scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
21,871 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

218 Commits

Author SHA1 Message Date
Ye Luo 18a0fd5843 Remove obsolete ELPA include. 2022-01-18 00:06:20 -06:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Pietro Delugas 6179ad15a7 fixing one more failing case for blocked Gram-Schmidt gpu version 2021-10-20 12:10:36 +02:00
Pietro Delugas 3b65738662 fixing one more bound issue in blocked Gram-Schmidt for GPUs 2021-10-18 10:13:33 +02:00
Pietro Delugas 082dab30fb fix_issue_in_rmm_diagonalization 2021-10-15 18:39:10 +02:00
Pietro Delugas 152a6816a5 fixing gpu case 2021-09-26 22:21:52 +02:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
Elena De Paoli 38b47df02f Move rotate_xpsi and rotate_xpsi from PW/src into KS_Solver/DENSE 2021-09-23 16:53:13 +02:00
Elena De Paoli e17fb5521f "Tested version of gran_schimdt gamma and kappa gpu" 
fixing dependencies in CMakeLists.txt in KS_SOLVERS
 2021-09-23 08:58:23 +02:00
Elena De Paoli 2274183be9 Add gram_schimdt gpu with devxlib 2021-09-22 23:53:13 +02:00
Pietro Delugas 1068d3a7b6 removal of calls to zdotc for KS_SOLVERS/RMM 2021-08-12 21:46:01 +02:00
Pietro Delugas 3c1b5dae41 fixing compilation after alignement 2021-08-12 20:08:35 +02:00
Pietro Delugas 37a135b31d upgrading CMakeLists files for RMM-DIIS 2021-08-12 20:08:34 +02:00
Pietro Delugas b102d55c8f adding a missing attributes(device) statement in gram_schmidt_k_gpu 2021-08-12 20:08:34 +02:00
Pietro Delugas 615f5d9164 Applying Andrea Ferretti patch 2021-08-12 20:08:34 +02:00
Elena De Paoli 9a89785edb Add final version of gram_schimdt_gamma_gpu 2021-08-12 20:08:34 +02:00
Ivan Carnimeo 23ecd1c407 psi_d, hpsi_d, spsi_d passed directly to gram_schmidt_k_gpu 2021-08-12 20:08:34 +02:00
Ivan Carnimeo e48ade51c3 still on gram_schmidt_k_gpu 2021-08-12 20:08:33 +02:00
Ivan Carnimeo aaf469ae5b some more on gram_schmidt_k_gpu 2021-08-12 20:08:33 +02:00
Elena De Paoli c29cc3679f add on gpu gram_schmidt_gamma_diag subroutine 2021-08-12 20:08:33 +02:00
Elena De Paoli 48e0b198f8 Add completed gpu version of rrmmdiag 2021-08-12 20:08:33 +02:00
Elena De Paoli 8412a8f806 add line_search on gpu in rrmmdiag 2021-08-12 20:08:33 +02:00
Elena De Paoli 1b9d5907d8 correct makefile 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 51bd279882 utils_xpu removed from Makefile 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 21cb5f2171 some more on GPU 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 78905b3258 start merging gamma (by Elena DP) with k 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 996a7c4393 some more on gram_schmidt_k_gpu 2021-08-12 20:08:32 +02:00
Ivan Carnimeo a542953622 a little bit of gram_schmidt_k_gpu 2021-08-12 20:08:32 +02:00
Ivan Carnimeo f58ab21137 gram_schmidt_k_gpu introduced 
(PW/src/gram_schmidt.f90 could be eventually removed)
 2021-08-12 20:08:32 +02:00
Ivan Carnimeo d7a311854e using_* fixed in c_bands, duplicates (e.g. psi/psi_d) removed in crmmdiagg_gpu 
TODO: gram_schmidt
 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 4bb55aa60d Fully on gpu (some refinement needed) 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 9468105f90 line_search_gpu done 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 076bb84153 line_search almost finished 2021-08-12 20:08:32 +02:00
Ivan Carnimeo a80777e655 diag_diis stays on CPU 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 4969d60af5 do_diis_gpu done 2021-08-12 20:08:31 +02:00
Elena De Paoli cfe4b677f3 First step in gpu porting of RMM_DIIS. 
Add the gpu files: rotate_xpsi_gpu.f90 in PW/src; rotate_xpsi_gamma_gpu.f90 and rotate_xpsi_k_gpu.f90 in KS_Solvers/RMM. Modify the correspondet makefiles.

Add gpu implementation of rotate_xpsi

Correct c_bands for gpu versione
 2021-08-12 20:08:31 +02:00
Elena De Paoli 57760bec90 Adding RMM-DIIS cpu version 2021-08-12 20:08:31 +02:00
Paolo Giannozzi 1aa58fe0e8 Some zdotc removal - PLEASE CHECK 2021-07-19 16:38:09 +02:00
Ye Luo bd3a072def Remove print_mem_usage from KS_Solvers 2021-06-22 09:25:27 -05:00
Ye Luo 50fdd5905d Add print_mem_usage 2021-06-19 17:06:56 -05:00
Paolo Giannozzi 1022784731 Misspells 2021-06-15 19:33:35 +02:00
Paolo Giannozzi 0ba4ea3a30 Misspell 2021-06-04 09:28:53 +02:00
Paolo Giannozzi 6ebf8879b1 GPU Davidson code breaks some old compilers that would otherwise work 2021-04-23 20:34:05 +02:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi b080c148a2 Forgotten reference to removed make.gpu file, causing pipeline failure 2021-01-29 20:43:05 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Daniele Cesarini d462b73a6a Fixed cmake files for cpu-gpu merge 2021-01-23 12:42:52 +01:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00