The ABINIT Users Mailing List ( CLOSED )

[Alain Jacques <ajs.jacques@gmail.com>]

Hello Jim,

jimprtlnd01@gmail.com wrote:
> ...
>
> I was able to run the test manually as you described.  The test ran
> successfully, and the output file is indeed nearly identical to the 
> reference
> file.
>   

Glad it works.

> So, let's proceed from here.  The test I'm running is a large test, and will
> require using parallel processing, so I need to know I have a solid ABINIS, 
> so
> I can reliably test my ABINIP/openMPI combination.
>   

If you are worry about your parallel build, I would suggest to do a
simple parallel test by hand. It won't be a loss of time, abinit
provided parallel tests makefiles only work with very specific
configurations i.e. they won't work as is on your system - your MPI
setup is probably different.

Again, in a clean folder, copy the following files from the
abinit-5.6.4/tests/paral/Input/ dir :
-rw-r--r--  1 myself  staff      71 Nov 19 21:50 t_kpt+spin.files
-rw-r--r--  1 myself  staff    1012 Nov 19 21:51 t_kpt+spin.in

and copy the following pseudo from the
abinit/abinit-5.6.4//tests/Psps_for_tests/ dir
-rw-r--r--  1 myself  staff  305169 Nov 19 21:51 26fe.pspnc

Edit the t_kpt+spin.files text file; change
"../../Psps_for_tests/26fe.pspnc" line to "26fe.pspnc" (without "") as
the pseudo now resides in the same directory.

Now run the parallel test. In order to work, replace abinip below by the
full path to your abinip executable - or put it in your $PATH. Same
story for mpirun. Check $DYLD_LIBRARY_PATH.  Furthermore the syntax is
valid for openmpi i.e. --mca btl sm,self means to use the shared memory
bit transport layer, good for SMP hardware ; -np 2 requests 2 processes.
mpirun --mca btl sm,self -np 2 abinip < t_kpt+spin.files >& log_paral

... on a fairly recent MBP my build (abinit-5.6.4/gcc-4.2 with arch
x86_64/openmpi-1.2.8) takes about 6 minutes to run this test.

At the end, yu should have a work directory with the following files ...
-rw-r--r--  1 myself  staff    305169 Nov 19 21:51 26fe.pspnc
-rw-r--r--  1 myself  staff      1012 Nov 19 21:51 t_kpt+spin.in
-rw-r--r--  1 myself  staff        50 Jan  7 12:19 t_kpt+spin.files
-rw-r--r--  1 myself  staff    479278 Jan  7 12:26 t.o_DS1_DEN
-rw-r--r--  1 myself  staff  63181614 Jan  7 12:26 t.o_DS1_WFK
-rw-r--r--  1 myself  staff     74570 Jan  7 12:26 t.o_DS1_EIG
-rw-r--r--  1 myself  staff    119723 Jan  7 12:26 t_kpt+spin.out
-rw-r--r--  1 myself  staff     18159 Jan  7 12:26 t_LOG_0001
-rw-r--r--  1 myself  staff     28143 Jan  7 12:26 t.o_DS1_DDB
-rw-r--r--  1 myself  staff    233190 Jan  7 12:26 log_paral

and look at log_paral to check the results of the run. Does it work?

> When I "cd tests" and "make tests_acc", I seem to get the same error over 
> and
> over.  It seems to be finding the ABINIS executable, but it's exiting
> immediately, failing.  Specifically, "STOP 1".        Then, when it tries 
> to do the
> diff, it can't because the output file doesn't exist.  Example from the 
> output:
>
> trf1_6
> trf1_6
> Case_rf1_6:
> trf1_6
> trf1_6
> File abfiles.run created, starting abinit
> STOP 1
> Finished abinit, comparing trf1_6.out with
> /UnixSource/abinit-5.6.4/tests/tutorespfn/Refs/trf1_6.out
> diff: trf1_6.out: No such file or directory
> Doing floating point compare of trf1_6.out with
> /UnixSource/abinit-5.6.4/tests/tutorespfn/Refs/trf1_6.out and option -medium
> ...
>
> And then it does the same for the next file.  Now, I'm just guessing at the
> interpretation.  I can't say for sure that it IS finding the exec.
>
> Thanks for helping me.        Jim
>   

I had a look on your uploaded logs ... the *.in files are not found ; it
is difficult for me to figure out why. The make tests_min, tests_acc,
... work if you use them correctly :-). Here is the logic. Abinit
configure/compile system expects to be invoked in a separate build
directory i.e. after a "tar xzf abinit-xxx.tar.gz", "cd abinit-xxx" and
then "mkdir tmp-build", "cd tmp-build", "../configure --prefix=....",
"make". In other words, it is recommended not to "./configure" in the
root source dir. And then, after the "make" - btw "make multi" is still
cranky -, from the tmp-build "cd tests" and "make tests_min" or "make
tests_acc". And it should work like a charm i.e. find the execs that
reside in tmp-build/src/main, the tests inputs and psps that reside in
tmp-build/../tests/xxx. Don't try to move your source directory or to
reapply the tests in your prefix/abinit/5.6/xxx dir after a "make
install". "make tests_min4" or _acc4 call 4 instances of abinis at the
same time - not a real abinip parallel test suite.

Cheers,

Alain