cavazzon
6748616e7c
- allocated memory statistic using mallinfo. Mallinfo seems the most
...
used function to get the allocated memory by a process.
Is available on Linux and AIX, and possibly on many other systems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3207 c92efa57-630b-4861-b058-cf58834340f0
2006-06-26 07:50:31 +00:00
giannozz
0032789b2f
Only the __AIX case is kept (it was the only nonobsolete working one)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2972 c92efa57-630b-4861-b058-cf58834340f0
2006-03-28 15:39:28 +00:00
giannozz
98c63ca797
- Miscellaneous fixes of compilation errors left after last changes
...
- support for cray-xt3 (courtesy of Axel Kohlmeyer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2707 c92efa57-630b-4861-b058-cf58834340f0
2006-01-15 20:18:53 +00:00
cavazzon
f88ba38509
- more CP/FPMD merging
...
- clean-up
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2183 c92efa57-630b-4861-b058-cf58834340f0
2005-09-15 16:51:35 +00:00
cavazzon
1def6582dd
- cpflush substituted everywhere with flush_unit
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1972 c92efa57-630b-4861-b058-cf58834340f0
2005-06-22 08:29:25 +00:00
giannozz
d450333ead
Various fixes for Mac by AK
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1797 c92efa57-630b-4861-b058-cf58834340f0
2005-04-13 13:36:49 +00:00
ballabio
f3a972dc49
now also clib has a make.depend [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1723 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 11:24:02 +00:00
ballabio
765729b8b3
merged make.sys and make.rules together
...
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
2005-03-08 18:44:10 +00:00
ballabio
05c09e6b2e
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1439 c92efa57-630b-4861-b058-cf58834340f0
2004-11-11 14:10:58 +00:00
giannozz
1648ab6bf2
Patches from Axel Kohlmayer:
...
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
2004-10-26 09:32:48 +00:00
giannozz
f17501572d
Support for mac-osx added (contributed by Pascal Thibaudeau)
...
Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
2004-08-09 16:35:51 +00:00
sbraccia
e6ba27616a
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1013 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 17:28:48 +00:00
sbraccia
0caeadbd7b
Machine-dependent definitions are now contained in two different files (both in /include):
...
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 17:25:37 +00:00
sbraccia
e2f9ed9dc0
NEB: stdout (which is redirected on file) is always flushed.
...
The flush() is preprocessed (on AIX it is called flush_).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@998 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 12:06:53 +00:00
giannozz
45760a7a5f
More T3E glitches: getarg must be preprocessed
...
|| instead of | in clib/cp.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@985 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 14:13:24 +00:00
ballabio
eb22926786
added support for g95
...
several small fixes to get it to compile [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 13:06:16 +00:00
cavazzon
9b67f06d87
- date_and_tim moved to flib and used by all code,
...
- cleanup in clib
- tictac substituted by start_clock/stop_clock
- other cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@751 c92efa57-630b-4861-b058-cf58834340f0
2004-03-28 21:36:28 +00:00
cavazzon
d15696e8a0
Porting of NEB to CP
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@712 c92efa57-630b-4861-b058-cf58834340f0
2004-03-11 17:03:51 +00:00
giannozz
88f90f0851
Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@681 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 16:26:48 +00:00
giannozz
b0fb00f5c8
Oops, first newly introduced bug (phonon+pools again) fixed...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@671 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 14:13:49 +00:00
giannozz
0cee77cee0
More last-minute fixes...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@629 c92efa57-630b-4861-b058-cf58834340f0
2004-02-20 09:56:53 +00:00
cavazzon
962296d977
deallocation statements added to CPV
...
for neb like dynamics
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@601 c92efa57-630b-4861-b058-cf58834340f0
2004-02-16 09:53:00 +00:00
sbraccia
ae61b66ca2
Againg a bug in c_mkdir (a string terminator was missing).
...
This should be the final fix.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@448 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 13:53:29 +00:00
sbraccia
9bde3085bb
Several bugs fixed in neb (CI_scheme = 'manual') and in the way c_mkdir was called.
...
Cleanup of bfgs_module.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@445 c92efa57-630b-4861-b058-cf58834340f0
2003-12-06 10:32:04 +00:00
ballabio
ff247c327d
Cleanup [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 15:47:00 +00:00
ballabio
e98500b0e6
Removed unneeded #ifdef: including <time.h> is going to work everywhere
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@405 c92efa57-630b-4861-b058-cf58834340f0
2003-11-19 17:08:57 +00:00
giannozz
13c7c24763
Workaround for icc incompatibility
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@396 c92efa57-630b-4861-b058-cf58834340f0
2003-11-14 14:02:35 +00:00
sbraccia
328cc81a47
c_mkdir.c modified to be "underscore independent"
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@370 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 16:32:09 +00:00
sbraccia
83c269e706
Added a wrapper to the libc function mkdir() (clib/c_mkdir.c)
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@369 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 15:56:03 +00:00
giannozz
68d5d51797
changes for HP PA-Risc
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
2003-10-03 17:30:09 +00:00
giannozz
50721c74a0
more Nec fixes
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@303 c92efa57-630b-4861-b058-cf58834340f0
2003-09-08 08:01:14 +00:00
cavazzon
534f1a5db5
FPMD berry_phase and polarizability made shareable by other codes
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
2003-07-10 16:59:11 +00:00
giannozz
6dc987f2fe
Yet another line continuation problem in bp_c_phase.f90 (with ifc)
...
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
2003-06-12 11:23:17 +00:00
giannozz
5772acd872
Some cleanup in ggen, __OLD_GGEN stuff removed,
...
same code (almost) for PW and Gamma versions
version number updated, manual updated
Lahey installation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
2003-05-05 16:10:51 +00:00
cavazzon
07c97593b8
- cleanup
...
- serial code sticks enabled with fftw to (then we should check when
it is worth to use them, in most cases seems convenient)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
2003-05-01 22:47:53 +00:00
cavazzon
4831aaabac
FPMD:
...
cleaning + removing of redundant files ( now in Modules )
now FPMD rely entirely on Module/fft_scalar and Module/fft_base
CPV:
fft drivers, in the parallel case, now rely entirely on fft_scalar
CPV depends on FFTW only through fft_scalar which in turn calls
the wrappers contained in clib/fft_sticks, in other words CPV and
FPMD are now completely isolated from FFTW primitives.
PW:
clocks.f90 moved to Modules
scnds.f90 moved to flib
When __AIX is defined PW now uses Module/fft_scalar drivers too.
For testing and debugging, usage of fft_scalar or
cft_sp drivers can be selected, for the time being, defining or undefining the
__FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.
fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
is still there for testing and debugging
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
2003-04-20 22:22:26 +00:00
cavazzon
a382fc8065
All CPV and FPMD FFTW drivers moved to Modules/fft_scalars.f90
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@169 c92efa57-630b-4861-b058-cf58834340f0
2003-04-19 16:39:25 +00:00
cavazzon
908a82d32e
modified for compatibility with other codes
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@158 c92efa57-630b-4861-b058-cf58834340f0
2003-04-17 22:10:24 +00:00
giannozz
cb0e24eda7
File name harmonisation:
...
filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
2003-02-28 17:16:27 +00:00
cavazzon
0d8fb8b997
CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI
...
Make.origin now works for all codes, Make.cp.origin removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@95 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 22:45:04 +00:00
cavazzon
d16e2e87f7
- AIX changed in __AIX
...
- Machine file Make.ibmsp now is common to all codes,
Make.cp.ibmsp removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
2003-02-23 11:34:24 +00:00
cavazzon
036f258502
cclock patched for real time
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@87 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 15:50:15 +00:00
cavazzon
4455df25ab
fpmd.h merged with machine.h and eliminated
...
use of machine.h extended to CPV in place of compiler macro
other minor changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@79 c92efa57-630b-4861-b058-cf58834340f0
2003-02-16 15:16:33 +00:00
cavazzon
e15471940a
RANLIB removed, ar -> $(AR)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@78 c92efa57-630b-4861-b058-cf58834340f0
2003-02-16 09:41:45 +00:00
giannozz
312e17a71f
FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@77 c92efa57-630b-4861-b058-cf58834340f0
2003-02-15 18:03:15 +00:00
cavazzon
6485045722
1) directory flib now contains only commons general pourpose subroutines,
...
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .." added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .
everything seem to compile fine,
at least on IBM
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
2003-02-13 23:10:25 +00:00
cavazzon
aa8d833a4f
- new common module "cell_base.f90" containing basic
...
types and subroutines related to the simulation cell
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 23:19:35 +00:00
giannozz
e522b5ee66
Support for nec sx6 (PW)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@61 c92efa57-630b-4861-b058-cf58834340f0
2003-02-11 21:31:06 +00:00
cavazzon
6c205ec03a
- variable gamma_only added to restart file
...
- Make.fpmd.lnx.pgi compatible with cpv
- fix for PW/scnds.f90 with PGI compiler
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 23:07:52 +00:00
giannozz
99d3a31e2e
Makefiles modified to work if some directory is missing
...
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
2003-01-25 18:05:41 +00:00