The ABINIT Users Mailing List ( CLOSED )

["Zhang Mike" <mz24cn@hotmail.com>]

Because the available parallel version of ABINIT for PC-Linux cluster is 
very old, last week I tried compiling ABINIT based on Lam-MPI interface and 
PGI-F90 compiler on a 8 node plus a server node PC-Linux beowulf cluster. I 
compiled and RUN the sequential version and the parallel version 3.3.4 all 
SUCCESSFULLY. I would like to upload the binary files of PC-Linux beowulf 
cluster parallel version if required. You also can make the parallel 
version by yourself. Only should you notice the makefile_macro must be 
modified to fit the path setup of your cluster.

However, I encountered several "odd" problems and I will describe them in 
details.

I found when launching "make", it firstly invoked the "cpp" such as:
  /lib/cpp -C -DP6 -P -DMPI respfn.f
As we know, macro P6 and MPI are required when building the parallel 
version on PC. Cpp generated respfn_cpp.f which would be compiled by pgf90. 
However, I found "cpp" also paid attention to the comments in source files 
which began with a '!' or '!!'. The majority of source files are compiled 
successfully except tddft.f, initsph.f, mkffnl.f. For example, the error is
  /lib/cpp -C -DP6 -P tddft.f > tddft_cpp.f
  hf77 -Mextend -Mfree -O2 -c tddft_cpp.f
  PGF90-S-0034-Syntax error at or near , (tddft_cpp.f: 55)
The 55th line of tddft.f is 
  !!  systems: Theory, Computational Methods, and Functionals", by M.E. 
Casida,
After compiling by cpp, it changed into (in tddft_cpp.f)
  !!  systems: Theory, Computational Methods, and Functionals"
                                                              , by M.E. 
Casida,
I don't know why there exists the carriage return character in the line 
after cpp's compilation. The phrase ", by M.E. Casida," inevitably incurred 
a compilation error. I tried deleting the "-C" switch on cpp command line 
but it was no use. So I simply got rid of the 54-55th line of tddft.f to 
remove the error.
The compilation errors in initsph.f and in mkffnl.f are similar as that in 
tddft.f. I changed the 20th line of initsph.f,
  !!       pawsph% nphi      -   "     "   "      "     "  "  phi    " 
(there are odd " characters)
into
  !!       pawsph% nphi      -   "     "   "      "     "  "  phi    "" 
(there are even " characters)
and changed the 10th, 12th, 81st, 92nd lines of mkffnl.f,
  !!   ... FFNL's ...
into 
  !!   ... FFNL''s ...
All was Okay and compilation was accomplished.

Then I run the built parallel version as follows, (enter Test_in directory)
  mpirun -np 8 ../abinip <test1.files >&test1.log
All results are same as those of suquential version, but it seems the 
abinip is not faster than abinis :( 

I am also tring to build abinip by Intel Fortran Compiler. I've found the 
binaries compiled by IFC run faster than that by PGI on PC. Unfortunately, 
I have downloaded IFC_for_Linux several times but all are corrupted (it is 
very big, up to ac. 80MB). Let me try again :) 

Good continuation,
Mike Zhang

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| Zhang Hua                                            |
| M.S. Candidate                                       |
| The 11th Lab of Institute of Plasma Physics,         |
| Chinese Academy of Science                           |
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