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Author SHA1 Message Date
obm 270b8b0b59 This is a first attempt to make "ppc64" machine type relevant with 
IBM-LINUX-SLURM combination. I think this should not break compatibility,
with whatever that was intended with ppc64, but I do not have resources to test.
This is still highly experimental!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7152 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-19 15:09:21 +00:00
giannozz ac98aeb226 Cnfigure OpenMP again - there was still a misspelled variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7097 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-25 07:36:27 +00:00
giannozz 21603c0efd Incorrect LDFLLAGS for openmp - please check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7096 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-24 21:24:27 +00:00
giannozz cf9b19fdc7 option -allow-multiple-defintions only on BG, not on other IBM machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7093 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-19 08:36:46 +00:00
degironc f7b9561abc --enable-exx added to the configure script. 
If given make.sys is set so that the exact exchange part is compiled. No
need to manually edit it


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7090 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-17 16:05:13 +00:00
degironc edabe8c004 correct determination of dependencies for ACFDT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7078 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:23:57 +00:00
marsamos d6f5e4c3e2 small update to NEB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7040 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 12:16:05 +00:00
degironc 954d39aae8 small update to ACFDT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7016 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-25 09:20:45 +00:00
degironc 4d3e329b8f add ACFDT directory in the list checked for dependencies 
look for dependencies only if a directory exists


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7011 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-23 13:12:29 +00:00
nn245 ead25648b1 Deactivate probing for MKL scalapack. Automatic configuration needs to be solved. (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7001 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-20 12:13:30 +00:00
nn245 4e0a959e10 Search for MKL blacs&scalapack (needs further testing!) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6944 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 10:13:36 +00:00
nn245 52df726c60 Correct comment in configure.ac (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6943 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 10:13:27 +00:00
giannozz 0fd926309a In previous commit, a linker option was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6894 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-09 08:29:21 +00:00
giannozz 60c56264af configure updated to recognize MASS libs on BG machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6893 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-09 08:02:47 +00:00
giannozz a49a489c85 Minor fixes for BG: better (?) check, on existence of /bgsys filesystem; 
use __ESSL instead on __LINUX_ESSL (not the good choice, at least in Julich)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6887 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-06 17:02:54 +00:00
nn245 85f7d657d0 add -vec-report0 and -par-report0 to ifort compiler options to reduce pointless output (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6864 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:26:45 +00:00
giannozz 5820eb34da Yet another configure glitch with openmp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6807 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 13:15:04 +00:00
giannozz 356a1e73af Missing option in LDFLAGS for BG SMP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6806 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 10:59:34 +00:00
giannozz b6317b7e5a Missing space before and after "=" in "test" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6805 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-29 10:12:38 +00:00
giannozz 62242a4015 How boring to rename a file in cvs ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6803 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 20:00:29 +00:00
giannozz cc81b1665d configure updated for MPI+OpenMP on BlueGene - may or may not work. Use as 
./configure ARCH=ppc64-bg --enable-openmp


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6802 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 19:59:51 +00:00
giannozz 41c8c89044 Oops...one missing space and all machines are BlueGene 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6781 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-21 08:49:42 +00:00
giannozz aa3c1b6356 BG configure glitch (use essl instead of fftw) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6780 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:43:48 +00:00
giannozz 9e313720bc Misc small corrections/updates/additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6779 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:20:32 +00:00
giannozz 72c33e160b First attempt of configure for BlueGene - likely working only for the 
Julich machine. In other places, try "./configure ARCH=ppc64-bg BLAS_LIBS=...
LAPACK_LIBS=... SCALAPACK_DIR=... BLACS_DIR=..."


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6778 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:02:28 +00:00
giannozz ac52ad8adc Make for BlueGene updated to new installation mechanism. Still requires 
some hand work for lapack, may or may not run (but at least it links).
Comments on location of internal lapack library in make.sys.in corrected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6776 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-19 10:52:22 +00:00
obm 8082e1d8ff Mac Os X 10.6 related info&touches 
!Warning: 64 bit support of intel compilers in Mac Os X 10.6.3 is buggy as of
11.1.088, any double complex on-the-fly constant passed to a subroutine i.e.
(1.d0,0.d0), is registered as a crazily small number.

!Warning: Trying to compile 64 bit using intel compilers 11.1.084 and below
results in very hard to debug errors, any on the fly double complex constant
overflows to a very small number leading to NaNs and unexpected zeroes everywhere

Intel compilers <11.067 are not supported under MacOs 10.6 (Linking Registers fail)

Be sure to use ranlib in compatibility mode


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6771 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-15 23:43:19 +00:00
giannozz 4a40332d1a No reason to have two different ways to detect mkl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6768 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-14 13:12:54 +00:00
giannozz 780f09d0f8 Cray XT confusion: both "crayxt" and "crayxt4" are used (the user guide 
documents the latter). They should be equivalent.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6759 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-12 08:07:42 +00:00
obm 261ede1620 Sadly, the workaround for mkl does not work in MacOs. This patch eneables correct detection for 
64 bit libraries. PW compiles, but it behaves erratic. Still working on it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6758 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-11 20:04:46 +00:00
nn245 304e2541d5 Revert "configure: check for fftw (not fftw3)" (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6757 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-11 15:49:46 +00:00
nn245 ef33d7352e install/configure: improvements for crayxt (arch=crayxt is now autodetected) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6753 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:46 +00:00
nn245 0cef31c889 install/configure.ac: use AC_PROG_FC rather than the old AC_PROC_F77 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6752 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:36 +00:00
nn245 4c4841c5bc install/configure.ac: fix indentation (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6751 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 17:34:26 +00:00
nn245 d16365b2aa configure: check for fftw (not fftw3) (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6750 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:30 +00:00
nn245 36c741a6b8 Check for libraries blas-3/lapack-3 before blas/lapack (default on Debian/Ubuntu). (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6749 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:21 +00:00
nn245 e5bfde5be5 Add correct detection of pathscale mpif90 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6748 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:01:03 +00:00
nn245 818e1be2a3 install/configure(.ac)?: normalize whitespace (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6747 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-10 16:00:47 +00:00
giannozz a56dcd8856 Updates: Mac OS-X fix, documentation in make.sys.in on how to link fortran 
blas and lapack. What is the usage of FLIB_TARGET by the way?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6694 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 10:14:50 +00:00
obm f0ec0671e9 Small touches for easier compilation in MACOS X 10.6 
This one enables compilation of pw using macports g95 gcc and apple libtool
I still have to test if the compilation was proper.

MacOs X 10.6 is an esoteric operating system, especially how the '64 bit' is
handled. Any help on the matter is really appreciated

1) g95 from macports complain that beta in exx.f90 is not an integer. I did not
 see any reason why it was not an integer either. Please verify

2) apple suplied ranlib has some 'touches' related to 'universal' libraries
which mix 64 bit 32 bit and ppc all together, this results in lost symbols
in some cases (sadly Q-E is one such case). Details at
http://osdir.com/ml/gnu.libtool.general/2002-07/msg00045.html
modifying configure.ac such that in mac pcs ranlib is run in compatibility mode

The next patch will be about MKL. At least in the trial version, MKL is supplied
with ifort by default, however configure does not look for it. I will check
if it is due to some esoteric behaviour, otherwise enable it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6692 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 06:25:01 +00:00
marsamos 8abea0f6c4 added AC_SUBST for topdir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6584 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-01 08:25:26 +00:00
marsamos f12ae44a3e added topdir variable for linking iotk and other libs with plugins 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6583 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-01 08:24:16 +00:00
giannozz c087c07dda Added --use-debug option to configure. Implemented only for a few cases. 
(configure not yet updated)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6552 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-25 17:08:11 +00:00
ferretti 8ddad778e4 -fast option added to LDFLAGS when using sun studio. This is to avoid missing libraries 
due to a symbol name mismatch (__sincos).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6512 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-18 16:08:51 +00:00
giannozz 134cc39ef6 Cleanup of configure: removed several obsolete cases. Documentation 
updated accordingly, removed old stuff.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6508 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 17:07:05 +00:00
giannozz a52eb0f295 Sun compiler name unified to sunf95 for both Solaris and Linux 
(please verify)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6504 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 07:48:18 +00:00
giannozz e9b112ea4e "--with-scalapack" should be the default, as stated in the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6491 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 09:42:50 +00:00
giannozz f0847d5054 Fixed problem on sp6: --with-scalapack + no scalapack = bogus library found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6476 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-09 09:26:08 +00:00
nn245 65ef38ae30 Fix error in configure -- affected compilers without CPP (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6462 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-02 15:01:07 +00:00
nn245 fadb0f945a Add -g flag to gfortran to include debugging symbols for better backtrace information (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6461 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-02 15:00:54 +00:00