | 0.16371    |   0.0 |  0.32
Other   |            | 0.01855    |            |       |  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:      312030.0 ave      312030 max      312030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312030
Ave neighs/atom = 78.007500
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 = 252.989901476314, Press = -5.10639113904562
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   -15383.066   -15383.066   -15513.968   -15513.968    253.23831    253.23831    59491.789    59491.789   -1335.1481   -1335.1481 
   15000   -15384.446   -15384.446   -15512.564   -15512.564    247.85392    247.85392    59475.624    59475.624   -674.81829   -674.81829 
Loop time of 50.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.715 ns/day, 13.993 hours/ns, 19.852 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    | 50.084     | 50.084     | 50.084     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038638   | 0.038638   | 0.038638   |   0.0 |  0.08
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.21852    | 0.21852    | 0.21852    |   0.0 |  0.43
Other   |            | 0.03274    |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 252.964711302989, Press = -1.31611438274843
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   -15384.446   -15384.446   -15512.564   -15512.564    247.85392    247.85392    59475.624    59475.624   -674.81829   -674.81829 
   16000   -15381.135   -15381.135   -15512.955   -15512.955    255.01476    255.01476    59455.503    59455.503   -37.732795   -37.732795 
Loop time of 51.5377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.277     | 51.277     | 51.277     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03902    | 0.03902    | 0.03902    |   0.0 |  0.08
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.20266    | 0.20266    | 0.20266    |   0.0 |  0.39
Other   |            | 0.01872    |            |       |  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:      312042.0 ave      312042 max      312042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312042
Ave neighs/atom = 78.010500
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 = 252.914247941273, Press = -1.61510277669741
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   -15381.135   -15381.135   -15512.955   -15512.955    255.01476    255.01476    59455.503    59455.503   -37.732795   -37.732795 
   17000   -15382.363   -15382.363   -15512.232   -15512.232    251.24051    251.24051    59453.247    59453.247   -98.140479   -98.140479 
Loop time of 52.9748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.715 hours/ns, 18.877 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.628     | 52.628     | 52.628     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058979   | 0.058979   | 0.058979   |   0.0 |  0.11
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24896    | 0.24896    | 0.24896    |   0.0 |  0.47
Other   |            | 0.03868    |            |       |  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:      312024.0 ave      312024 max      312024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312024
Ave neighs/atom = 78.006000
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 = 252.957129682105, Press = -1.12577883492065
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   -15382.363   -15382.363   -15512.232   -15512.232    251.24051    251.24051    59453.247    59453.247   -98.140479   -98.140479 
   18000   -15381.102   -15381.102   -15512.546   -15512.546    254.28604    254.28604    59449.807    59449.807    68.569534    68.569534 
Loop time of 49.6195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.783 hours/ns, 20.153 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.358     | 49.358     | 49.358     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039201   | 0.039201   | 0.039201   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.2037     | 0.2037     | 0.2037     |   0.0 |  0.41
Other   |            | 0.01886    |            |       |  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:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 252.994302601598, Press = -2.8659537452726
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   -15381.102   -15381.102   -15512.546   -15512.546    254.28604    254.28604    59449.807    59449.807    68.569534    68.569534 
   19000   -15385.022   -15385.022   -15514.265   -15514.265    250.02904    250.02904    59480.293    59480.293   -1165.0958   -1165.0958 
Loop time of 48.2768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.410 hours/ns, 20.714 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.016     | 48.016     | 48.016     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079043   | 0.079043   | 0.079043   |   0.0 |  0.16
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.16274    | 0.16274    | 0.16274    |   0.0 |  0.34
Other   |            | 0.01852    |            |       |  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:      312026.0 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.006500
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 = 252.896390505919, Press = -4.17984058116591
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   -15385.022   -15385.022   -15514.265   -15514.265    250.02904    250.02904    59480.293    59480.293   -1165.0958   -1165.0958 
   20000   -15382.944   -15382.944   -15511.377   -15511.377    248.46205    248.46205    59479.046    59479.046   -813.18825   -813.18825 
Loop time of 46.9149 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.842 ns/day, 13.032 hours/ns, 21.315 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.629     | 46.629     | 46.629     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038769   | 0.038769   | 0.038769   |   0.0 |  0.08
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.22854    | 0.22854    | 0.22854    |   0.0 |  0.49
Other   |            | 0.01866    |            |       |  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:      312042.0 ave      312042 max      312042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312042
Ave neighs/atom = 78.010500
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 = 252.909573229563, Press = 0.645717963948645
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   -15382.944   -15382.944   -15511.377   -15511.377    248.46205    248.46205    59479.046    59479.046   -813.18825   -813.18825 
   21000   -15380.692   -15380.692   -15513.277   -15513.277    256.49501    256.49501    59406.374    59406.374    1467.8988    1467.8988 
Loop time of 47.5118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.818 ns/day, 13.198 hours/ns, 21.047 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.211     | 47.211     | 47.211     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03857    | 0.03857    | 0.03857    |   0.0 |  0.08
Output  | 7.06e-05   | 7.06e-05   | 7.06e-05   |   0.0 |  0.00
Modify  | 0.24333    | 0.24333    | 0.24333    |   0.0 |  0.51
Other   |            | 0.01839    |            |       |  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:      312050.0 ave      312050 max      312050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312050
Ave neighs/atom = 78.012500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59452.4009493613

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0