# 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 3.303000025451184*${_u_distance}
variable latticeconst_converted equal 3.303000025451184*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300002545118
Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000
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 (33.030000 33.030000 33.030000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000
pair_coeff * * Ta
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0999600026    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0999600026*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0999600026 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16114.588   -16114.588       -16180       -16180       253.15       253.15      36035.1      36035.1    1938.8364    1938.8364 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.384    36186.384    3228.5038    3228.5038 
Loop time of 42.112 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.052 ns/day, 11.698 hours/ns, 23.746 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    | 41.993     | 41.993     | 41.993     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024739   | 0.024739   | 0.024739   |   0.0 |  0.06
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.08328    | 0.08328    | 0.08328    |   0.0 |  0.20
Other   |            | 0.01069    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.384    36186.384    3228.5038    3228.5038 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60325   -298.60325 
Loop time of 41.4856 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.326     | 41.326     | 41.326     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026362   | 0.026362   | 0.026362   |   0.0 |  0.06
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.12291    | 0.12291    | 0.12291    |   0.0 |  0.30
Other   |            | 0.01074    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4300.00 ave        4300 max        4300 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:      265852.0 ave      265852 max      265852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265852
Ave neighs/atom = 132.92600
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) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60325   -298.60325 
    3000   -16052.298   -16052.298   -16115.005   -16115.005    242.68179    242.68179    36252.284    36252.284    471.28221    471.28221 
Loop time of 40.4777 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.135 ns/day, 11.244 hours/ns, 24.705 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    | 40.338     | 40.338     | 40.338     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026066   | 0.026066   | 0.026066   |   0.0 |  0.06
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.10323    | 0.10323    | 0.10323    |   0.0 |  0.26
Other   |            | 0.0108     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4286.00 ave        4286 max        4286 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:      264884.0 ave      264884 max      264884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264884
Ave neighs/atom = 132.44200
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) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16052.298   -16052.298   -16115.005   -16115.005    242.68179    242.68179    36252.284    36252.284    471.28221    471.28221 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05737    241.05737    36279.004    36279.004   -966.96604   -966.96604 
Loop time of 44.1297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.958 ns/day, 12.258 hours/ns, 22.660 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.881     | 43.881     | 43.881     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096389   | 0.096389   | 0.096389   |   0.0 |  0.22
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.27
Other   |            | 0.031      |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4283.00 ave        4283 max        4283 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:      264784.0 ave      264784 max      264784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264784
Ave neighs/atom = 132.39200
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) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05737    241.05737    36279.004    36279.004   -966.96604   -966.96604 
    5000   -16048.613   -16048.613   -16113.771   -16113.771    252.16901    252.16901    36270.987    36270.987   -244.12093   -244.12093 
Loop time of 44.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.566     | 44.566     | 44.566     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026147   | 0.026147   | 0.026147   |   0.0 |  0.06
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.10482    | 0.10482    | 0.10482    |   0.0 |  0.23
Other   |            | 0.01118    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4241.00 ave        4241 max        4241 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:      264524.0 ave      264524 max      264524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264524
Ave neighs/atom = 132.26200
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 = 257.36335105127, Press = 69.1030698576062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16048.613   -16048.613   -16113.771   -16113.771    252.16901    252.16901    36270.987    36270.987   -244.12093   -244.12093 
    6000   -16052.222   -16052.222   -16116.569   -16116.569    249.03158    249.03158    36238.383    36238.383    1172.9558    1172.9558 
Loop time of 41.6734 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.576 hours/ns, 23.996 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.486     | 41.486     | 41.486     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026342   | 0.026342   | 0.026342   |   0.0 |  0.06
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.1301     | 0.1301     | 0.1301     |   0.0 |  0.31
Other   |            | 0.03097    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4286.00 ave        4286 max        4286 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:      264670.0 ave      264670 max      264670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264670
Ave neighs/atom = 132.33500
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 = 252.889537514029, Press = -33.451544655193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16052.222   -16052.222   -16116.569   -16116.569    249.03158    249.03158    36238.383    36238.383    1172.9558    1172.9558 
    7000   -16048.879   -16048.879   -16115.475   -16115.475    257.73567    257.73567    36280.716    36280.716    -980.5073    -980.5073 
Loop time of 42.6733 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.025 ns/day, 11.854 hours/ns, 23.434 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.508     | 42.508     | 42.508     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026051   | 0.026051   | 0.026051   |   0.0 |  0.06
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.12833    | 0.12833    | 0.12833    |   0.0 |  0.30
Other   |            | 0.01093    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4270.00 ave        4270 max        4270 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:      265354.0 ave      265354 max      265354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265354
Ave neighs/atom = 132.67700
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 = 253.299176403197, Press = 1.09178388118922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16048.879   -16048.879   -16115.475   -16115.475    257.73567    257.73567    36280.716    36280.716    -980.5073    -980.5073 
    8000   -16050.649   -16050.649   -16115.438   -16115.438    250.74189    250.74189    36275.993    36275.993   -716.18505   -716.18505 
Loop time of 41.5537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.079 ns/day, 11.543 hours/ns, 24.065 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.348     | 41.348     | 41.348     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026171   | 0.026171   | 0.026171   |   0.0 |  0.06
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.14825    | 0.14825    | 0.14825    |   0.0 |  0.36
Other   |            | 0.031      |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      264732.0 ave      264732 max      264732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264732
Ave neighs/atom = 132.36600
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 = 252.517753539132, Press = 7.37934269257268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16050.649   -16050.649   -16115.438   -16115.438    250.74189    250.74189    36275.993    36275.993   -716.18505   -716.18505 
    9000   -16052.503   -16052.503   -16116.905   -16116.905    249.24455    249.24455    36244.576    36244.576    557.93119    557.93119 
Loop time of 40.2356 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.147 ns/day, 11.177 hours/ns, 24.854 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.071     | 40.071     | 40.071     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046076   | 0.046076   | 0.046076   |   0.0 |  0.11
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.087655   | 0.087655   | 0.087655   |   0.0 |  0.22
Other   |            | 0.03086    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4263.00 ave        4263 max        4263 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:      264744.0 ave      264744 max      264744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264744
Ave neighs/atom = 132.37200
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 = 252.453889032971, Press = 1.09671177283223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16052.503   -16052.503   -16116.905   -16116.905    249.24455    249.24455    36244.576    36244.576    557.93119    557.93119 
   10000   -16049.898   -16049.898   -16114.332   -16114.332    249.36829    249.36829    36238.544    36238.544     1443.063     1443.063 
Loop time of 40.0596 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.157 ns/day, 11.128 hours/ns, 24.963 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.875     | 39.875     | 39.875     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026112   | 0.026112   | 0.026112   |   0.0 |  0.07
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.12755    | 0.12755    | 0.12755    |   0.0 |  0.32
Other   |            | 0.0309     |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4302.00 ave        4302 max        4302 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:      264866.0 ave      264866 max      264866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264866
Ave neighs/atom = 132.43300
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 = 252.246053597758, Press = -4.35674803852201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16049.898   -16049.898   -16114.332   -16114.332    249.36829    249.36829    36238.544    36238.544     1443.063     1443.063 
   11000   -16053.177   -16053.177   -16117.186   -16117.186    247.72008    247.72008    36274.403    36274.403   -1014.2352   -1014.2352 
Loop time of 42.6251 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.027 ns/day, 11.840 hours/ns, 23.460 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.476     | 42.476     | 42.476     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026622   | 0.026622   | 0.026622   |   0.0 |  0.06
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.11114    | 0.11114    | 0.11114    |   0.0 |  0.26
Other   |            | 0.01094    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4265.00 ave        4265 max        4265 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:      264904.0 ave      264904 max      264904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264904
Ave neighs/atom = 132.45200
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 = 252.145645710863, Press = -8.83911096664079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16053.177   -16053.177   -16117.186   -16117.186    247.72008    247.72008    36274.403    36274.403   -1014.2352   -1014.2352 
   12000   -16049.672   -16049.672   -16116.817   -16116.817    259.85833    259.85833    36297.942    36297.942   -2042.9384   -2042.9384 
Loop time of 40.5247 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.132 ns/day, 11.257 hours/ns, 24.676 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    | 40.372     | 40.372     | 40.372     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027068   | 0.027068   | 0.027068   |   0.0 |  0.07
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.1148     | 0.1148     | 0.1148     |   0.0 |  0.28
Other   |            | 0.01108    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4251.00 ave        4251 max        4251 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:      264806.0 ave      264806 max      264806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264806
Ave neighs/atom = 132.40300
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 = 251.961137564132, Press = 1.84088400882324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16049.672   -16049.672   -16116.817   -16116.817    259.85833    259.85833    36297.942    36297.942   -2042.9384   -2042.9384 
   13000   -16049.809   -16049.809   -16116.674   -16116.674    258.77768    258.77768    36239.733    36239.733     979.1113     979.1113 
Loop time of 41.2938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.092 ns/day, 11.470 hours/ns, 24.217 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.166     | 41.166     | 41.166     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026535   | 0.026535   | 0.026535   |   0.0 |  0.06
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.089682   | 0.089682   | 0.089682   |   0.0 |  0.22
Other   |            | 0.01142    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4262.00 ave        4262 max        4262 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:      264604.0 ave      264604 max      264604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264604
Ave neighs/atom = 132.30200
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 = 251.972242258318, Press = 2.53709608247913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16049.809   -16049.809   -16116.674   -16116.674    258.77768    258.77768    36239.733    36239.733     979.1113     979.1113 
   14000   -16049.753   -16049.753   -16116.698   -16116.698    259.08088    259.08088    36239.837    36239.837    1038.3089    1038.3089 
Loop time of 39.7632 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.173 ns/day, 11.045 hours/ns, 25.149 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.561     | 39.561     | 39.561     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026037   | 0.026037   | 0.026037   |   0.0 |  0.07
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.12966    | 0.12966    | 0.12966    |   0.0 |  0.33
Other   |            | 0.0461     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4284.00 ave        4284 max        4284 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:      265312.0 ave      265312 max      265312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265312
Ave neighs/atom = 132.65600
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 = 252.343267820759, Press = -3.98071819481017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16049.753   -16049.753   -16116.698   -16116.698    259.08088    259.08088    36239.837    36239.837    1038.3089    1038.3089 
   15000   -16051.027   -16051.027   -16116.031   -16116.031    251.57215    251.57215    36285.147    36285.147   -1302.0691   -1302.0691 
Loop time of 42.7423 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.547     | 42.547     | 42.547     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066177   | 0.066177   | 0.066177   |   0.0 |  0.15
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.11814    | 0.11814    | 0.11814    |   0.0 |  0.28
Other   |            | 0.01114    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4271.00 ave        4271 max        4271 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:      265084.0 ave      265084 max      265084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265084
Ave neighs/atom = 132.54200
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 = 252.474032567289, Press = -1.69842267621097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16051.027   -16051.027   -16116.031   -16116.031    251.57215    251.57215    36285.147    36285.147   -1302.0691   -1302.0691 
   16000    -16048.03    -16048.03   -16114.627   -16114.627    257.74058    257.74058    36247.868    36247.868     1076.802     1076.802 
Loop time of 41.4992 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.528 hours/ns, 24.097 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.335     | 41.335     | 41.335     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045816   | 0.045816   | 0.045816   |   0.0 |  0.11
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.087635   | 0.087635   | 0.087635   |   0.0 |  0.21
Other   |            | 0.03099    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4213.00 ave        4213 max        4213 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:      264960.0 ave      264960 max      264960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264960
Ave neighs/atom = 132.48000
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 = 252.745349918206, Press = 0.491812974548799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16048.03    -16048.03   -16114.627   -16114.627    257.74058    257.74058    36247.868    36247.868     1076.802     1076.802 
   17000   -16050.905   -16050.905   -16116.505   -16116.505    253.87975    253.87975    36243.541    36243.541     961.5553     961.5553 
Loop time of 45.1267 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.915 ns/day, 12.535 hours/ns, 22.160 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.904     | 44.904     | 44.904     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036524   | 0.036524   | 0.036524   |   0.0 |  0.08
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.17551    | 0.17551    | 0.17551    |   0.0 |  0.39
Other   |            | 0.01092    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4244.00 ave        4244 max        4244 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:      264916.0 ave      264916 max      264916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264916
Ave neighs/atom = 132.45800
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 = 252.837456666443, Press = -2.97505245361746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16050.905   -16050.905   -16116.505   -16116.505    253.87975    253.87975    36243.541    36243.541     961.5553     961.5553 
   18000   -16047.776   -16047.776   -16116.243   -16116.243    264.97686    264.97686    36304.235    36304.235   -2016.2345   -2016.2345 
Loop time of 43.9191 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.721     | 43.721     | 43.721     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026375   | 0.026375   | 0.026375   |   0.0 |  0.06
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.27
Other   |            | 0.05098    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4266.00 ave        4266 max        4266 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:      265024.0 ave      265024 max      265024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265024
Ave neighs/atom = 132.51200
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 = 252.858524427868, Press = -0.828887003469911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16047.776   -16047.776   -16116.243   -16116.243    264.97686    264.97686    36304.235    36304.235   -2016.2345   -2016.2345 
   19000   -16050.619   -16050.619   -16116.479   -16116.479    254.88686    254.88686    36265.569    36265.569   -348.23463   -348.23463 
Loop time of 40.8562 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.115 ns/day, 11.349 hours/ns, 24.476 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.731     | 40.731     | 40.731     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026108   | 0.026108   | 0.026108   |   0.0 |  0.06
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.08805    | 0.08805    | 0.08805    |   0.0 |  0.22
Other   |            | 0.01086    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4251.00 ave        4251 max        4251 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:      264544.0 ave      264544 max      264544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264544
Ave neighs/atom = 132.27200
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 = 252.935543533195, Press = 4.08108109778265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16050.619   -16050.619   -16116.479   -16116.479    254.88686    254.88686    36265.569    36265.569   -348.23463   -348.23463 
   20000   -16051.919   -16051.919   -16117.325   -16117.325    253.12656    253.12656    36247.196    36247.196    409.77096    409.77096 
Loop time of 44.1085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.959 ns/day, 12.252 hours/ns, 22.671 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.981     | 43.981     | 43.981     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026472   | 0.026472   | 0.026472   |   0.0 |  0.06
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.089873   | 0.089873   | 0.089873   |   0.0 |  0.20
Other   |            | 0.01096    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4260.00 ave        4260 max        4260 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:      265020.0 ave      265020 max      265020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265020
Ave neighs/atom = 132.51000
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 = 252.836333368805, Press = 0.894167647780185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16051.919   -16051.919   -16117.325   -16117.325    253.12656    253.12656    36247.196    36247.196    409.77096    409.77096 
   21000    -16052.01    -16052.01   -16117.601   -16117.601    253.84164    253.84164    36244.899    36244.899     545.8089     545.8089 
Loop time of 43.7818 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.973 ns/day, 12.162 hours/ns, 22.841 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.575     | 43.575     | 43.575     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026228   | 0.026228   | 0.026228   |   0.0 |  0.06
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.30
Other   |            | 0.05114    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4232.00 ave        4232 max        4232 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:      265296.0 ave      265296 max      265296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265296
Ave neighs/atom = 132.64800
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 = 252.815783865099, Press = -2.42217673809911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -16052.01    -16052.01   -16117.601   -16117.601    253.84164    253.84164    36244.899    36244.899     545.8089     545.8089 
   22000   -16051.729   -16051.729   -16117.095   -16117.095    252.97342    252.97342    36266.031    36266.031   -560.79614   -560.79614 
Loop time of 37.9031 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.279 ns/day, 10.529 hours/ns, 26.383 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.738     | 37.738     | 37.738     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02588    | 0.02588    | 0.02588    |   0.0 |  0.07
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.12796    | 0.12796    | 0.12796    |   0.0 |  0.34
Other   |            | 0.01079    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4263.00 ave        4263 max        4263 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:      265160.0 ave      265160 max      265160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265160
Ave neighs/atom = 132.58000
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 = 252.816609443872, Press = 0.45571434546173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16051.729   -16051.729   -16117.095   -16117.095    252.97342    252.97342    36266.031    36266.031   -560.79614   -560.79614 
   23000   -16047.907   -16047.907   -16115.985   -16115.985     263.4694     263.4694    36271.887    36271.887   -527.05339   -527.05339 
Loop time of 37.5017 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.304 ns/day, 10.417 hours/ns, 26.665 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.292     | 37.292     | 37.292     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046374   | 0.046374   | 0.046374   |   0.0 |  0.12
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.15269    | 0.15269    | 0.15269    |   0.0 |  0.41
Other   |            | 0.01087    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4253.00 ave        4253 max        4253 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:      264922.0 ave      264922 max      264922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264922
Ave neighs/atom = 132.46100
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 = 252.932549143624, Press = 0.0661340871557802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16047.907   -16047.907   -16115.985   -16115.985     263.4694     263.4694    36271.887    36271.887   -527.05339   -527.05339 
   24000   -16052.214   -16052.214   -16117.435   -16117.435    252.41216    252.41216     36240.82     36240.82    772.30467    772.30467 
Loop time of 36.2539 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.383 ns/day, 10.071 hours/ns, 27.583 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.099     | 36.099     | 36.099     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056181   | 0.056181   | 0.056181   |   0.0 |  0.15
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.08789    | 0.08789    | 0.08789    |   0.0 |  0.24
Other   |            | 0.01089    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4303.00 ave        4303 max        4303 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:      264698.0 ave      264698 max      264698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264698
Ave neighs/atom = 132.34900
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
36260.7677880902

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0