The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <m_mikami@hf.rim.or.jp>]

Dear all, 

I have noticed something about the tests about the PAW...
(Test_v4/t06-08, 94, Tutorial/tpaw*)
I am running Test*/Tutorials of v.4.6.4, by typing
"make tests_allseq" on my Linux box (ia32) and other platforms.

With Intel fortran compiler v.7.1 (Build 20040309Z), 
it runs fine; there is no big difference in "fldiff.report" files.
But, with IFC v.8.1 (Build 20050520Z, l_fc_pc_8.1.028),
quite large numerical differences between the output files 
and the attached references appear very large. In passing,
The most tutorials (tpaw1_2 to 1_6) fail with errors.
(The diff* files is put as "IFCv81_v464_v4.tar.gz" on the Shared web:
 http://www.abinit.org/wws/d_read/forum/ (*))

In the above tests, the relevant compiler options are like this:
FFLAGS=-FR -O3 -xW -tpp7
FFLAGS_Src_2psp =-FR -O0 -xW -tpp7
FFLAGS_Src_2nonlocal =-FR -O0 -xW -tpp7
FFLAGS_Src_3iovars =-FR -O0 -xW -tpp7
FFLAGS_Src_9drive =-FR -O0 -xW -tpp7
FFLAGS_LIBS= -O3 -xW -tpp7
(The only difference is the line "FC="; IFC v.7.1 or v.8.1)

On the MacOS X (xlf v.8.1), I do not have any problems 
with Test_v4/t04-t06, but I see a sudden death (without 
any error message, during "ITER 2" (with the end of writing
"Non-SCF iterations: k pt #   2 ...") with Test_v4/t94; 
in passing, I had no problems with Test_v4/t94 of v.4.6.3
with the same compiler/compiler options...

Then, I am now finding some similar numerical differences
about the same Tests/Tutotials with the (quite old) Fujitsu 
vector machine... (even though the numerical difference seem 
much smaller...)

So, the PAW part may be dependent on compilers ... ?
This is not described in ~Infos/known_problems.4.6.x,
so please let me report this ...

Best regards,
Masayoshi

P.S.(*) I intended to include the tpaw*log files, too, but 
it failed to transmit the big file (compressed size: 500KB)
to the Shared web (and ftp.abinit.org)... I can send the
error log files for Tutorial/tpaw*, if requested.

P.S.2: on the MacOSX, I had the same problem of "P46.17."
 described in ~/Infos/known_problems.4.6.x...