scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
23,327 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

23 Commits

Author SHA1 Message Date
Ivan Carnimeo b43926d7b1 fix the fix 2022-06-28 19:28:55 +02:00
Pietro Delugas 49886d9320 more cleanup 2021-11-15 11:16:57 +00:00
Pietro Delugas d641a51901 fixing some __DEBUG sections 2021-11-15 10:12:47 +01:00
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
Paolo Giannozzi 18196d0de5 More missing # in #ifdef 2021-01-05 08:30:30 +00:00
Pietro Bonfa b0ef9261f0 Removed dependency from kinds and verbosity in modules for data duplication and suppressed debug messages from verbose output (only shown when compiling with _DEBUG flag) 2021-01-04 11:08:19 +01:00
Pietro Bonfa c058513c13 Cleaned up output on standard verbosity 2019-02-08 18:08:20 +01:00
Pietro Bonfa 9e6af4f9d5 Added wg as standard duplicated variable. Removed allocation in sum_band_gpu 2018-10-24 17:36:49 +02:00
Pietro Bonfa 2308a8d85c Another commit to restore CPU compilation 2018-08-09 11:15:11 +02:00
Pietro Bonfa fabcb0959b Deallocation of GPU data now resets out-of-date flag. Moreover allocation is not checked if call on CPU data only flags GPU data ood 2018-08-08 12:06:38 +02:00
Pietro Bonfa 60dc104949 Preparing for merging upstream (wavefunctions module name changed) 2018-07-27 10:54:37 +02:00
Pietro Bonfa b9cada4172 becsum and ebecsum are real, added fcoef (spin_orb module) to standard duplicated modules and pinned allocation of wg 2018-07-12 15:00:49 +02:00
Pietro Bonfa 11fd548fd4 Added optional debug message in duplicated data update subroutines 2018-07-06 18:18:54 +02:00
Pietro Bonfa a6c6caedfe source and mold allocations do not preserve array boundaries in PGI < 17.10. Added workaround, removed code added for debugging purposes. 2018-06-25 11:58:36 +02:00
Pietro Bonfa 306a51c87a becsum and ebecsum moved to standard duplicated data. Initial port of sum_band. Needs btached FFT and improved data transfers 2018-06-11 17:18:57 +02:00
Pietro Bonfa fbc368ad32 beta|psi now performed on GPU. No need to have target attribute in modules 2018-05-29 17:30:04 +02:00
Pietro Bonfa b18738ac7d Added mill and eigts to standard duplicated modules 2018-05-24 12:03:06 +02:00
Pietro Bonfa 2dc0dca379 Minor update to duplicated modules 2018-05-24 10:36:31 +02:00
Pietro Bonfa cd1e035022 Moved to new duplicated module system. Partially added varibles from uspp module to duplication list. Added initial implementation of usnldiag_gpu 2018-05-22 11:40:56 +02:00
Pietro Bonfa 8b98b3da9b Moved et and g2kin to duplicated module structure. Minor correction to sync functions. 2018-05-14 12:48:34 +02:00
Pietro Bonfa 4878414583 Can compile without GPU code. Added missing sync calls. 2018-05-11 12:24:50 +02:00
Pietro Bonfa 600a5203e3 Initial test with global variables synchronization. 2018-05-11 10:14:43 +02:00
Pietro Bonfa 5f6d231bdd Added GPU version for h_psi, s_psi, g_psi and vloc. psic and psic_nc module variables should be standardized. Many data copies between CPU and GPU should be replaced by data in modules. All test passing except for pw_vc-relax/vc-relax3.in which has too loose convergence (noticed by Josh Romero) and for dsygvdx_gpu (real problem) occasionally failing 2018-04-18 13:28:38 +02:00