[Pw_forum] neb error
Ihsan Erikat
ihsanas at yahoo.com
Sun Mar 25 15:16:06 CEST 2012
Dear all
we run neb calculation by using espresso 4.3.1 on parallization machine openmpi
we have this error
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
The output file is
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Program NEB v.4.3.1 starts on 24Mar2012 at 16:26:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
parsing_file_name: neb2
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card &IONS ignored
Warning: card &IONS ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Warning: card &IONS ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Warning: card &IONS ignored
Warning: card &IONS ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card / ignored
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
k_min = 0.2000 a.u.
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
initial path length = 36.4958 bohr
initial inter-image distance = 6.0826 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 7
nstep_path = 100
CI_scheme = auto
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
k_min = 0.2000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.4112 a.u.
path_thr = 0.1000 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
------------------------------ iteration 1 ------------------------------
------------------------------ iteration 1 ------------------------------
tcpu = 0.2 self-consistency for image 1
tcpu = 0.2 self-consistency for image 1
tcpu = 30544.0 self-consistency for image 2
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image PC Routine Line Source
neb.x 00000000009408CA Unknown Unknown Unknown
neb.x 000000000093F445 Unknown Unknown Unknown
neb.x 00000000008DDF96 Unknown Unknown Unknown
neb.x 0000000000878C45 Unknown Unknown Unknown
neb.x 0000000000878401 Unknown Unknown Unknown
neb.x 000000000086FCBD Unknown Unknown Unknown
neb.x 0000000000446386 close_files_ 42 close_files.f90
neb.x 0000000000408888 compute_scf_IP_do 407 compute_scf.f90
neb.x 0000000000406682 compute_scf_ 150 compute_scf.f90
neb.x 00000000004139BF path_base_mp_sear 879 path_base.f90
neb.x 00000000004060D0 MAIN__ 186 neb.f90
neb.x 00000000004054BC Unknown Unknown Unknown
libc.so.6 0000003A38C1D994 Unknown Unknown Unknown
neb.x 00000000004053C9 Unknown Unknown Unknown
tcpu = 63774.0 self-consistency for image 3
(END)
Does anyone know what might cause this behavior?
Dr.Ihsan Erikat
Jerash University-Jordan
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