How to restart 'yambo -b'

[marco.govoni]

Dear all,

I am doing a 'yambo -b -V QP' on my system that has a lot of q points (yambo 3.2.3 rev 11).
After a first run, only 216 q points have been processed over 756. Then I would like to restart my simulation that ended with:

Restart file for YAMBO 03.02.03 -- revision 676

YAMBO@sp0017 x 032 CPUs * 10/27/2010 10:26

Section Completed 216 . To reach 752

I tried to relaunch yambo with the same yambo.in and the same script (same number of cpus) and I get:

<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<05s> [02.05] Energies [ev] & Occupations
<05s> [03] Transferred momenta grid
<05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
<10s> [04] External QP corrections (X)
<10s> [04.01] QP Corrections extrapolation
<10s> [05] Static Dielectric Matrix
<10s> [RESTARTer] Section(s) completed for ./SAVE//ndb.em1s :1
<10s> [M 2.757 Gb] Alloc WF (2.406)
<13s> [FFT-X] Mesh size: 20 20 20
<13s> [WF-X loader] Wfs (re)loading | | [000%] --(E) --(X)
<18s> [WF-X loader] Wfs (re)loading |############ | [063%] 05s(E) 07s(X)
<21s> [WF-X loader] Wfs (re)loading |####################| [100%] 07s(E) 07s(X)
<21s> [M 2.916 Gb] Alloc X_poles_tab (0.159)
<29s> [X-CG] R(p) Tot o/o(of R) : 570229 4968000 100
<29s> [X] Upper matrix triangle filled
<34s> Xo@q[2] 1-1 | | [000%] --(E) --(X)
<39s> P01: Xo@q[2] 1-1 |# | [008%] 05s(E) 59s(X)
<44s> P01: Xo@q[2] 1-1 |## | [013%] 10s(E) 01m-11s(X)

... (I cut this part)

<03m-49s> P02: Xo@q[2] 1-1 |################### | [095%] 03m-15s(E) 03m-25s(X)
<04m-14s> P01: Xo@q[2] 1-1 |####################| [100%] 03m-39s(E) 03m-39s(X)
<04m-19s> X @q[2] 1-1 | | [000%] --(E) --(X)


<04m-19s> P01: X @q[2] 1-1 |####################| [100%] --(E) --(X)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use

My question is: why does it stop? What did I miss in order to restart the code? Why does it turn back to 2 (it stopped at q=216)?
I tried also to relaunch yambo with the same script but writing in the yambo.in: QpntsRXs from 217 to 756 instead of 1 to 756. The same error occurs.
A last question apart from this error: I would like to restart my simulation with a different number of cpus, will this disturb the restarting procedure?

Thanks!

Marco

[myrta gruning]

Hallo Marco

it seems something went wrong with the restart procedure. It seems Yambo finds only one section done, and I do not understand the netcdf error afterwards.
Changing the number of processor should not be a problem.
What can be a problem is a too large ndb file (>2Gb).How large is your ndb.ems1?
Then netcdf could read it only if netcdf/yambo is compiled with large file support.
If the large file support is not enabled you can try to recompile the code with that flag (--enable-largedb in yambo configure, check in the config log that the option is then really enable) and try if it helps, but I am not really confident it will.
In principle with the ncdumb command you can also have a look at ndb.ems1 to get a clue of what is wrong...
Note that usually is better to call yambo with the -S option so that the database will be fragmented and the problem of too large file avoided.
I do not know if others may have more suggestions.
Regards
Myrta

[marco.govoni]

Dear Myrta,

I already compiled Yambo with --enable-largedb, anyway my file is not that big (less than 1 GB).
So your suggestion is to put '-S' everywhere, for example 'yambo -b -V QP -S' ? and then launch it with 'yambo'. Right?
If I don't solve the problem, do you think I can run a first simulation with q ranging from 1 to 200 and then another one with 201 to 400 and so on? Do you think that at the end of my three or four different runs (each one with a modified yambo.in) I will get a database ndb.em1s as if I ran just one-shot run with q ranging from 1 to 756?
Thanks again!

Marco

[myrta gruning]

Dear Marco,

So your suggestion is to put '-S' everywhere, for example 'yambo -b -V QP -S' ? and then launch it with 'yambo'. Right?

No -S should be added at execution time. That is you should launch it with "yambo -S"
Note that you have to start a clean calculation (that is you should delete, or rename the existing ndb.ems1)

If I don't solve the problem, do you think I can run a first simulation with q ranging from 1 to 200 and then another one with 201 to 400 and so on? Do you think that at the end of my three or four different runs (each one with a modified yambo.in) I will get a database ndb.em1s as if I ran just one-shot run with q ranging from 1 to 756?

No it will not work. It will create each time a new ndb.ems1 with the specified q.
What you can do is to run from q=1 to q=200, then q=1 to q=400, then q=1 to q=600 etc.
So the first job will stop after 200 qpt. With the next job Yambo will see there is already a ndb.ems1 with a subset of the q-points you required and it will use it, and so on.

Regards,
Myrta

[marco.govoni]

Dear Myrta,

you suggestion to run with -S seems to give very bad results.
I let you have a summary of my problem.

Configure of rev11

Code: Select all

checking for gcc... xlc_r
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables... 
checking for suffix of object files... o
checking whether we are using the GNU C compiler... no
checking whether xlc_r accepts -g... yes
checking for xlc_r option to accept ISO C89... none needed
checking how to run the C preprocessor... cpp
checking for grep that handles long lines and -e... /opt/freeware/bin/grep
checking for egrep... /opt/freeware/bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for stdlib.h... (cached) yes
checking for unistd.h... (cached) yes
checking for string.h... (cached) yes
checking sys/time.h usability... yes
checking sys/time.h presence... yes
checking for sys/time.h... yes
checking for working alloca.h... yes
checking for alloca... yes
checking for an ANSI C-conforming const... yes
checking for inline... inline
checking for stdlib.h... (cached) yes
checking for GNU libc compatible malloc... no
checking for stdlib.h... (cached) yes
checking for GNU libc compatible realloc... no
checking whether lstat dereferences a symlink specified with a trailing slash... no
checking whether stat accepts an empty string... no
checking whether make sets $(MAKE)... yes
checking for gcc... (cached) xlc_r
checking whether we are using the GNU C compiler... (cached) no
checking whether xlc_r accepts -g... (cached) yes
checking for xlc_r option to accept ISO C89... (cached) none needed
checking build system type... powerpc-ibm-aix
checking host system type... powerpc-ibm-aix
checking for vim... no
checking for vi... vi
checking for GNU make... gmake
checking for ar... ar
checking /cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk IOTK library... yes
checking whether we are using the GNU Fortran compiler... no
checking whether xlf90_r accepts -g... yes
checking if the current OS is supported... yes
configure: WIDESETUP: using build_os="aix"
configure: WIDESETUP: using F90SUFFIX=".f"
configure: WIDESETUP: using AR="ar"
configure: WIDESETUP: using AR_FLAGS="-ru -X32_64"
checking for Fortran flag to compile .f files... none
checking for xlf90_r version... unknown
checking for specific xlf90_r flags... (User-defined) -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f -bnoquiet -qposition=appendold:appendunknown
checking for specific xlc_r flags... -O -q64
checking for unoptimized flags... -q64
checking how to get verbose linking output from xlf90_r... -v
checking for Fortran libraries of xlf90_r...  -lxlf90 -L/usr/lpp/xlf/lib -lxlopt -lxlf -lxlomp_ser -lpthreads -lm /usr/lpp/xlf/lib/libxlf90.a /usr/lpp/xlf/lib/libxlopt.a /usr/lpp/xlf/lib/libxlf.a /usr/lib/libxlomp_ser.a /usr/lib/libpthreads.a /usr/lib/libm.a /usr/lib/libc.a
checking for dummy main to link with Fortran libraries... none
checking for Fortran name-mangling scheme... lower case, no underscore, no extra underscore
checking for external C routine (test) naming scheme... test
checking for Fortran flag needed to allow free-form source... none
checking fortran 90 modules inclusion flag... -I 
configure: testing preprocessor cpp -P
checking if precompiler works on C source... yes
checking if precompiler works on F90 source... yes
checking whether we are using the GNU Fortran 77 compiler... no
checking whether xlf_r accepts -g... yes
checking if Fortran 77 compiler xlf_r works... yes
checking for mpif90... no
checking for mpxlf90... mpxlf90
checking for MPI_Init... yes
checking for a working mpif.h... yes
checking for mpicc... no
checking for hcc... no
checking for mpcc... mpcc
checking for a working mpi.h... yes
checking for FFTW... yes
checking the BLACS library... find: bad status-- /usr/local/lib
find: bad status-- /usr/local/lib
no
checking for NetCDF in /cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib/... yes
configure: creating ./config.status
config.status: creating config/setup
config.status: creating config/Makefile
config.status: creating config/report
config.status: creating src/wf_and_fft/sgfft.F
config.status: creating sbin/make_makefile.sh
config.status: creating sbin/make_message.pl
config.status: creating sbin/objects_debug.sh
config.status: creating driver/codever.h
config.status: creating driver/editor.h
config.status: creating src/external_c/.objects

#
# [VER] 3.2.3 r.676
# 
# [SYS] aix@powerpc
# [SRC] /sp6/userexternal/mgovoni0/yambo-3.2.3-rev.11
# [BIN] /sp6/userexternal/mgovoni0/yambo-3.2.3-rev.11/bin
# [FFT] FFTW Fast Fourier transform
#
# [ ] Double precision
# [X] Redundant compilation  
# [X] MPI 
# [X] PW (4.0) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] LibXC
# [XX] NETCDF/Large Files 
# [XX ] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] cpp -P
# [  C  ] xlc_r -O -q64
# [MPICC] mpcc -O -q64
# [ F90 ] xlf90_r -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f -bnoquiet -qposition=appendold:appendunknown 
# [MPIF ] mpxlf90 -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f -bnoquiet -qposition=appendold:appendunknown 
# [ F77 ] xlf_r -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f -bnoquiet -qposition=appendold:appendunknown
# [Cmain] 
# [NoOpt] -q64
#
# [ MAKE ] gmake
# [EDITOR] vi
#

I produce and edit this yambo.in file

Code: Select all

em1s                         # [R Xs] Static Inverse Dielectric Matrix
XfnQPdb= "none"              # [EXTQP Xd] Database
XfnQP_N= 1                   # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
 0.632000 | 1.000000 | 1.000000 |        # [EXTQP Xd] E parameters  (c/v)
%
% XfnQP_W
 0.000    | 0.000    | 0.000    | 0.000    |     # [EXTQP Xd] W parameters  (c/v)
%
XfnQP_Z= ( 1.000000 , 0.000000 )       # [EXTQP Xd] Z factor  (c/v)
% QpntsRXs
    1 |  2 |               # [Xs] Transferred momenta
%
% BndsRnXs
   1 |  50 |                 # [Xs] Polarization function bands
%
NGsBlkXs= 200            RL    # [Xs] Response block size
% LongDrXs
 1.000000 | 0.000000 | 0.000000 |        # [Xs] [cc] Electric Field
%

The I launch 'yambo -S' with 32 cpus.
After few minutes the code stops
I give you a list of created files: ls -lrt :

Code: Select all

-rw-r--r--    1 mgovoni0 interact       1454 Oct 30 14:13 yambo.in
-rw-r--r--    1 mgovoni0 interact          0 Oct 30 14:14 r_em1s_03
drwxr-xr-x    2 mgovoni0 interact     262144 Oct 30 14:15 SAVE
-rw-r--r--    1 mgovoni0 interact     440505 Oct 30 14:15 r_em1s_11
-rw-r--r--    1 mgovoni0 interact     440505 Oct 30 14:15 r_em1s_10
-rw-r--r--    1 mgovoni0 interact       6489 Oct 30 14:15 l_em1s_02
-rw-r--r--    1 mgovoni0 interact     439963 Oct 30 14:15 r_em1s_09
-rw-r--r--    1 mgovoni0 interact     439963 Oct 30 14:15 r_em1s_08
-rw-r--r--    1 mgovoni0 interact     439838 Oct 30 14:15 r_em1s_07
-rw-r--r--    1 mgovoni0 interact     439838 Oct 30 14:15 r_em1s_06
-rw-r--r--    1 mgovoni0 interact     439963 Oct 30 14:15 r_em1s_05
-rw-r--r--    1 mgovoni0 interact     439955 Oct 30 14:15 r_em1s_04
-rw-r--r--    1 mgovoni0 interact     439960 Oct 30 14:15 r_em1s_02
-rw-r--r--    1 mgovoni0 interact     440752 Oct 30 14:15 r_em1s_01
-rw-r--r--    1 mgovoni0 interact     439832 Oct 30 14:15 r_em1s
-rw-r--r--    1 mgovoni0 interact      12966 Oct 30 14:15 l_em1s_01
-rw-r--r--    1 mgovoni0 interact       8543 Oct 30 14:15 l_em1s
drwxr-xr-x    2 mgovoni0 interact     131072 Oct 30 14:15 coredir.22
drwxr-xr-x    2 mgovoni0 interact     131072 Oct 30 14:15 coredir.11
drwxr-xr-x    2 mgovoni0 interact     131072 Oct 30 14:15 coredir.10

with just one single run I have l_em1s , l_em1s_01 and l_em1s_02 ! That seems quite strange to me since I have always had just one l_* file for each run. Anyway I report the files:

l_em1s

Code: Select all

____    ____    ___      .___  ___.  .______     ______
\   \  /   /   /   \     |   \/   |  |   _  \   /  __  \
 \   \/   /   /  ^  \    |  \  /  |  |  |_)  | |  |  |  |
  \_    _/   /  /_\  \   |  |\/|  |  |   _  <  |  |  |  |
    |  |    /  _____  \  |  |  |  |  |  |_)  | |  `--"  |
    |__|   /__/     \__\ |__|  |__|  |______/   \______/

 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells



 ___ __  _____  __ __  _____   _____

___ __  _____  __ __  _____   _____

 ___ __  _____  __ __  _____   _____

|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
|   |  ||. |  ||.    ||. |  / |. |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"
|   |  ||. |  ||.    ||. |  / |. |  |
|   |  ||. |  ||.    ||. |  / |. |  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  `--"  `-- --"`-- --"`-----" `-----"
  `--"  `-- --"`-- --"`-----" `-----"
|   Y  ||  _  ||  Y  ||  _  \ |  _  |


  |: |  |: |  ||: |  ||: |   \|: |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"


 |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"

 <---> [01] Files & I/O Directories
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
 <---> [01] Files & I/O Directories
 <---> [02.01] Unit cells
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells

 ___ __  _____  __ __  _____   _____
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"


 ___ __  _____  __ __  _____   _____
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"

 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <10s> [WF-Oscillators/G space loader] Wfs (re)loading |                    | [000%] --(E) --(X)
 <12s> [WF-Oscillators/G space loader] Wfs (re)loading |####################| [100%] 01s(E) 01s(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <16s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [024%] 05s(E) 20s(X)
 <17s> Dipole (T): |#####               | [025%] 05s(E) 19s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [046%] 10s(E) 21s(X)
 <21s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [048%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [048%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [046%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [048%] 10s(E) 20s(X)
 <27s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <26s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [071%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <32s> Dipole (T): |##################  | [094%] 20s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <32s> Dipole (T): |##################  | [093%] 20s(E) 21s(X)


 <33s> [M 0.354 Gb] Free WF (0.808)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use

l_em1s_01

Code: Select all

 ___ __  _____  __ __  _____   _____
 ___ __  _____  __ __  _____   _____
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  `--"  `-- --"`-- --"`-----" `-----"
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"

  `--"  `-- --"`-- --"`-----" `-----"


 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells


___ __  _____  __ __  _____   _____
 ___ __  _____  __ __  _____   _____
 ___ __  _____  __ __  _____   _____
 ___ __  _____  __ __  _____   _____

|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
 ___ __  _____  __ __  _____   _____
   |::|  |:.|:.||:.|:.||::.   /|::.  | \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
 ___ __  _____  __ __  _____   _____
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  `--"  `-- --"`-- --"`-----" `-----"
  |: |  |: |  ||: |  ||: |   \|: |  |

  `--"  `-- --"`-- --"`-----" `-----"
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
|   |  ||. |  ||.    ||. |  / |. |  |
|   |  ||. |  ||.    ||. |  / |. |  |
  `--"  `-- --"`-- --"`-----" `-----"
 ___ __  _____  __ __  _____   _____

|   Y  ||  _  ||  Y  ||  _  \ |  _  |
  |: |  |: |  ||: |  ||: |   \|: |  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
  `--"  `-- --"`-- --"`-----" `-----"
  |::|  |:.|:.||:.|:.||::.   /|::.  |
|   |  ||. |  ||.    ||. |  / |. |  |
 <---> [02] CORE Variables Setup

\_  _/ |. _  ||.\_/ ||. _  \ |. |  |

  |: |  |: |  ||: |  ||: |   \|: |  |
 <---> [01] Files & I/O Directories
 <---> [01] Files & I/O Directories
|
 <---> [02] CORE Variables Setup
---"

\_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  `--"  `-- --"`-- --"`-----" `-----"
  |: |  |: |  ||: |  ||: |   \|: |  |
 <---> [01] Files & I/O Directories

 `--"  `-- --"`-- --"`-----" `-----"
 <---> [02] CORE Variables Setup
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
"
 <---> [02.01] Unit cells

<---> [02] CORE Variables Setup
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
 <---> [02.01] Unit cells
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <---> [02.04] K-grid lattice
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <04s> [02.05] Energies [ev] & Occupations
 <04s> [03] Transferred momenta grid
 <04s> [02.05] Energies [ev] & Occupations
 <04s> [03] Transferred momenta grid
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
dx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <04s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <08s> [04] External QP corrections (X)
 <04s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <08s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <08s> [04.01] QP Corrections extrapolation
 <08s> [05] Static Dielectric Matrix
 <08s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <08s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <10s> [WF-Oscillators/G space loader] Wfs (re)loading |                    | [000%] --(E) --(X)
 <11s> [WF-Oscillators/G space loader] Wfs (re)loading |####################| [100%] 01s(E) 01s(X)
 <12s> [WF-Oscillators/G space loader] Wfs (re)loading |####################| [100%] 01s(E) 01s(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <11s> Dipole (T): |                    | [000%] --(E) --(X)
 <11s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <11s> Dipole (T): |                    | [000%] --(E) --(X)
 <16s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <16s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [024%] 05s(E) 20s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |#####               | [025%] 05s(E) 19s(X)
 <16s> Dipole (T): |#####               | [025%] 05s(E) 19s(X)
 <17s> Dipole (T): |#####               | [025%] 05s(E) 19s(X)
 <16s> Dipole (T): |#####               | [025%] 05s(E) 19s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <16s> Dipole (T): |######              | [030%] 05s(E) 16s(X)
 <21s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <21s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <21s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [049%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [049%] 10s(E) 20s(X)
 <21s> Dipole (T): |#########           | [049%] 10s(E) 20s(X)
 <21s> Dipole (T): |#########           | [049%] 10s(E) 20s(X)
 <22s> Dipole (T): |##########          | [050%] 10s(E) 19s(X)
 <21s> Dipole (T): |##########          | [054%] 10s(E) 18s(X)
 <26s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <26s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <26s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [071%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [071%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <26s> Dipole (T): |##############      | [073%] 15s(E) 20s(X)
 <31s> Dipole (T): |##################  | [094%] 20s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <31s> Dipole (T): |####################| [100%] 20s(E) 20s(X)


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: Unknown file format


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <31s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR][NetCDF] NetCDF: String match to name in use
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use

l_em1s_02

Code: Select all

___ __  _____  __ __  _____   _____

 ___ __  _____  __ __  _____   _____
 ___ __  _____  __ __  _____   _____
|   |  ||. |  ||.    ||. |  / |. |  |
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  `--"  `-- --"`-- --"`-----" `-----"
  |: |  |: |  ||: |  ||: |   \|: |  |

   |  ||. |  ||.    ||. |  / |. |  |
  `--"  `-- --"`-- --"`-----" `-----"
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  `--"  `-- --"`-- --"`-----" `-----"

  |: |  |: |  ||: |  ||: |   \|: |  |
 
  `--"  `-- --"`-- --"`-----" `-----"

 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
es
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [01] Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <---> [02.04] K-grid lattice
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [03] Transferred momenta grid
 <05s> [02.05] Energies [ev] & Occupations
 <05s> [03] Transferred momenta grid
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <05s> [M 0.334 Gb] Alloc qindx_X qindx_S (0.325)
 <09s> [04] External QP corrections (X)
 <09s> [04.01] QP Corrections extrapolation
 <09s> [05] Static Dielectric Matrix
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <09s> [M 1.162 Gb] Alloc WF (0.808)
 <10s> [WF-Oscillators/G space loader] Wfs (re)loading |                    | [000%] --(E) --(X)
 <12s> [WF-Oscillators/G space loader] Wfs (re)loading |####################| [100%] 02s(E) 02s(X)
 <12s> [WF-Oscillators/G space loader] Wfs (re)loading |####################| [100%] 01s(E) 01s(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <12s> Dipole (T): |                    | [000%] --(E) --(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <17s> Dipole (T): |####                | [023%] 05s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [046%] 10s(E) 21s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [049%] 10s(E) 20s(X)
 <22s> Dipole (T): |#########           | [047%] 10s(E) 20s(X)
 <22s> Dipole (T): |##########          | [051%] 10s(E) 19s(X)
 <27s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [070%] 15s(E) 21s(X)
 <27s> Dipole (T): |##############      | [071%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [072%] 15s(E) 20s(X)
 <27s> Dipole (T): |##############      | [074%] 15s(E) 20s(X)
 <32s> Dipole (T): |##################  | [094%] 20s(E) 21s(X)
 <34s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <32s> Dipole (T): |##################  | [093%] 20s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)
 <32s> Dipole (T): |##################  | [094%] 20s(E) 21s(X)
 <33s> Dipole (T): |####################| [100%] 21s(E) 21s(X)


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] A system call received a parameter that is not valid.
 <32s> Dipole (T): |################### | [095%] 20s(E) 20s(X)
 <33s> Dipole (T): |####################| [100%] 20s(E) 20s(X)
 <32s> Dipole (T): |################### | [096%] 20s(E) 20s(X)
 <33s> Dipole (T): |####################| [100%] 20s(E) 20s(X)


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: Unknown file format
 <32s> Dipole (T): |################### | [098%] 20s(E) 20s(X)
 <33s> Dipole (T): |####################| [100%] 20s(E) 20s(X)


 <34s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use


 <33s> [M 0.354 Gb] Free WF (0.808)
[ERROR] STOP signal received while in :[05] Static Dielectric Matrix
[ERROR][NetCDF] NetCDF: String match to name in use

tail r_em1s_01 :

Code: Select all

 [04] External QP corrections (X)
 ================================


  [04.01] QP Corrections extrapolation
  ====================================

  -- [QP@X] Linear/Quadratic extrapolation -------------------
  === QP/DB derived ===
  === Additional ===
   Energies 0th order c/v [ev]: 0.632000  0.000000
   Energies 1st order         : 1.000000  1.000000
  ------------------------------------------------------------
  [QP] Fermi level variation [ev]: 0.000000
  [QP] Last Filled/Metallic band :  4   4
  [QP] Ind. Gap Correction  [ev]: 0.632000

 [05] Static Dielectric Matrix
 =============================

 [WF loader] Normalization (few states)  min/max  :0.302E-10  1.00    


 [ERROR] STOP signal received while in :[05] Static Dielectric Matrix

 [ERROR][NetCDF] NetCDF: String match to name in use

tail r_em1s

Code: Select all

 [04] External QP corrections (X)
 ================================


  [04.01] QP Corrections extrapolation
  ====================================

  -- [QP@X] Linear/Quadratic extrapolation -------------------
  === QP/DB derived ===
  === Additional ===
   Energies 0th order c/v [ev]: 0.632000  0.000000
   Energies 1st order         : 1.000000  1.000000
  ------------------------------------------------------------
  [QP] Fermi level variation [ev]: 0.000000
  [QP] Last Filled/Metallic band :  4   4
  [QP] Ind. Gap Correction  [ev]: 0.632000

 [05] Static Dielectric Matrix
 =============================

 [WF loader] Normalization (few states)  min/max  :0.302E-10  1.00    

 [WR./SAVE//ndb.dipoles]-------------------------------------
  Brillouin Zone Q/K grids (IBZ/BZ):   752  27000    752  27000
  RL vectors                   (WF): 2685
  Electronic Temperature        [K]: 0.000000
  Bosonic    Temperature        [K]: 0.000000
  X band range           :   1   50
  X e/h energy range [ev]:-1.000000 -1.000000
  Metallic bands         :  4
  Filled bands           :  4
  RL vectors in the sum  : 2685
  [r,Vnl] included       :no
  Transitions ordered    :yes
  Using shifted grids    :no
  Field momentum norm    :0.1000E-4
  Wavefunctions          :Perdew & Zunger (xc)
 - S/N 000000 ---------------------------- v.03.02.03 r.676 -

 [ERROR] STOP signal received while in :[05] Static Dielectric Matrix

 [ERROR][NetCDF] NetCDF: String match to name in use

 [ERROR] STOP signal received while in :[05] Static Dielectric Matrix

 [ERROR][NetCDF] NetCDF: String match to name in use

 [ERROR] STOP signal received while in :[05] Static Dielectric Matrix

 [ERROR][NetCDF] NetCDF: String match to name in use

The other r_setup sometimes look like r_em1s and sometimes like r_em1s_01.

What is the problem? If you need more infos tell me.
Thanks!

Marco

[myrta gruning]

Dear Marco

I reproduced the strange behavior of the multiple log/report files when using -S, but I did not get any further problem. I suspect could be specific either of the compiler or of the netcdf compilation (I am just running on a local cluster).
Are you on the sp6 of cineca?
In the meanwhile I would suggest to see if calculating first a part of q vectors than the rest (e.g. 1|200 than 1|400, etc.) it works (so to see if the problem with restarting was due to the fact the job was halted while the file was written or is also due to problems with netcdf). The best is to try with a small dummy job.

Regards,
Myrta

[marco.govoni]

Dear Myrta,

so if the production of multiple l/r files really does not affect the calculation, the problem is in my netcdf. I am running on sp6 CINECA and hence using modules. I will contact Cineca next week and ask if there is a problem in this.

I tried also with a simply 'yambo' (without -S). A first run with q from 1 to 2 is done correctly (without production of many log and report files). Then the second run of q (from 1 to 4) understands that in the database there is just the q=1, tries to recalculate the q=2, and when it approaches q=3.... NetCDF error!

Let's hope in the CINECA staff. I will post the answer.
In the meanwhile, thanks and happy halloween.

Marco

[andrea marini]

There is clearly a problem in the GPL version when a parallel job is launched using the "-S" option. I am working on it.

Andrea

[andrea marini]

A devel patched source the could solve the problem has been posted right now in the SVN repository. It corresponds to revision 12. Please follow the instructions in the Yambo download page to access the SVN repository.

Andrea

[marco.govoni]

I tried:

Code: Select all

svn checkout svn+ssh://MYUSERNAME@scm.qe-forge.org/svn/yambo
svn: Network connection closed unexpectedly

is the command correct? Or does it mean I have to reset my internet connection?

Marco