# 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 3.146558970212937*${_u_distance}
variable latticeconst_converted equal 3.146558970212937*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655897021294
Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590
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 (31.465590 31.465590 31.465590)
  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 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_000
pair_coeff * * Mo
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5559995522    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5559995522/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5559995522/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5559995522/(1*1*${_u_distance})
variable      V0_metal equal 31153.5559995522/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5559995522*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5559995522 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13549.42    -13549.42       -13620       -13620       273.15       273.15    31153.556    31153.556    2419.8511    2419.8511 
    1000    -13477.19    -13477.19   -13555.159   -13555.159    301.74636    301.74636    31261.825    31261.825    2457.9557    2457.9557 
Loop time of 28.4388 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.038 ns/day, 7.900 hours/ns, 35.163 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.301     | 28.301     | 28.301     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025159   | 0.025159   | 0.025159   |   0.0 |  0.09
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.10226    | 0.10226    | 0.10226    |   0.0 |  0.36
Other   |            | 0.01071    |            |       |  0.04

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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13477.19    -13477.19   -13555.159   -13555.159    301.74636    301.74636    31261.825    31261.825    2457.9557    2457.9557 
    2000   -13475.798   -13475.798   -13547.037   -13547.037    275.70329    275.70329    31271.943    31271.943    2975.2505    2975.2505 
Loop time of 30.2688 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.854 ns/day, 8.408 hours/ns, 33.037 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.148     | 30.148     | 30.148     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025926   | 0.025926   | 0.025926   |   0.0 |  0.09
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.083732   | 0.083732   | 0.083732   |   0.0 |  0.28
Other   |            | 0.01094    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13475.798   -13475.798   -13547.037   -13547.037    275.70329    275.70329    31271.943    31271.943    2975.2505    2975.2505 
    3000   -13478.957   -13478.957   -13547.341   -13547.341    264.65222    264.65222    31278.949    31278.949    1881.6007    1881.6007 
Loop time of 32.2414 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.04      | 32.04      | 32.04      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025288   | 0.025288   | 0.025288   |   0.0 |  0.08
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.16529    | 0.16529    | 0.16529    |   0.0 |  0.51
Other   |            | 0.01081    |            |       |  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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13478.957   -13478.957   -13547.341   -13547.341    264.65222    264.65222    31278.949    31278.949    1881.6007    1881.6007 
    4000   -13475.231   -13475.231   -13545.016   -13545.016    270.07625    270.07625    31291.288    31291.288    1163.3194    1163.3194 
Loop time of 33.4428 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.584 ns/day, 9.290 hours/ns, 29.902 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.259     | 33.259     | 33.259     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086947   | 0.086947   | 0.086947   |   0.0 |  0.26
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.085589   | 0.085589   | 0.085589   |   0.0 |  0.26
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:        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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13475.231   -13475.231   -13545.016   -13545.016    270.07625    270.07625    31291.288    31291.288    1163.3194    1163.3194 
    5000   -13479.371   -13479.371   -13546.566   -13546.566    260.05428    260.05428    31287.275    31287.275     953.3978     953.3978 
Loop time of 31.2749 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.114     | 31.114     | 31.114     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025449   | 0.025449   | 0.025449   |   0.0 |  0.08
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.12431    | 0.12431    | 0.12431    |   0.0 |  0.40
Other   |            | 0.01073    |            |       |  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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.445955109757, Press = -18.3822227784819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13479.371   -13479.371   -13546.566   -13546.566    260.05428    260.05428    31287.275    31287.275     953.3978     953.3978 
    6000     -13475.5     -13475.5   -13549.993   -13549.993    288.29517    288.29517    31283.443    31283.443    1266.9396    1266.9396 
Loop time of 30.3361 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.848 ns/day, 8.427 hours/ns, 32.964 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.193     | 30.193     | 30.193     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045595   | 0.045595   | 0.045595   |   0.0 |  0.15
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.086861   | 0.086861   | 0.086861   |   0.0 |  0.29
Other   |            | 0.01081    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.641696436861, Press = 18.43542286878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -13475.5     -13475.5   -13549.993   -13549.993    288.29517    288.29517    31283.443    31283.443    1266.9396    1266.9396 
    7000   -13477.173   -13477.173   -13546.591   -13546.591    268.65235    268.65235    31293.197    31293.197    751.96948    751.96948 
Loop time of 28.5671 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.423     | 28.423     | 28.423     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025508   | 0.025508   | 0.025508   |   0.0 |  0.09
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.10812    | 0.10812    | 0.10812    |   0.0 |  0.38
Other   |            | 0.01068    |            |       |  0.04

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 272.731179503011, Press = 13.1485303413165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13477.173   -13477.173   -13546.591   -13546.591    268.65235    268.65235    31293.197    31293.197    751.96948    751.96948 
    8000   -13478.967   -13478.967   -13548.386   -13548.386    268.65924    268.65924    31299.855    31299.855    15.118984    15.118984 
Loop time of 28.5062 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.373     | 28.373     | 28.373     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025425   | 0.025425   | 0.025425   |   0.0 |  0.09
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.096904   | 0.096904   | 0.096904   |   0.0 |  0.34
Other   |            | 0.01064    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.476575346036, Press = -1.37981795980579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13478.967   -13478.967   -13548.386   -13548.386    268.65924    268.65924    31299.855    31299.855    15.118984    15.118984 
    9000   -13476.952   -13476.952   -13547.141   -13547.141    271.63821    271.63821    31308.086    31308.086   -370.17194   -370.17194 
Loop time of 27.8855 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.098 ns/day, 7.746 hours/ns, 35.861 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.734     | 27.734     | 27.734     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025588   | 0.025588   | 0.025588   |   0.0 |  0.09
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.41
Other   |            | 0.01333    |            |       |  0.05

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 272.328483715177, Press = -2.6927145417278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13476.952   -13476.952   -13547.141   -13547.141    271.63821    271.63821    31308.086    31308.086   -370.17194   -370.17194 
   10000   -13481.877   -13481.877   -13549.931   -13549.931    263.37523    263.37523    31301.586    31301.586   -275.02259   -275.02259 
Loop time of 26.4225 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.270 ns/day, 7.340 hours/ns, 37.847 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.3       | 26.3       | 26.3       |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02542    | 0.02542    | 0.02542    |   0.0 |  0.10
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.08658    | 0.08658    | 0.08658    |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.04

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:      127986.0 ave      127986 max      127986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127986
Ave neighs/atom = 63.993000
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 = 272.177103392262, Press = -4.3854418720131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13481.877   -13481.877   -13549.931   -13549.931    263.37523    263.37523    31301.586    31301.586   -275.02259   -275.02259 
   11000   -13477.232   -13477.232   -13548.744   -13548.744    276.75716    276.75716    31307.473    31307.473   -618.37361   -618.37361 
Loop time of 29.293 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.950 ns/day, 8.137 hours/ns, 34.138 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.148     | 29.148     | 29.148     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025833   | 0.025833   | 0.025833   |   0.0 |  0.09
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10804    | 0.10804    | 0.10804    |   0.0 |  0.37
Other   |            | 0.01072    |            |       |  0.04

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:      127988.0 ave      127988 max      127988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127988
Ave neighs/atom = 63.994000
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 = 272.022603893509, Press = -2.46427859004678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13477.232   -13477.232   -13548.744   -13548.744    276.75716    276.75716    31307.473    31307.473   -618.37361   -618.37361 
   12000    -13477.33    -13477.33   -13547.551   -13547.551    271.76204    271.76204    31317.401    31317.401    -1226.752    -1226.752 
Loop time of 27.8961 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.097 ns/day, 7.749 hours/ns, 35.847 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.768     | 27.768     | 27.768     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025092   | 0.025092   | 0.025092   |   0.0 |  0.09
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.09261    | 0.09261    | 0.09261    |   0.0 |  0.33
Other   |            | 0.01044    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.310573007704, Press = -1.64646217821444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13477.33    -13477.33   -13547.551   -13547.551    271.76204    271.76204    31317.401    31317.401    -1226.752    -1226.752 
   13000   -13477.029   -13477.029   -13548.021   -13548.021    274.74977    274.74977    31340.137    31340.137   -3326.7849   -3326.7849 
Loop time of 27.1852 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.178 ns/day, 7.551 hours/ns, 36.785 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.051     | 27.051     | 27.051     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025042   | 0.025042   | 0.025042   |   0.0 |  0.09
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.0986     | 0.0986     | 0.0986     |   0.0 |  0.36
Other   |            | 0.01054    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.365042367283, Press = -2.50264634129828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13477.029   -13477.029   -13548.021   -13548.021    274.74977    274.74977    31340.137    31340.137   -3326.7849   -3326.7849 
   14000   -13479.498   -13479.498   -13548.388   -13548.388    266.61242    266.61242    31342.802    31342.802   -3703.8492   -3703.8492 
Loop time of 28.8754 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.731     | 28.731     | 28.731     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045783   | 0.045783   | 0.045783   |   0.0 |  0.16
Output  | 2.14e-05   | 2.14e-05   | 2.14e-05   |   0.0 |  0.00
Modify  | 0.088168   | 0.088168   | 0.088168   |   0.0 |  0.31
Other   |            | 0.01081    |            |       |  0.04

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 272.270352407144, Press = -4.61944215763412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13479.498   -13479.498   -13548.388   -13548.388    266.61242    266.61242    31342.802    31342.802   -3703.8492   -3703.8492 
   15000   -13475.115   -13475.115   -13547.333   -13547.333    279.48935    279.48935    31320.031    31320.031   -1426.5323   -1426.5323 
Loop time of 26.3814 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.257     | 26.257     | 26.257     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025264   | 0.025264   | 0.025264   |   0.0 |  0.10
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.088093   | 0.088093   | 0.088093   |   0.0 |  0.33
Other   |            | 0.01065    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.151946178518, Press = -5.32732716018979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13475.115   -13475.115   -13547.333   -13547.333    279.48935    279.48935    31320.031    31320.031   -1426.5323   -1426.5323 
   16000   -13479.876   -13479.876   -13548.263   -13548.263    264.66621    264.66621    31311.596    31311.596   -1108.6496   -1108.6496 
Loop time of 26.8566 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.217 ns/day, 7.460 hours/ns, 37.235 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.713     | 26.713     | 26.713     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045375   | 0.045375   | 0.045375   |   0.0 |  0.17
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.087007   | 0.087007   | 0.087007   |   0.0 |  0.32
Other   |            | 0.01068    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.091080081536, Press = -5.28103751082761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13479.876   -13479.876   -13548.263   -13548.263    264.66621    264.66621    31311.596    31311.596   -1108.6496   -1108.6496 
   17000   -13477.246   -13477.246   -13547.349   -13547.349    271.30278    271.30278     31319.58     31319.58   -1507.2594   -1507.2594 
Loop time of 25.3814 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.404 ns/day, 7.050 hours/ns, 39.399 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.238     | 25.238     | 25.238     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025354   | 0.025354   | 0.025354   |   0.0 |  0.10
Output  | 2.24e-05   | 2.24e-05   | 2.24e-05   |   0.0 |  0.00
Modify  | 0.10754    | 0.10754    | 0.10754    |   0.0 |  0.42
Other   |            | 0.01066    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.110644516375, Press = -5.81135345425274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13477.246   -13477.246   -13547.349   -13547.349    271.30278    271.30278     31319.58     31319.58   -1507.2594   -1507.2594 
   18000   -13477.283   -13477.283   -13546.954   -13546.954    269.63451    269.63451    31323.198    31323.198   -1598.7934   -1598.7934 
Loop time of 26.2887 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.287 ns/day, 7.302 hours/ns, 38.039 timesteps/s
91.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.155     | 26.155     | 26.155     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025608   | 0.025608   | 0.025608   |   0.0 |  0.10
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.087864   | 0.087864   | 0.087864   |   0.0 |  0.33
Other   |            | 0.02021    |            |       |  0.08

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 271.99354132154, Press = -7.51010888969485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13477.283   -13477.283   -13546.954   -13546.954    269.63451    269.63451    31323.198    31323.198   -1598.7934   -1598.7934 
   19000   -13477.093   -13477.093    -13547.36    -13547.36    271.94164    271.94164    31308.683    31308.683   -606.71873   -606.71873 
Loop time of 26.2597 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.290 ns/day, 7.294 hours/ns, 38.081 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.113     | 26.113     | 26.113     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025041   | 0.025041   | 0.025041   |   0.0 |  0.10
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.090967   | 0.090967   | 0.090967   |   0.0 |  0.35
Other   |            | 0.03074    |            |       |  0.12

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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.05126553172, Press = -8.11799868578526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13477.093   -13477.093    -13547.36    -13547.36    271.94164    271.94164    31308.683    31308.683   -606.71873   -606.71873 
   20000   -13477.146   -13477.146   -13548.748   -13548.748    277.11015    277.11015      31297.3      31297.3    194.24787    194.24787 
Loop time of 27.176 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.179 ns/day, 7.549 hours/ns, 36.797 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.016     | 27.016     | 27.016     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025573   | 0.025573   | 0.025573   |   0.0 |  0.09
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.12327    | 0.12327    | 0.12327    |   0.0 |  0.45
Other   |            | 0.01083    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.054873796738, Press = -4.11221330223882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13477.146   -13477.146   -13548.748   -13548.748    277.11015    277.11015      31297.3      31297.3    194.24787    194.24787 
   21000    -13477.45    -13477.45   -13548.231   -13548.231    273.93174    273.93174    31288.763    31288.763    1177.4753    1177.4753 
Loop time of 26.4722 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.264 ns/day, 7.353 hours/ns, 37.776 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.328     | 26.328     | 26.328     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02526    | 0.02526    | 0.02526    |   0.0 |  0.10
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.10766    | 0.10766    | 0.10766    |   0.0 |  0.41
Other   |            | 0.01094    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.132069419813, Press = -2.21663153481665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13477.45    -13477.45   -13548.231   -13548.231    273.93174    273.93174    31288.763    31288.763    1177.4753    1177.4753 
   22000   -13475.077   -13475.077   -13546.019   -13546.019    274.55086    274.55086    31278.827    31278.827    2220.4052    2220.4052 
Loop time of 26.7022 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.236 ns/day, 7.417 hours/ns, 37.450 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.546     | 26.546     | 26.546     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027506   | 0.027506   | 0.027506   |   0.0 |  0.10
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.11768    | 0.11768    | 0.11768    |   0.0 |  0.44
Other   |            | 0.011      |            |       |  0.04

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.262345749644, Press = -1.64497425128648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13475.077   -13475.077   -13546.019   -13546.019    274.55086    274.55086    31278.827    31278.827    2220.4052    2220.4052 
   23000   -13475.973   -13475.973    -13548.66    -13548.66    281.30464    281.30464    31270.038    31270.038    2559.8761    2559.8761 
Loop time of 25.5475 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.382 ns/day, 7.097 hours/ns, 39.143 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.404     | 25.404     | 25.404     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025346   | 0.025346   | 0.025346   |   0.0 |  0.10
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.086949   | 0.086949   | 0.086949   |   0.0 |  0.34
Other   |            | 0.0307     |            |       |  0.12

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.326535365855, Press = 0.0226822103286643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13475.973   -13475.973    -13548.66    -13548.66    281.30464    281.30464    31270.038    31270.038    2559.8761    2559.8761 
   24000   -13473.473   -13473.473   -13546.405   -13546.405    282.25145    282.25145    31278.908    31278.908    2215.4276    2215.4276 
Loop time of 25.5949 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.376 ns/day, 7.110 hours/ns, 39.070 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.471     | 25.471     | 25.471     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025441   | 0.025441   | 0.025441   |   0.0 |  0.10
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.087772   | 0.087772   | 0.087772   |   0.0 |  0.34
Other   |            | 0.01079    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.380759272263, Press = 1.52049543724016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13473.473   -13473.473   -13546.405   -13546.405    282.25145    282.25145    31278.908    31278.908    2215.4276    2215.4276 
   25000   -13477.569   -13477.569   -13549.259   -13549.259    277.44779    277.44779    31302.567    31302.567   -212.06337   -212.06337 
Loop time of 25.834 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.344 ns/day, 7.176 hours/ns, 38.709 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.71      | 25.71      | 25.71      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025475   | 0.025475   | 0.025475   |   0.0 |  0.10
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.087393   | 0.087393   | 0.087393   |   0.0 |  0.34
Other   |            | 0.01069    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.565331648833, Press = -0.159074355948901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13477.569   -13477.569   -13549.259   -13549.259    277.44779    277.44779    31302.567    31302.567   -212.06337   -212.06337 
   26000   -13474.945   -13474.945   -13545.783   -13545.783     274.1517     274.1517    31310.419    31310.419    -575.2352    -575.2352 
Loop time of 25.5124 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.387 ns/day, 7.087 hours/ns, 39.197 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.349     | 25.349     | 25.349     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025195   | 0.025195   | 0.025195   |   0.0 |  0.10
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.12782    | 0.12782    | 0.12782    |   0.0 |  0.50
Other   |            | 0.01061    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.622178787918, Press = -1.2317160328966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13474.945   -13474.945   -13545.783   -13545.783     274.1517     274.1517    31310.419    31310.419    -575.2352    -575.2352 
   27000   -13478.055   -13478.055    -13548.74    -13548.74    273.55789    273.55789    31305.612    31305.612   -550.79585   -550.79585 
Loop time of 25.0913 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.443 ns/day, 6.970 hours/ns, 39.854 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.968     | 24.968     | 24.968     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025043   | 0.025043   | 0.025043   |   0.0 |  0.10
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.087873   | 0.087873   | 0.087873   |   0.0 |  0.35
Other   |            | 0.01065    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.713846843303, Press = -1.77437041238057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13478.055   -13478.055    -13548.74    -13548.74    273.55789    273.55789    31305.612    31305.612   -550.79585   -550.79585 
   28000    -13474.46    -13474.46    -13546.44    -13546.44    278.57071    278.57071    31306.037    31306.037   -170.73121   -170.73121 
Loop time of 24.4832 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.529 ns/day, 6.801 hours/ns, 40.844 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.358     | 24.358     | 24.358     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025371   | 0.025371   | 0.025371   |   0.0 |  0.10
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.089165   | 0.089165   | 0.089165   |   0.0 |  0.36
Other   |            | 0.01073    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.82640360406, Press = -1.81439479396826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13474.46    -13474.46    -13546.44    -13546.44    278.57071    278.57071    31306.037    31306.037   -170.73121   -170.73121 
   29000   -13476.887   -13476.887   -13547.608   -13547.608    273.69823    273.69823    31298.878    31298.878    167.81809    167.81809 
Loop time of 24.4303 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.537 ns/day, 6.786 hours/ns, 40.933 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.307     | 24.307     | 24.307     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025234   | 0.025234   | 0.025234   |   0.0 |  0.10
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.086742   | 0.086742   | 0.086742   |   0.0 |  0.36
Other   |            | 0.01083    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.883709387961, Press = -1.63195878223805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13476.887   -13476.887   -13547.608   -13547.608    273.69823    273.69823    31298.878    31298.878    167.81809    167.81809 
   30000   -13479.452   -13479.452   -13547.643   -13547.643    263.90536    263.90536     31294.97     31294.97    475.73088    475.73088 
Loop time of 24.3227 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.552 ns/day, 6.756 hours/ns, 41.114 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.2       | 24.2       | 24.2       |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02515    | 0.02515    | 0.02515    |   0.0 |  0.10
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.08688    | 0.08688    | 0.08688    |   0.0 |  0.36
Other   |            | 0.01057    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.919805115424, Press = -1.35044064544558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13479.452   -13479.452   -13547.643   -13547.643    263.90536    263.90536     31294.97     31294.97    475.73088    475.73088 
   31000   -13476.956   -13476.956    -13547.03    -13547.03    271.19242    271.19242     31305.33     31305.33   -313.09115   -313.09115 
Loop time of 24.1175 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.582 ns/day, 6.699 hours/ns, 41.464 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.995     | 23.995     | 23.995     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025128   | 0.025128   | 0.025128   |   0.0 |  0.10
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.08686    | 0.08686    | 0.08686    |   0.0 |  0.36
Other   |            | 0.01055    |            |       |  0.04

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.903586459389, Press = -1.00690800289121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13476.956   -13476.956    -13547.03    -13547.03    271.19242    271.19242     31305.33     31305.33   -313.09115   -313.09115 
   32000   -13477.041   -13477.041   -13547.481   -13547.481    272.60963    272.60963    31319.479    31319.479   -1526.6048   -1526.6048 
Loop time of 24.5533 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.519 ns/day, 6.820 hours/ns, 40.728 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.43      | 24.43      | 24.43      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02531    | 0.02531    | 0.02531    |   0.0 |  0.10
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.087145   | 0.087145   | 0.087145   |   0.0 |  0.35
Other   |            | 0.01076    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.915829515666, Press = -0.923611291613645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13477.041   -13477.041   -13547.481   -13547.481    272.60963    272.60963    31319.479    31319.479   -1526.6048   -1526.6048 
   33000   -13478.244   -13478.244    -13546.32    -13546.32    263.46159    263.46159    31326.984    31326.984   -2181.4565   -2181.4565 
Loop time of 24.9692 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.460 ns/day, 6.936 hours/ns, 40.049 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.845     | 24.845     | 24.845     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025395   | 0.025395   | 0.025395   |   0.0 |  0.10
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.087779   | 0.087779   | 0.087779   |   0.0 |  0.35
Other   |            | 0.01065    |            |       |  0.04

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 272.936685462539, Press = -1.03584129564654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13478.244   -13478.244    -13546.32    -13546.32    263.46159    263.46159    31326.984    31326.984   -2181.4565   -2181.4565 
   34000   -13478.142   -13478.142   -13546.362   -13546.362    264.01979    264.01979    31336.643    31336.643   -3012.2936   -3012.2936 
Loop time of 24.2883 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.557 ns/day, 6.747 hours/ns, 41.172 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.161     | 24.161     | 24.161     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025217   | 0.025217   | 0.025217   |   0.0 |  0.10
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.091599   | 0.091599   | 0.091599   |   0.0 |  0.38
Other   |            | 0.01054    |            |       |  0.04

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:      127986.0 ave      127986 max      127986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127986
Ave neighs/atom = 63.993000
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 = 272.995452423093, Press = -1.62527765461195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13478.142   -13478.142   -13546.362   -13546.362    264.01979    264.01979    31336.643    31336.643   -3012.2936   -3012.2936 
   35000   -13477.182   -13477.182   -13545.644   -13545.644    264.95346    264.95346    31332.365    31332.365   -2384.8569   -2384.8569 
Loop time of 24.0943 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.586 ns/day, 6.693 hours/ns, 41.504 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.972     | 23.972     | 23.972     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024973   | 0.024973   | 0.024973   |   0.0 |  0.10
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.086424   | 0.086424   | 0.086424   |   0.0 |  0.36
Other   |            | 0.01051    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 273.027594891226, Press = -2.36456662419094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13477.182   -13477.182   -13545.644   -13545.644    264.95346    264.95346    31332.365    31332.365   -2384.8569   -2384.8569 
   36000   -13478.357   -13478.357   -13549.803   -13549.803    276.50351    276.50351    31320.813    31320.813   -1861.4692   -1861.4692 
Loop time of 24.5602 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.518 ns/day, 6.822 hours/ns, 40.716 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.424     | 24.424     | 24.424     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025451   | 0.025451   | 0.025451   |   0.0 |  0.10
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.099689   | 0.099689   | 0.099689   |   0.0 |  0.41
Other   |            | 0.01071    |            |       |  0.04

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:      127986.0 ave      127986 max      127986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127986
Ave neighs/atom = 63.993000
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 = 273.01515927764, Press = -3.0591555850626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13478.357   -13478.357   -13549.803   -13549.803    276.50351    276.50351    31320.813    31320.813   -1861.4692   -1861.4692 
   37000   -13475.623   -13475.623   -13547.773   -13547.773    279.22869    279.22869    31304.022    31304.022   -95.745097   -95.745097 
Loop time of 24.7238 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.495 ns/day, 6.868 hours/ns, 40.447 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.6       | 24.6       | 24.6       |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025379   | 0.025379   | 0.025379   |   0.0 |  0.10
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.087448   | 0.087448   | 0.087448   |   0.0 |  0.35
Other   |            | 0.01062    |            |       |  0.04

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 273.008199150357, Press = -3.38452552569007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13475.623   -13475.623   -13547.773   -13547.773    279.22869    279.22869    31304.022    31304.022   -95.745097   -95.745097 
   38000   -13479.868   -13479.868   -13547.809   -13547.809     262.9379     262.9379     31286.25     31286.25    1268.8333    1268.8333 
Loop time of 24.5873 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.514 ns/day, 6.830 hours/ns, 40.671 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.464     | 24.464     | 24.464     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025426   | 0.025426   | 0.025426   |   0.0 |  0.10
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.087088   | 0.087088   | 0.087088   |   0.0 |  0.35
Other   |            | 0.01066    |            |       |  0.04

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.940057142574, Press = -2.01151412344778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13479.868   -13479.868   -13547.809   -13547.809     262.9379     262.9379     31286.25     31286.25    1268.8333    1268.8333 
   39000   -13477.148   -13477.148   -13547.635   -13547.635    272.78887    272.78887    31291.291    31291.291    880.84655    880.84655 
Loop time of 25.3225 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.412 ns/day, 7.034 hours/ns, 39.491 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.172     | 25.172     | 25.172     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031662   | 0.031662   | 0.031662   |   0.0 |  0.13
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.10781    | 0.10781    | 0.10781    |   0.0 |  0.43
Other   |            | 0.01062    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.939656775274, Press = -1.49758185508173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13477.148   -13477.148   -13547.635   -13547.635    272.78887    272.78887    31291.291    31291.291    880.84655    880.84655 
   40000   -13479.747   -13479.747    -13549.33    -13549.33    269.29224    269.29224    31278.526    31278.526    1627.0057    1627.0057 
Loop time of 24.5632 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.517 ns/day, 6.823 hours/ns, 40.711 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.437     | 24.437     | 24.437     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025294   | 0.025294   | 0.025294   |   0.0 |  0.10
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.090156   | 0.090156   | 0.090156   |   0.0 |  0.37
Other   |            | 0.01081    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.867572248431, Press = -0.971272867205181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13479.747   -13479.747    -13549.33    -13549.33    269.29224    269.29224    31278.526    31278.526    1627.0057    1627.0057 
   41000   -13478.818   -13478.818   -13546.741   -13546.741    262.86848    262.86848    31260.391    31260.391    3372.9141    3372.9141 
Loop time of 25.1184 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.440 ns/day, 6.977 hours/ns, 39.812 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.994     | 24.994     | 24.994     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025554   | 0.025554   | 0.025554   |   0.0 |  0.10
Output  | 5.55e-05   | 5.55e-05   | 5.55e-05   |   0.0 |  0.00
Modify  | 0.087614   | 0.087614   | 0.087614   |   0.0 |  0.35
Other   |            | 0.01073    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.873776509433, Press = 0.324471624551367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13478.818   -13478.818   -13546.741   -13546.741    262.86848    262.86848    31260.391    31260.391    3372.9141    3372.9141 
   42000   -13475.663   -13475.663   -13546.795   -13546.795    275.28722    275.28722    31274.639    31274.639    2214.9285    2214.9285 
Loop time of 25.4538 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.394 ns/day, 7.071 hours/ns, 39.287 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.331     | 25.331     | 25.331     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02532    | 0.02532    | 0.02532    |   0.0 |  0.10
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.086906   | 0.086906   | 0.086906   |   0.0 |  0.34
Other   |            | 0.01069    |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.848219694656, Press = 1.32675840775811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13475.663   -13475.663   -13546.795   -13546.795    275.28722    275.28722    31274.639    31274.639    2214.9285    2214.9285 
   43000   -13479.178   -13479.178   -13549.483   -13549.483    272.08907    272.08907    31294.873    31294.873    252.39048    252.39048 
Loop time of 24.3092 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.554 ns/day, 6.753 hours/ns, 41.137 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.187     | 24.187     | 24.187     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025143   | 0.025143   | 0.025143   |   0.0 |  0.10
Output  | 6.22e-05   | 6.22e-05   | 6.22e-05   |   0.0 |  0.00
Modify  | 0.086713   | 0.086713   | 0.086713   |   0.0 |  0.36
Other   |            | 0.01056    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.810361221176, Press = 0.424128084079488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13479.178   -13479.178   -13549.483   -13549.483    272.08907    272.08907    31294.873    31294.873    252.39048    252.39048 
   44000   -13475.698   -13475.698   -13546.545   -13546.545    274.18411    274.18411    31312.942    31312.942   -773.75087   -773.75087 
Loop time of 24.6573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.504 ns/day, 6.849 hours/ns, 40.556 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.534     | 24.534     | 24.534     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025423   | 0.025423   | 0.025423   |   0.0 |  0.10
Output  | 6.85e-05   | 6.85e-05   | 6.85e-05   |   0.0 |  0.00
Modify  | 0.087478   | 0.087478   | 0.087478   |   0.0 |  0.35
Other   |            | 0.01056    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.824993287005, Press = 0.0698037912969691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13475.698   -13475.698   -13546.545   -13546.545    274.18411    274.18411    31312.942    31312.942   -773.75087   -773.75087 
   45000   -13477.873   -13477.873   -13547.676   -13547.676      270.145      270.145    31320.423    31320.423    -1626.779    -1626.779 
Loop time of 24.8534 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.476 ns/day, 6.904 hours/ns, 40.236 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.71      | 24.71      | 24.71      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045517   | 0.045517   | 0.045517   |   0.0 |  0.18
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.087764   | 0.087764   | 0.087764   |   0.0 |  0.35
Other   |            | 0.0105     |            |       |  0.04

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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 272.880765418907, Press = -0.407008983939762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13477.873   -13477.873   -13547.676   -13547.676      270.145      270.145    31320.423    31320.423    -1626.779    -1626.779 
   46000   -13473.439   -13473.439   -13547.788   -13547.788    287.73475    287.73475    31324.279    31324.279   -1916.8691   -1916.8691 
Loop time of 23.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.655 ns/day, 6.566 hours/ns, 42.304 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.516     | 23.516     | 23.516     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025079   | 0.025079   | 0.025079   |   0.0 |  0.11
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.086749   | 0.086749   | 0.086749   |   0.0 |  0.37
Other   |            | 0.01052    |            |       |  0.04

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:      127988.0 ave      127988 max      127988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127988
Ave neighs/atom = 63.994000
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 = 272.933345626141, Press = -0.647661051439499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13473.439   -13473.439   -13547.788   -13547.788    287.73475    287.73475    31324.279    31324.279   -1916.8691   -1916.8691 
   47000   -13478.424   -13478.424   -13548.229   -13548.229    270.15432    270.15432      31332.9      31332.9   -2691.6015   -2691.6015 
Loop time of 23.6215 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.658 ns/day, 6.562 hours/ns, 42.334 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.499     | 23.499     | 23.499     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025158   | 0.025158   | 0.025158   |   0.0 |  0.11
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.086509   | 0.086509   | 0.086509   |   0.0 |  0.37
Other   |            | 0.0105     |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.978500830074, Press = -0.986646856414722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13478.424   -13478.424   -13548.229   -13548.229    270.15432    270.15432      31332.9      31332.9   -2691.6015   -2691.6015 
   48000   -13478.611   -13478.611   -13547.907   -13547.907    268.18033    268.18033    31352.319    31352.319   -4206.9897   -4206.9897 
Loop time of 23.2525 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.716 ns/day, 6.459 hours/ns, 43.006 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.132     | 23.132     | 23.132     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02491    | 0.02491    | 0.02491    |   0.0 |  0.11
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.085429   | 0.085429   | 0.085429   |   0.0 |  0.37
Other   |            | 0.01031    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 273.01342418257, Press = -1.71220430284801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13478.611   -13478.611   -13547.907   -13547.907    268.18033    268.18033    31352.319    31352.319   -4206.9897   -4206.9897 
   49000   -13476.231   -13476.231   -13545.716   -13545.716    268.91598    268.91598    31324.492    31324.492    -1559.234    -1559.234 
Loop time of 23.6775 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.556     | 23.556     | 23.556     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024839   | 0.024839   | 0.024839   |   0.0 |  0.10
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.086382   | 0.086382   | 0.086382   |   0.0 |  0.36
Other   |            | 0.01053    |            |       |  0.04

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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.976662077494, Press = -1.52014634314579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13476.231   -13476.231   -13545.716   -13545.716    268.91598    268.91598    31324.492    31324.492    -1559.234    -1559.234 
   50000   -13478.311   -13478.311   -13547.522   -13547.522    267.85406    267.85406    31307.346    31307.346   -416.95928   -416.95928 
Loop time of 23.6056 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.660 ns/day, 6.557 hours/ns, 42.363 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.483     | 23.483     | 23.483     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025227   | 0.025227   | 0.025227   |   0.0 |  0.11
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.08658    | 0.08658    | 0.08658    |   0.0 |  0.37
Other   |            | 0.01045    |            |       |  0.04

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:      127996.0 ave      127996 max      127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998000
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 = 272.996265503753, Press = -1.40836938490108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13478.311   -13478.311   -13547.522   -13547.522    267.85406    267.85406    31307.346    31307.346   -416.95928   -416.95928 
   51000   -13477.188   -13477.188   -13547.239   -13547.239    271.10657    271.10657    31298.004    31298.004    487.02764    487.02764 
Loop time of 23.5459 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.669 ns/day, 6.541 hours/ns, 42.470 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.424     | 23.424     | 23.424     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02491    | 0.02491    | 0.02491    |   0.0 |  0.11
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.086576   | 0.086576   | 0.086576   |   0.0 |  0.37
Other   |            | 0.01054    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.981451507489, Press = -1.43758701404625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -13477.188   -13477.188   -13547.239   -13547.239    271.10657    271.10657    31298.004    31298.004    487.02764    487.02764 
   52000   -13481.896   -13481.896   -13550.276   -13550.276    264.63729    264.63729    31283.152    31283.152    1172.3377    1172.3377 
Loop time of 23.5397 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.670 ns/day, 6.539 hours/ns, 42.481 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.418     | 23.418     | 23.418     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024959   | 0.024959   | 0.024959   |   0.0 |  0.11
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.086659   | 0.086659   | 0.086659   |   0.0 |  0.37
Other   |            | 0.01051    |            |       |  0.04

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 272.964133400322, Press = -1.27458489872793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -13481.896   -13481.896   -13550.276   -13550.276    264.63729    264.63729    31283.152    31283.152    1172.3377    1172.3377 
   53000   -13476.537   -13476.537   -13548.042   -13548.042    276.73217    276.73217    31283.682    31283.682    1454.4698    1454.4698 
Loop time of 23.4364 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.687 ns/day, 6.510 hours/ns, 42.669 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.315     | 23.315     | 23.315     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024964   | 0.024964   | 0.024964   |   0.0 |  0.11
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.086044   | 0.086044   | 0.086044   |   0.0 |  0.37
Other   |            | 0.01059    |            |       |  0.05

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:      127994.0 ave      127994 max      127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997000
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 = 272.896851818554, Press = -1.08964646007456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -13476.537   -13476.537   -13548.042   -13548.042    276.73217    276.73217    31283.682    31283.682    1454.4698    1454.4698 
   54000   -13478.188   -13478.188    -13548.69    -13548.69    272.85109    272.85109    31256.804    31256.804    3624.8359    3624.8359 
Loop time of 22.8266 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.341 hours/ns, 43.809 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.707     | 22.707     | 22.707     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024558   | 0.024558   | 0.024558   |   0.0 |  0.11
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.084771   | 0.084771   | 0.084771   |   0.0 |  0.37
Other   |            | 0.01021    |            |       |  0.04

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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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 = 272.911383523841, Press = -0.78342991359199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -13478.188   -13478.188    -13548.69    -13548.69    272.85109    272.85109    31256.804    31256.804    3624.8359    3624.8359 
   55000   -13473.317   -13473.317    -13546.38    -13546.38    282.76106    282.76106    31243.765    31243.765     5117.684     5117.684 
Loop time of 23.3542 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.700 ns/day, 6.487 hours/ns, 42.819 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.233     | 23.233     | 23.233     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024793   | 0.024793   | 0.024793   |   0.0 |  0.11
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.086055   | 0.086055   | 0.086055   |   0.0 |  0.37
Other   |            | 0.01045    |            |       |  0.04

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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31301.0381544765

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0