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Author SHA1 Message Date
Ivan Carnimeo 1a4a6e3038 arrays passed to ppcg* from c_bands are now passed as device arrays 2020-07-03 15:17:09 +02:00
Ivan Carnimeo d9fe63b601 PPCG on GPU, Gamma and K-points (some minor fixes required) 
Committer: Ivan Carnimeo <icarnime@r033c01s04.galileo.cineca.it>
	modified:   KS_Solvers/Makefile
	modified:   KS_Solvers/PPCG/Makefile
	new file:   KS_Solvers/PPCG/generic_cublas.f90
	modified:   KS_Solvers/PPCG/make.depend
	new file:   KS_Solvers/PPCG/ppcg_gamma_gpu.f90
	new file:   KS_Solvers/PPCG/ppcg_k_gpu.f90
	modified:   PW/src/c_bands.f90
 2020-06-19 11:15:03 +02:00
Pietro Bonfa 4517cc1842 Fix zero dimensional allocations on the GPU for massively parallel simulations 2020-06-10 17:01:22 +02:00
Pietro Bonfa 1905fab836 Fixed CPU compilation and a couple of optimizations to recently added GPU code 2020-06-04 23:43:54 +02:00
Pietro Bonfa 30df69888f Never use variables declared outside the subroutine in cuf kernels, it breaks PGI (at least old versions). 2020-06-04 18:25:02 +02:00
Pietro Bonfa 80e368bf30 Removed some code from cuf kernel (hopefully qe_erf is equivalent to Fortran's erf) and fixed #43. 2020-06-04 14:29:24 +02:00
Pietro Bonfa 637552da0e Fixed compilation on PGI < 19.10 2020-06-01 10:25:06 +02:00
Pietro Bonfa d9af16b29c Fix dependencies 2020-05-30 20:31:26 +02:00
Pietro 4885af13e3 Merge branch 'orthoatwfc-GPU' into 'gpu-develop' 
orthoatwfc gpu

See merge request QEF/q-e-gpu!14
 2020-05-29 08:01:37 +00:00
fabrizio22 7daf0ea809 orthoatwfc_gpu small fix 2020-05-28 17:06:42 +02:00
fabrizio22 caf15cc6a9 orthoatwfc_gpu 2020-05-28 17:06:42 +02:00
fabrizio22 74c992fe75 atomic_wfc_gpu complete 2020-05-28 17:06:42 +02:00
fabrizio22 07f3365449 atomic_wfc_gpu 2020-05-28 17:06:42 +02:00
fabrizio22 ac7c155c02 ortho_swfc_gpu complete 2020-05-28 17:06:42 +02:00
fabrizio22 473d89b5ca ortho_swfc_gpu - scratch 2020-05-28 17:06:42 +02:00
fabrizio22 58da512622 orthoUwfc_gpu - scratch 2020-05-28 17:06:42 +02:00
Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
giannozz 3707e425b6 Merge branch 'newtest' into 'develop' 
Added first test for PP

See merge request QEF/q-e!948
 2020-05-27 15:43:20 +00:00
fabrizio22 3ac6f623ba small change in coul_cut_2d for gpu alignment 2020-05-27 16:29:42 +02:00
fabrizio22 5c7d6e58de additional argument removed in deriv_drhoc_gpu 2020-05-26 18:31:45 +02:00
Paolo Giannozzi 086af3c87d Memory report updated 2020-05-26 16:06:29 +00:00
fabrizio22 2a29f075c4 additional argument removed in dvloc_ gpu routines 2020-05-26 17:12:57 +02:00
Paolo Giannozzi b450381197 Work space in addusforce can be reduced 2020-05-26 09:52:59 +02:00
T. Thonhauser 22805feedd Merge branch 'develop' of gitlab.com:QEF/q-e into vdW-DF3 2020-05-25 11:18:24 -04:00
Paolo Giannozzi b2b2792f14 The recent chamge to allow restarting meta-GGA calculations from non-meta ones 
did not work as expected because the file name has an additional ".dat" or
".hdf5" prefix. Check moved where files are opened.
 2020-05-25 08:29:45 +02:00
T. Thonhauser 8168e5d7c2 Merge branch 'develop' of gitlab.com:QEF/q-e into vdW-DF3 2020-05-21 13:13:08 -04:00
T. Thonhauser f047985b92 vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup 
We implemented the new vdW-DF type functionals vdW-DF3-opt1, vdW-DF3-opt2, and
vdW-DF-C6. For purposes of non-local functional implementation and evaluation,
we also grouped similar implementations into ranges for the "inlc" variable. To
this end, we have reserved inlc=1 to inlc=25 for vdW-DF development and we
moved rVV10 to inlc=26. This allows for a cleaner code when parsing through the
various non-local functionals. In addition, we have removed all instances of
"inlc" and "get_inlc" in several source files where they are no longer needed.
This work was performed by T. Thonhauser and is supported by NSF Grant No.
1712425.
 2020-05-21 12:49:41 -04:00
Paolo Giannozzi d6aaeae561 make.depend updated 2020-05-21 18:26:47 +02:00
Paolo Giannozzi f8339aaa5b Following a suggestion by Michal Krompiec: allow starting a meta-GGA 
calculation from GGA data. Useful for cases of difficult convergence.
It wasn't possible until now  because the code complained that the kinetic
energy density file was missing when reading the starting charge density.
 2020-05-21 16:45:16 +02:00
Pietro Bonfa add56f86b4 Fixed use of uninitialized variable in Hubbard potential contribution to Hpsi 2020-05-21 11:47:13 +02:00
Pietro Bonfa d309fbd2ed Fix forces for ESM and 2D cutoff. Closes #36. 2020-05-20 18:27:24 +02:00
giannozz 06e55a689d Merge branch 'requests' into 'develop' 
New f90 code to find ibrav and celldm, starting from cell arbitrary axis

See merge request QEF/q-e!930
 2020-05-19 19:20:08 +00:00
Lorenzo Paulatto 1a9fb59b3e Removed obsoleted python scrip, replaced by native fortran code 2020-05-19 15:13:45 +02:00
Lorenzo Paulatto 91b9b37fd4 removed duplicated modified version of latgen 2020-05-19 12:09:20 +02:00
Lorenzo Paulatto 3796879853 latgen subroutin changed to latgen_lib subroutinw which does not stop on 
error (it returns zero, an error code and message)
New wrapper routine "latgen" behaves exactly like the old "latgen"

scan_ibrav modified

added copyright note to powell
 2020-05-19 12:06:36 +02:00
Pietro Bonfa 20818da2b7 Removed useless pointers, fixed CPU compilation 2020-05-18 21:58:39 +02:00
fabrizio22 6b0906dbd3 vhpsi-GPU input device 2020-05-15 13:34:22 +02:00
fabrizio22 e8aa3b8d0c vhpsi-GPU cleanup1 2020-05-15 13:11:02 +02:00
fabrizio22 101e1622aa vhpsi-gpu U alloc out 2020-05-14 13:49:18 +02:00
fabrizio22 6d50b66f49 vhpsi-gpu U bec_gpu 2020-05-14 13:44:20 +02:00
fabrizio22 d83fcd6a16 vhpsi-gpu U k 2020-05-14 13:40:40 +02:00
fabrizio22 a04532b4ee vhpsi-gpu U gamma 2020-05-14 13:37:18 +02:00
Paolo Giannozzi cba3fa696e [skip-CI] The main program in "cell2ibrav.f90" was called "ibrav2cell"! 2020-05-13 11:54:54 +02:00
Lorenzo Paulatto 67cd466986 New f90 code to find ibrav and celldm, starting from arbitrary axis in 
input. The code requires a modified version of "latgen" which returns
zero instead of crashing on error. Also, the tolerances of powell
minimization have been tightened a bit.
 2020-05-12 18:36:07 +02:00
Pietro Bonfa 36915a4a6d A few more checks for memory allocation failures 2020-05-12 15:19:21 +02:00
Pietro Bonfa 62bf041fc4 Fixed build dependencies and loosen test-suite check on number of iterations 2020-05-09 16:23:41 +02:00
Pietro Bonfa d8645ecbff Skip computing Q(G) for types with no atoms in ATOMIC_POSITIONS. Fixes #34 2020-05-09 11:25:21 +02:00
Pietro Bonfa 497ce579f1 Check scratch memory allocations 2020-05-08 00:03:46 +02:00
Pietro Bonfa d5b4e8db6e Oops, forgot a couple of cudafor 2020-05-03 23:52:31 +02:00
Pietro Bonfa 1cf057ce6b Fixed CPU compilation 2020-05-03 23:36:47 +02:00