# 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 4.097743973135948*${_u_distance}
variable latticeconst_converted equal 4.097743973135948*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09774397313595
Lattice spacing in x,y,z = 4.09774 4.09774 4.09774
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0148048 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68807.2911565472    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68807.2911565472*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68807.2911565472 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 = 8.98338
  ghost atom cutoff = 8.98338
  binsize = 4.49169, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.98338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11129.425   -11129.425   -11291.296   -11291.296       313.15       313.15    68807.291    68807.291    2512.7311    2512.7311 
    1000   -10953.091   -10953.091   -11122.153   -11122.153    327.06025    327.06025    69693.041    69693.041    -1152.667    -1152.667 
Loop time of 29.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.203 hours/ns, 33.863 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.974     | 28.974     | 28.974     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1545     | 0.1545     | 0.1545     |   0.0 |  0.52
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.3155     | 0.3155     | 0.3155     |   0.0 |  1.07
Other   |            | 0.08654    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10953.091   -10953.091   -11122.153   -11122.153    327.06025    327.06025    69693.041    69693.041    -1152.667    -1152.667 
    2000   -10969.523   -10969.523   -11127.515   -11127.515    305.64601    305.64601     69581.41     69581.41  -0.36102056  -0.36102056 
Loop time of 29.6036 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.223 hours/ns, 33.780 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.96      | 28.96      | 28.96      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13412    | 0.13412    | 0.13412    |   0.0 |  0.45
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.45282    | 0.45282    | 0.45282    |   0.0 |  1.53
Other   |            | 0.05672    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704702 ave 704702 max 704702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704702
Ave neighs/atom = 176.175
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10969.523   -10969.523   -11127.515   -11127.515    305.64601    305.64601     69581.41     69581.41  -0.36102056  -0.36102056 
    3000   -10961.134   -10961.134   -11127.863   -11127.863    322.54898    322.54898     69587.51     69587.51     33.65653     33.65653 
Loop time of 30.2665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.855 ns/day, 8.407 hours/ns, 33.040 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.64      | 29.64      | 29.64      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13819    | 0.13819    | 0.13819    |   0.0 |  0.46
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.43478    | 0.43478    | 0.43478    |   0.0 |  1.44
Other   |            | 0.05367    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704972 ave 704972 max 704972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704972
Ave neighs/atom = 176.243
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10961.134   -10961.134   -11127.863   -11127.863    322.54898    322.54898     69587.51     69587.51     33.65653     33.65653 
    4000   -10963.801   -10963.801   -11126.553   -11126.553    314.85375    314.85375    69560.782    69560.782    378.03712    378.03712 
Loop time of 30.7245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.535 hours/ns, 32.547 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.144     | 30.144     | 30.144     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11092    | 0.11092    | 0.11092    |   0.0 |  0.36
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.4154     | 0.4154     | 0.4154     |   0.0 |  1.35
Other   |            | 0.05374    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704938 ave 704938 max 704938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704938
Ave neighs/atom = 176.234
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10963.801   -10963.801   -11126.553   -11126.553    314.85375    314.85375    69560.782    69560.782    378.03712    378.03712 
    5000   -10965.686   -10965.686   -11126.481   -11126.481    311.06904    311.06904    69674.315    69674.315    -1291.588    -1291.588 
Loop time of 29.3438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.944 ns/day, 8.151 hours/ns, 34.079 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.813     | 28.813     | 28.813     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093615   | 0.093615   | 0.093615   |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.41002    | 0.41002    | 0.41002    |   0.0 |  1.40
Other   |            | 0.02764    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705018 ave 705018 max 705018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705018
Ave neighs/atom = 176.255
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 = 315.082547519115, Press = 216.352807827142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10965.686   -10965.686   -11126.481   -11126.481    311.06904    311.06904    69674.315    69674.315    -1291.588    -1291.588 
    6000   -10962.707   -10962.707   -11127.211   -11127.211    318.24353    318.24353    69485.079    69485.079    1459.3563    1459.3563 
Loop time of 28.4085 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.891 hours/ns, 35.201 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.871     | 27.871     | 27.871     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12448    | 0.12448    | 0.12448    |   0.0 |  0.44
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.38391    | 0.38391    | 0.38391    |   0.0 |  1.35
Other   |            | 0.02934    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704664 ave 704664 max 704664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704664
Ave neighs/atom = 176.166
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 = 312.541731815256, Press = -5.28118326005439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10962.707   -10962.707   -11127.211   -11127.211    318.24353    318.24353    69485.079    69485.079    1459.3563    1459.3563 
    7000   -10965.193   -10965.193   -11128.549   -11128.549    316.02365    316.02365        69639        69639   -819.71684   -819.71684 
Loop time of 26.2962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.305 hours/ns, 38.028 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.781     | 25.781     | 25.781     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1266     | 0.1266     | 0.1266     |   0.0 |  0.48
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.36111    | 0.36111    | 0.36111    |   0.0 |  1.37
Other   |            | 0.02735    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705132 ave 705132 max 705132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705132
Ave neighs/atom = 176.283
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 = 313.047071071792, Press = 18.8239468480095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10965.193   -10965.193   -11128.549   -11128.549    316.02365    316.02365        69639        69639   -819.71684   -819.71684 
    8000   -10964.555   -10964.555   -11127.269   -11127.269    314.78232    314.78232    69562.391    69562.391    309.24656    309.24656 
Loop time of 26.2154 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.296 ns/day, 7.282 hours/ns, 38.146 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.662     | 25.662     | 25.662     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12412    | 0.12412    | 0.12412    |   0.0 |  0.47
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.38996    | 0.38996    | 0.38996    |   0.0 |  1.49
Other   |            | 0.03977    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704742 ave 704742 max 704742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704742
Ave neighs/atom = 176.185
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 = 313.095642126723, Press = -1.10974715042756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10964.555   -10964.555   -11127.269   -11127.269    314.78232    314.78232    69562.391    69562.391    309.24656    309.24656 
    9000   -10965.766   -10965.766   -11127.847   -11127.847    313.55703    313.55703    69598.575    69598.575   -248.83717   -248.83717 
Loop time of 25.6576 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.367 ns/day, 7.127 hours/ns, 38.975 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.156     | 25.156     | 25.156     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13136    | 0.13136    | 0.13136    |   0.0 |  0.51
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3425     | 0.3425     | 0.3425     |   0.0 |  1.33
Other   |            | 0.02753    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705112 ave 705112 max 705112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705112
Ave neighs/atom = 176.278
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 = 313.031321573406, Press = 9.28409079277242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10965.766   -10965.766   -11127.847   -11127.847    313.55703    313.55703    69598.575    69598.575   -248.83717   -248.83717 
   10000   -10960.362   -10960.362   -11125.269   -11125.269    319.02404    319.02404    69612.103    69612.103    -236.9586    -236.9586 
Loop time of 27.9987 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.086 ns/day, 7.777 hours/ns, 35.716 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.484     | 27.484     | 27.484     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15695    | 0.15695    | 0.15695    |   0.0 |  0.56
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 0.33003    | 0.33003    | 0.33003    |   0.0 |  1.18
Other   |            | 0.02712    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704756 ave 704756 max 704756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704756
Ave neighs/atom = 176.189
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 = 313.286597537782, Press = -0.779441151446012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10960.362   -10960.362   -11125.269   -11125.269    319.02404    319.02404    69612.103    69612.103    -236.9586    -236.9586 
   11000   -10967.817   -10967.817   -11127.426   -11127.426    308.77296    308.77296    69539.874    69539.874    579.43463    579.43463 
Loop time of 23.5736 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.665 ns/day, 6.548 hours/ns, 42.420 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.124     | 23.124     | 23.124     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13686    | 0.13686    | 0.13686    |   0.0 |  0.58
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.28596    | 0.28596    | 0.28596    |   0.0 |  1.21
Other   |            | 0.02715    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704848 ave 704848 max 704848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704848
Ave neighs/atom = 176.212
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 = 313.146547899463, Press = 5.48186387455061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10967.817   -10967.817   -11127.426   -11127.426    308.77296    308.77296    69539.874    69539.874    579.43463    579.43463 
   12000   -10961.823   -10961.823    -11124.21    -11124.21    314.14707    314.14707     69630.97     69630.97   -508.56941   -508.56941 
Loop time of 35.5941 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.427 ns/day, 9.887 hours/ns, 28.095 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.902     | 34.902     | 34.902     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20094    | 0.20094    | 0.20094    |   0.0 |  0.56
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.46376    | 0.46376    | 0.46376    |   0.0 |  1.30
Other   |            | 0.02757    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705178 ave 705178 max 705178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705178
Ave neighs/atom = 176.294
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 = 313.36342288002, Press = -0.87856685191018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10961.823   -10961.823    -11124.21    -11124.21    314.14707    314.14707     69630.97     69630.97   -508.56941   -508.56941 
   13000   -10966.573   -10966.573   -11127.148   -11127.148    310.64408    310.64408    69496.931    69496.931    1221.9021    1221.9021 
Loop time of 27.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.150 ns/day, 7.620 hours/ns, 36.455 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.911     | 26.911     | 26.911     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.44
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.35429    | 0.35429    | 0.35429    |   0.0 |  1.29
Other   |            | 0.04517    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704766 ave 704766 max 704766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704766
Ave neighs/atom = 176.191
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 = 313.47580274776, Press = 4.65642071092549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10966.573   -10966.573   -11127.148   -11127.148    310.64408    310.64408    69496.931    69496.931    1221.9021    1221.9021 
   14000   -10968.363   -10968.363   -11129.084   -11129.084    310.92527    310.92527    69703.302    69703.302   -1810.3252   -1810.3252 
Loop time of 26.2002 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.298 ns/day, 7.278 hours/ns, 38.168 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.668     | 25.668     | 25.668     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1062     | 0.1062     | 0.1062     |   0.0 |  0.41
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38098    | 0.38098    | 0.38098    |   0.0 |  1.45
Other   |            | 0.04448    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705146 ave 705146 max 705146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705146
Ave neighs/atom = 176.286
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 = 313.487639974557, Press = -0.352289348221729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10968.363   -10968.363   -11129.084   -11129.084    310.92527    310.92527    69703.302    69703.302   -1810.3252   -1810.3252 
   15000   -10960.211   -10960.211   -11124.847   -11124.847    318.50072    318.50072    69524.515    69524.515    1019.7307    1019.7307 
Loop time of 22.3685 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.706 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.916     | 21.916     | 21.916     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12577    | 0.12577    | 0.12577    |   0.0 |  0.56
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.29932    | 0.29932    | 0.29932    |   0.0 |  1.34
Other   |            | 0.02707    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704550 ave 704550 max 704550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704550
Ave neighs/atom = 176.137
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 = 313.553898744086, Press = 3.07504380965406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10960.211   -10960.211   -11124.847   -11124.847    318.50072    318.50072    69524.515    69524.515    1019.7307    1019.7307 
   16000   -10962.897   -10962.897    -11122.34    -11122.34    308.45184    308.45184    69643.784    69643.784   -607.16958   -607.16958 
Loop time of 21.0036 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.114 ns/day, 5.834 hours/ns, 47.611 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.572     | 20.572     | 20.572     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071093   | 0.071093   | 0.071093   |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.33336    | 0.33336    | 0.33336    |   0.0 |  1.59
Other   |            | 0.02726    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704974 ave 704974 max 704974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704974
Ave neighs/atom = 176.244
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 = 313.621319351065, Press = 1.79806223390764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10962.897   -10962.897    -11122.34    -11122.34    308.45184    308.45184    69643.784    69643.784   -607.16958   -607.16958 
   17000   -10966.733   -10966.733   -11126.542   -11126.542    309.16114    309.16114    69533.824    69533.824    710.23004    710.23004 
Loop time of 19.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.337 ns/day, 5.534 hours/ns, 50.198 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.501     | 19.501     | 19.501     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09661    | 0.09661    | 0.09661    |   0.0 |  0.48
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.29648    | 0.29648    | 0.29648    |   0.0 |  1.49
Other   |            | 0.02735    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704854 ave 704854 max 704854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704854
Ave neighs/atom = 176.214
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 = 313.606401366443, Press = 0.617057835643293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10966.733   -10966.733   -11126.542   -11126.542    309.16114    309.16114    69533.824    69533.824    710.23004    710.23004 
   18000   -10959.716   -10959.716   -11125.801   -11125.801    321.30232    321.30232    69658.446    69658.446   -917.00651   -917.00651 
Loop time of 16.1581 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.347 ns/day, 4.488 hours/ns, 61.889 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.834     | 15.834     | 15.834     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070024   | 0.070024   | 0.070024   |   0.0 |  0.43
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.22717    | 0.22717    | 0.22717    |   0.0 |  1.41
Other   |            | 0.02711    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705008 ave 705008 max 705008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705008
Ave neighs/atom = 176.252
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 = 313.686201176559, Press = 2.18854285775415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10959.716   -10959.716   -11125.801   -11125.801    321.30232    321.30232    69658.446    69658.446   -917.00651   -917.00651 
   19000   -10964.571   -10964.571   -11126.254   -11126.254    312.78722    312.78722    69506.734    69506.734    1157.9687    1157.9687 
Loop time of 19.4527 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.442 ns/day, 5.404 hours/ns, 51.407 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    | 19.113     | 19.113     | 19.113     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070421   | 0.070421   | 0.070421   |   0.0 |  0.36
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.24212    | 0.24212    | 0.24212    |   0.0 |  1.24
Other   |            | 0.02708    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704664 ave 704664 max 704664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704664
Ave neighs/atom = 176.166
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 = 313.788045578372, Press = -0.944477766768668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10964.571   -10964.571   -11126.254   -11126.254    312.78722    312.78722    69506.734    69506.734    1157.9687    1157.9687 
   20000   -10961.207   -10961.207   -11126.154   -11126.154     319.1013     319.1013    69666.844    69666.844   -1045.2785   -1045.2785 
Loop time of 23.7483 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.638 ns/day, 6.597 hours/ns, 42.108 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.246     | 23.246     | 23.246     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10976    | 0.10976    | 0.10976    |   0.0 |  0.46
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.36576    | 0.36576    | 0.36576    |   0.0 |  1.54
Other   |            | 0.0271     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705064 ave 705064 max 705064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705064
Ave neighs/atom = 176.266
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 = 313.800605579415, Press = 4.85619133799361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10961.207   -10961.207   -11126.154   -11126.154     319.1013     319.1013    69666.844    69666.844   -1045.2785   -1045.2785 
   21000   -10961.039   -10961.039   -11121.555   -11121.555    310.52982    310.52982    69579.819    69579.819    344.73501    344.73501 
Loop time of 20.7644 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.161 ns/day, 5.768 hours/ns, 48.159 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.317     | 20.317     | 20.317     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11176    | 0.11176    | 0.11176    |   0.0 |  0.54
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30769    | 0.30769    | 0.30769    |   0.0 |  1.48
Other   |            | 0.02783    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704690 ave 704690 max 704690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704690
Ave neighs/atom = 176.173
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 = 313.71023752164, Press = -0.255801604816201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10961.039   -10961.039   -11121.555   -11121.555    310.52982    310.52982    69579.819    69579.819    344.73501    344.73501 
   22000   -10968.039   -10968.039   -11126.928   -11126.928     307.3813     307.3813    69574.158    69574.158    111.05752    111.05752 
Loop time of 19.3174 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.473 ns/day, 5.366 hours/ns, 51.767 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.923     | 18.923     | 18.923     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071723   | 0.071723   | 0.071723   |   0.0 |  0.37
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.29497    | 0.29497    | 0.29497    |   0.0 |  1.53
Other   |            | 0.02774    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704964 ave 704964 max 704964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704964
Ave neighs/atom = 176.241
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 = 313.764503617336, Press = 1.60148031528946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10968.039   -10968.039   -11126.928   -11126.928     307.3813     307.3813    69574.158    69574.158    111.05752    111.05752 
   23000   -10965.453   -10965.453   -11123.497   -11123.497    305.74676    305.74676    69599.708    69599.708   -95.491131   -95.491131 
Loop time of 22.0864 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.912 ns/day, 6.135 hours/ns, 45.277 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    | 21.678     | 21.678     | 21.678     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071507   | 0.071507   | 0.071507   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30943    | 0.30943    | 0.30943    |   0.0 |  1.40
Other   |            | 0.02744    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704816 ave 704816 max 704816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704816
Ave neighs/atom = 176.204
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 = 313.667764390353, Press = 0.934988142701001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10965.453   -10965.453   -11123.497   -11123.497    305.74676    305.74676    69599.708    69599.708   -95.491131   -95.491131 
   24000   -10966.264   -10966.264   -11125.798   -11125.798    308.63006    308.63006    69560.978    69560.978      328.261      328.261 
Loop time of 20.0388 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.312 ns/day, 5.566 hours/ns, 49.903 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.636     | 19.636     | 19.636     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085938   | 0.085938   | 0.085938   |   0.0 |  0.43
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26516    | 0.26516    | 0.26516    |   0.0 |  1.32
Other   |            | 0.05183    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704968 ave 704968 max 704968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704968
Ave neighs/atom = 176.242
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 = 313.602931270749, Press = 1.4515620234112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10966.264   -10966.264   -11125.798   -11125.798    308.63006    308.63006    69560.978    69560.978      328.261      328.261 
   25000   -10962.405   -10962.405   -11124.252   -11124.252    313.10395    313.10395    69650.086    69650.086   -802.81535   -802.81535 
Loop time of 20.6775 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.744 hours/ns, 48.362 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.232     | 20.232     | 20.232     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084002   | 0.084002   | 0.084002   |   0.0 |  0.41
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30803    | 0.30803    | 0.30803    |   0.0 |  1.49
Other   |            | 0.05335    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705154 ave 705154 max 705154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705154
Ave neighs/atom = 176.288
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 = 313.540904843186, Press = 0.261411068672503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10962.405   -10962.405   -11124.252   -11124.252    313.10395    313.10395    69650.086    69650.086   -802.81535   -802.81535 
   26000   -10969.159   -10969.159    -11128.69    -11128.69    308.62406    308.62406    69510.713    69510.713    919.97998    919.97998 
Loop time of 24.3991 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.541 ns/day, 6.778 hours/ns, 40.985 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.91      | 23.91      | 23.91      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13515    | 0.13515    | 0.13515    |   0.0 |  0.55
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.32691    | 0.32691    | 0.32691    |   0.0 |  1.34
Other   |            | 0.02694    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704844 ave 704844 max 704844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704844
Ave neighs/atom = 176.211
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 = 313.463782316774, Press = 0.728505192038149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10969.159   -10969.159    -11128.69    -11128.69    308.62406    308.62406    69510.713    69510.713    919.97998    919.97998 
   27000   -10962.417   -10962.417   -11123.455   -11123.455    311.53884    311.53884    69653.431    69653.431    -798.8229    -798.8229 
Loop time of 19.9139 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.339 ns/day, 5.532 hours/ns, 50.216 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.55      | 19.55      | 19.55      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071253   | 0.071253   | 0.071253   |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26564    | 0.26564    | 0.26564    |   0.0 |  1.33
Other   |            | 0.02733    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705076 ave 705076 max 705076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705076
Ave neighs/atom = 176.269
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 = 313.37939003908, Press = 2.12258340118631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10962.417   -10962.417   -11123.455   -11123.455    311.53884    311.53884    69653.431    69653.431    -798.8229    -798.8229 
   28000   -10968.617   -10968.617   -11128.252   -11128.252    308.82585    308.82585    69528.332    69528.332    702.22589    702.22589 
Loop time of 19.0676 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.531 ns/day, 5.297 hours/ns, 52.445 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.739     | 18.739     | 18.739     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071426   | 0.071426   | 0.071426   |   0.0 |  0.37
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.23073    | 0.23073    | 0.23073    |   0.0 |  1.21
Other   |            | 0.02691    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704776 ave 704776 max 704776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704776
Ave neighs/atom = 176.194
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 = 313.288219164481, Press = -1.105653445313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10968.617   -10968.617   -11128.252   -11128.252    308.82585    308.82585    69528.332    69528.332    702.22589    702.22589 
   29000   -10962.772   -10962.772   -11123.022   -11123.022    310.01355    310.01355    69598.136    69598.136    15.913203    15.913203 
Loop time of 21.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.050 ns/day, 5.926 hours/ns, 46.872 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.921     | 20.921     | 20.921     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07477    | 0.07477    | 0.07477    |   0.0 |  0.35
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31258    | 0.31258    | 0.31258    |   0.0 |  1.47
Other   |            | 0.02693    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  705074 ave 705074 max 705074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705074
Ave neighs/atom = 176.268
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 = 313.216666424336, Press = 1.91394552315076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10962.772   -10962.772   -11123.022   -11123.022    310.01355    310.01355    69598.136    69598.136    15.913203    15.913203 
   30000   -10968.878   -10968.878   -11130.154   -11130.154    311.99822    311.99822    69582.137    69582.137   -112.78424   -112.78424 
Loop time of 20.4557 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.224 ns/day, 5.682 hours/ns, 48.886 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.013     | 20.013     | 20.013     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10117    | 0.10117    | 0.10117    |   0.0 |  0.49
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3145     | 0.3145     | 0.3145     |   0.0 |  1.54
Other   |            | 0.02676    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704974 ave 704974 max 704974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704974
Ave neighs/atom = 176.244
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
69588.0070041516

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0