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244 Commits

Author SHA1 Message Date
Federico Ficarelli 3f19b51570 Re-enable build of LAX test 2020-09-29 18:11:33 +02:00
Federico Ficarelli a766ac0a6c Temporarily disable build of broken LAXlib/test.f90 
This test driver is currently broken due to changes made
to laxlib_diagonalize. Needs to be fixed.
 2020-09-29 18:11:33 +02:00
Federico Ficarelli 4853fe5cd4 Add qe helper to preprocess explicitly fortran sources 2020-09-29 18:11:33 +02:00
Federico Ficarelli d3d170d838 Add global defs to LAX fortran preprocessed headers 2020-09-29 18:11:33 +02:00
Federico Ficarelli 921853902e Update build system to latest changes from upstream 2020-09-29 18:11:33 +02:00
Daniele Cesarini 2940caddd6 Dependencies to compile QE in shared libraries 2020-09-29 18:11:33 +02:00
Daniele Cesarini c6977f8de9 Added ELPA to cmake toolchain 2020-09-29 18:11:32 +02:00
Daniele Cesarini 2643568f60 Added cmake for scalapack 2020-09-29 18:11:32 +02:00
Daniele Cesarini e736e1c01c Fixed missing dependencies to OpenMP 2020-09-29 18:11:32 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Federico Ficarelli 2adf2e3f44 Make qe_install_targets variadic 2020-09-29 18:11:30 +02:00
Federico Ficarelli eae3181733 Streamline targets naming 2020-09-29 18:11:30 +02:00
Federico Ficarelli efbb7086ee Update QE::LAXlib target sources 
Since some QE::LAXlib source files have been moved/deleted,
update it according to the latest changes.
 2020-09-29 18:11:30 +02:00
Federico Ficarelli c713248d91 Make qe_add_library work with interface targets 2020-09-29 18:11:30 +02:00
Federico Ficarelli b4eb2fd490 Remove useless features target 2020-09-29 18:11:30 +02:00
Federico Ficarelli ba61edaebb Fix component names case 2020-09-29 18:11:30 +02:00
Federico Ficarelli 4593deec27 Add support for targets installation 2020-09-29 18:11:30 +02:00
Federico Ficarelli e03111dca6 Add unit tests support 2020-09-29 18:11:29 +02:00
Federico Ficarelli 9f58ebece4 Add CMake support for LAXLib 2020-09-29 18:11:29 +02:00
Federico Ficarelli ce7c15c3b0 Make qe_install_targets variadic 2020-09-29 18:11:29 +02:00
Federico Ficarelli 76fc3030ce Streamline targets naming 2020-09-29 18:11:29 +02:00
Federico Ficarelli f578771832 Update QE::LAXlib target sources 
Since some QE::LAXlib source files have been moved/deleted,
update it according to the latest changes.
 2020-09-29 18:11:28 +02:00
Federico Ficarelli 241ad122e0 Make qe_add_library work with interface targets 2020-09-29 18:11:28 +02:00
Federico Ficarelli bf4c480389 Remove useless features target 2020-09-29 18:11:28 +02:00
Federico Ficarelli f01e1e21b0 Fix component names case 2020-09-29 18:11:28 +02:00
Federico Ficarelli 282558e285 Add support for targets installation 2020-09-29 18:11:28 +02:00
Federico Ficarelli d8ba2825a3 Add unit tests support 2020-09-29 18:11:28 +02:00
Federico Ficarelli e0673accd6 Add CMake support for LAXLib 2020-09-29 18:11:28 +02:00
Federico Ficarelli 3798ea574f Ensure compile time constant definition 2020-09-29 18:11:28 +02:00
Pietro Bonfa adbd539a5d When compiling with GPU acceleration, make serial diagonalization always the default. 2020-09-10 19:57:55 +02:00
Pietro Bonfa eee38dac79 When compiling with GPU acceleration, make serial diagonalization always the default. 2020-09-09 10:16:55 +02:00
Pietro Bonfa b974b6dae4 Merge branch 'develop' into gpu-develop 2020-08-04 08:27:59 +02:00
Pietro Bonfa c7f5a80894 Always check GPU allocations to avoid misleading error messages in accelerated subroutines 2020-08-03 13:21:30 +02:00
Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
Pietro Bonfa db871e6906 Merge branch 'cp-gpu-milestone1' into gpu-develop 2020-05-06 13:00:41 +02:00
Pietro Bonfa 660b973a69 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
Paolo Giannozzi f8c6b655d8 Duplicated SAVE 2020-04-29 08:45:15 +02:00
Pietro Bonfa 46d2a63bb9 Fixed and increased error reporting in LAXlib 2020-04-28 12:24:06 +02:00
Pietro Bonfa c4c2417226 Merge branch 'develop' into gpu-develop 2020-04-26 16:43:48 +02:00
Pietro Bonfa c735d989ef Implementation of serial eigensolver with CU_BLAS, from C. Cavazzoni 2020-04-22 13:15:41 +02:00
carcava f115652c27 resolving issue with CUSOLVER macro 2020-04-16 17:46:26 +02:00
carcava 73b7a967fa Merge branch 'gpu-develop' into cp-gpu-milestone1 
Conflicts:
	CPV/src/init.f90
	LAXlib/la_helper.f90
 2020-04-16 00:28:10 +02:00
Pietro Bonfa 1621642b65 Merge branch 'develop' into gpu-develop (and fixed CPU compilation) 2020-04-13 14:28:39 +02:00
Pietro Bonfa f451772e75 Fix GPU compilation with __USE_CUSOLVER 2020-04-11 11:27:54 +02:00
Paolo Giannozzi 439e62af37 Complex BLAS functions ZLADIV and ZDOTC in pzhptrd replaced (by a simple 
division the former, by dot_product the latter). Fixes issue #165 and likely
other obscure segfaults in some machines (notably, Macintosh but not only).
In general, all ZDOTC should be replaced either by DDOT when possible, or
by dot_product otherwise. There are many left in linear-response codes. This
one was likely the last instance in PP (via projwfc.x that does not actually
need to use pzhptrd, but it still does)
 2020-04-08 16:21:44 +02:00
carcava 75c1cc71db Merge remote-tracking branch 'origin' into cp-gpu 
Conflicts:
	CPV/src/cp_interfaces.f90
	CPV/src/nl_base.f90
	CPV/src/ortho.f90
	LAXlib/la_helper.f90
	LAXlib/ptoolkit.f90
 2020-04-06 17:53:29 +02:00
Pietro Bonfa abb69789d3 Merge commit '21fe3406' into gpu-develop 2020-04-05 12:51:33 +02:00
Pietro Bonfa e2605dae3a Merge commit 'c05a4a90e1551c27bcb12ad8d3edd82ac1cad659' into gpu-develop 2020-04-05 12:23:39 +02:00
Pietro Bonfa a884abc43f Merge commit '4baa5f0f' into gpu-develop 2020-04-05 11:27:30 +02:00
carcava 635e22e1eb aligning with q-e 2020-04-01 17:41:08 +02:00
Pietro Bonfa ce9a2e9552 Updated LAXlib timers 2020-03-28 12:08:39 +01:00
carcava bb0bc2a301 aligning with q-e 2020-03-18 00:43:36 +01:00
carcava 5f5fefb6ed - more data to the GPU, more optimizations 2020-03-16 08:43:05 +01:00
carcava 38e4fc31b5 Merge remote-tracking branch 'origin' into cp-gpu 2020-03-13 17:23:53 +01:00
Pietro Bonfa 74b0ff4e77 Better and more accurate timing 2020-03-07 15:24:46 +01:00
carcava f514bf7def bug fix in GPU LA driver, for spin polarized simulations 2020-03-06 19:28:44 +01:00
carcava 32b52d50d9 - optimization and bug fixing for spin polarized simulation 2020-03-06 18:14:33 +01:00
giannozz bcb35c86b9 Merge branch 'scalapack' into 'develop' 
Default ndiag/northo

See merge request QEF/q-e!818
 2020-03-06 12:43:19 +00:00
Fabio Affinito 56181b3a60 fix to adapt test.f90 to the new laxlib apis 2020-03-06 11:21:55 +01:00
giannozz 72f2cb7952 This small change in the default number of processors for linear algebra 
(use all, not half) was present in v.6.5 but it has disappeared since.
If there are good reasons not to revert to 6.5 behavior, please close it
 2020-03-04 17:01:15 +01:00
carcava 584e14272e optimization and clean ups 2020-03-04 08:43:03 +01:00
carcava ade1239325 adding cudasolver driver for simple eig. problem 
more porting to cuda
 2020-03-01 19:09:57 +01:00
Thomas Zeiser 918a61c276 Updated ELPA API to support ELPA 2017-2019 
based on issue #144 and the commit
  From: Ifeanyi <ifeanyi@nb-20-96.ictp.it>
  Date: Fri, 29 Nov 2019 10:48:42 +0100
  Subject: [PATCH] Updated ELPA API
  fcfd0874c5

with one change in PW/src/setup.f90 removed which has already been
applied by 61c416dc43
 2020-02-28 19:54:12 +01:00
carcava 6dad052c07 adding GPU version of some basic routines 2020-02-24 13:06:31 +01:00
carcava 4bd1321a2d bug fixing, now the code works in parallel with multiple GPU 2020-02-21 15:09:17 +01:00
carcava c994db4f6f more GPU porting 2020-02-15 21:02:21 +01:00
carcava 9539823adb - more cudizations 2020-02-09 23:41:33 +01:00
carcava 53191ce882 addin support for CUDA serial diagonalizer 2020-02-09 11:01:02 +01:00
Pietro Bonfa ed83176255 Merge branch 'develop' into gpu-develop 2020-02-07 19:53:18 +01:00
Pietro 9373181df4 Adding GPU subroutines to LAXlib 2020-02-05 15:57:05 +00:00
Paolo Giannozzi 462d8d63fe It is safe to check that arrays allocate into desc_init are not already 
allocated
 2020-02-04 10:35:48 +00:00
Paolo Giannozzi b89ca39069 Allocations moved inside desc_init 2020-02-03 22:06:52 +00:00
Paolo Giannozzi e265446d5d More desc_init harmonization: second version of desc_init moved to laxlib as 
well. Not sure what is the difference between the two versions, though.
 2020-02-03 20:21:20 +00:00
Paolo Giannozzi dee8f970d2 desc_init moved into LAXlib 2020-02-03 11:02:41 +00:00
Pietro Bonfa 4725c3f548 Merge branch 'develop' into gpu-develop 2020-02-02 15:02:57 +01:00
Pietro Bonfa 1283550df2 Updated LAXlib 2020-02-02 12:14:42 +01:00
carcava fbd3123d4f adding single precision version of few subroutines, and making LAXlib 
the same as for the mixed-precision branch
 2020-02-02 11:25:06 +01:00
Carlo Cavazzoni 62d106d25c - fix errors in the interface 2020-02-01 22:48:13 +01:00
Carlo Cavazzoni 1664399a74 - adding subroutine to initialize multiple descriptors 2020-02-01 22:37:14 +01:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
Paolo Giannozzi df3cbf7dd4 Unused (#ifdef'ed) code in new laxlib contains references to two routines 
that are present only iwth an appended _x and no interface. Most linkers
don't complain but old PGI did. For the time being: added _x to calls.
 2020-01-30 22:22:03 +01:00
giannozz 2d7b169cef globla => global 2020-01-29 09:42:52 +01:00
Paolo Giannozzi ffd53eb4da Dependencies updated 
Two routines in KS_Solvers/PPCG aligned to latest LAXlib changes
 2020-01-28 14:58:32 +00:00
fabioaffinito 14d1d4f270 Deleted LAXlib/a 2019-11-26 16:13:11 +00:00
Fabio Affinito d3affeae5d test 2019-11-26 17:05:47 +01:00
Pietro Bonfa 538691f5af Merge branch 'develop' into gpu-develop 2019-10-29 19:14:29 +01:00
giannozz ca4e1ab597 oops ... 2019-10-22 16:24:26 +02:00
giannozz b95638c980 Default maximum number of processor for linear algebra set to the number of 
available processors and not half that much (if using ScaLAPACK), as proposed
by Ye Luo in issue #8.
 2019-10-22 16:08:36 +02:00
Pietro Bonfa 91ebfd1a5d Bug left from LAXlib communicators update fixed. 2019-10-07 16:30:39 +02:00
Pietro Bonfa c1cbe1be1d Aligned gpu-develop with develop 2019-10-02 21:08:11 +02:00
Carlo Cavazzoni aa10dc7765 - bug fix: inconsistent interface block 
- clean up
 2019-09-22 08:28:12 +02:00
Carlo Cavazzoni 2ab74effc0 Merge branch 'develop' into laxlib 2019-09-20 15:08:36 +02:00
Carlo Cavazzoni 2274ab71d8 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-20 15:06:47 +02:00
Lorenzo Paulatto d4055fd986 New UPF tool and a few minor fixes 2019-09-20 12:57:10 +00:00
giannozz fad4581a03 qe_pztrtri and qe_pdtrtri: split communicators were created on all processors 
but freed only on active processors. Should fix the crashes occurring in long
runs, reported in issue #140. Found by Carlo Cavazzoni.
 2019-09-10 10:34:12 +02:00
Pietro Bonfa a9588fc4f2 Added cusolver to LAXlib. Yet to be enabled in configure 2019-09-02 18:22:20 +02:00
Pietro Bonfa 2c8b38d336 Mergin develop with gpu-develop 2019-08-21 19:14:52 +02:00