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2076 Commits

Author SHA1 Message Date
Paolo Giannozzi 0c8d955468 FoX no longer the default (not sure how to do that in cmake) 2022-07-08 20:49:48 +02:00
Ivan Carnimeo 72cba61ecc vkb_d removed from CP 2022-06-29 10:05:34 +02:00
Ivan Carnimeo dd9a95bb45 Restore g2kin (from gg2kin) in CP 2022-06-29 10:03:38 +02:00
Ivan Carnimeo 1c9b6bf83f g2kin gvecw version for CP renamed to gg2kin 2022-06-29 10:02:45 +02:00
Hsin-Yu Ko 78f9637333 Add only doc files 2022-06-22 23:01:56 -04:00
Hsin-Yu Ko 7ea54d9f74 Revert "update documentation" 
This reverts commit 11c1c07867.
 2022-06-22 23:01:14 -04:00
Hsin-Yu Ko 11c1c07867 update documentation 2022-06-22 22:25:39 -04:00
Hsin-Yu Ko 70295814f5 adding missing screening_parameter initialization in CP (preparing for HSE support in CP) 2022-06-21 00:08:28 -04:00
Hsin-Yu Ko f4733f4319 add missing initialization of exx_fraction and screening in CP 2022-06-21 00:04:49 -04:00
Paolo Giannozzi b50e74bb90 [skip-CI] Small documentation updates 2022-06-18 22:44:50 +02:00
Ye Luo d79ea110d9 Merge branch 'environ-ms-gcs-update' into 'develop' 
Environ ms gcs update

See merge request QEF/q-e!1863
 2022-06-02 21:47:24 +00:00
Iurii Timrov 5364f14c26 Passing Hubbard-related quantities to the XML schema 2022-05-27 16:59:22 +00:00
Fabrizio Ferrari a4b15d9a79 GPU fix to CP 2022-05-06 11:19:08 +00:00
Edan Bainglass e6a2ba6779 Changed `sub_name` to `routine` 2022-05-02 19:06:41 -05:00
Paolo Giannozzi f6f9e4c781 Prevention of input file trouble 
Repeating everywhere that input files should be plain ASCII text files
 2022-04-29 17:06:05 +02:00
Paolo Giannozzi 2d064f3f3e CP restart with U wasn't working at all. Not sure it works now but at least 
it doesn't crash. Hopefully fixes issue 484.
 2022-04-22 11:42:42 +02:00
Pietro Delugas 808f8dd6f1 Merge branch 'environ-coupling' into 'develop' 
Environ coupling

See merge request QEF/q-e!1799
 2022-04-07 15:23:47 +00:00
Ye Luo 76b63aab69 qe_modules already propagates necessary dependency. 2022-04-06 19:21:08 -05:00
Pietro Delugas ee44de5124 clean-up in CPV/src/gram.f90 
Removes useless, if not  harmful, allocations
 2022-04-06 10:15:51 +02:00
Edan Bainglass 142fb86873 Added CMAKE support 2022-03-31 13:41:58 -05:00
Edan Bainglass 08490dca71 Adjusted macros to support CMAKE 2022-03-31 10:32:20 -05:00
Edan Bainglass f742042ab9 Added CMAKE hooks 2022-03-22 13:57:03 -05:00
Edan Bainglass ce7626dd17 Added __ENVIRON hooks 2022-03-06 09:53:48 -06:00
Edan Bainglass b1875054f9 Added Environ modules 2022-03-06 09:53:48 -06:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Pietro Delugas 17e8db0790 replace __CUF_AND_ACC with explicit __CUDA && OPENACC 2022-01-14 09:16:20 +01:00
Pietro Delugas 30a6e6d77d replace __OPENACC preprocessor flag with __CUF_AND_ACC 2022-01-14 09:08:52 +01:00
Paolo Giannozzi e2e8c7b1ec make inside directories broken by reference to a deleted variable 2022-01-13 11:13:31 +01:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Tone Kokalj 161c07e8ee version set to 7.0 2021-12-18 20:18:13 +01:00
giannozz 28d9230ec2 Merge branch 'qe-7.0+new_schema' into 'develop' 
adopting scheme qes_211101 for xml printout of

See merge request QEF/q-e!1669
 2021-12-10 20:08:09 +00:00
giannozz bf51d33aab Merge branch 'triplet_notation_openacc' into 'develop' 
Triplet notation openacc

See merge request QEF/q-e!1670
 2021-12-09 17:33:56 +00:00
Pietro Delugas 9fc2e3aaf3 print_cuda_info moved in envinronment module 
also cp now calls print_cuda_info
 2021-12-09 10:28:28 +01:00
Pietro Delugas 7d75915c51 complying to triplet notation in openacc statements 2021-12-08 22:45:56 +01:00
Pietro Delugas 1b078b3f12 add cp stuff 2021-12-07 17:46:44 +01:00
Paolo Giannozzi 1b51cbd216 [skip-CI] More CP doc updates 2021-12-04 21:58:34 +01:00
Paolo Giannozzi edf7138b54 [skip-CI] CP doc updated 2021-12-04 21:39:04 +01:00
Ivan Carnimeo 34b5597a4a FIX: test cp_sio2/sio2-us-lda-1.in now Passes 2021-12-01 18:31:40 +01:00
Ivan Carnimeo daecfb6279 duplicated g_d removed from cp 2021-11-25 12:58:19 +01:00
Pietro Delugas a860c03930 offload loop in newinit_x 2021-11-24 23:28:47 +01:00
Ivan Carnimeo 9d3e93e29a FIX: this fixes the two tests: 
test-suite/cp_sio2/sio2-us-lda-3.in
	test-suite/cp_sio2/sio2-us-lda-4.in
 2021-11-24 17:33:37 +01:00
giannozz 504754f83e Merge branch 'update_doc' into 'develop' 
added very important information in CP's user guide

See merge request QEF/q-e!1635
 2021-11-23 21:23:05 +00:00
Pietro Delugas 4aa602a157 fixing pipelines after merge 
one more fix

squash this stuff before merging !!!!
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa b3fd38a574 updated doc 
todo: make docs

run make in CPV/Doc
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa 268034e628 removed debug/developing routines 2021-11-20 20:46:25 +01:00
Riccardo Bertossa 68fcc04d87 restored openacc as in the previous version, but now is working. It looks like an issue with nvfort 
the difference is that before I used a subroutine in a contains section of a subroutine
now the subroutine is in the contains section of the module
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa a50638768b [CPV] cg bug fix: the lambda matrix calculation was incorrect beause of a refactoring of few commits ago 
the problem was more evident in the ultrasoft case

[CPV] fix gpu compilation and run

all tests for cp are passing on CPU

output of test suite for cp on GPU:

env QE_USE_MPI=1 /m100/home/userexternal/rbertoss/q-e_rikigigi/test-suite/..//test-suite/testcode/bin/testcode.py --verbose --category=cp_all
Using executable: /m100/home/userexternal/rbertoss/q-e_rikigigi/test-suite/..//test-suite/run-cp.sh.
Test id: 141121-2.
Benchmark: git.

cp_h2o - h2o-mt-blyp-1.in: Passed.

cp_h2o - h2o-mt-blyp-2.in: Passed.

cp_h2o - h2o-mt-blyp-3.in: Passed.

cp_h2o - h2o-mt-blyp-4.in: Passed.

cp_h2o - h2o-mt-blyp-5.in: Passed.

cp_h2o - h2o-mt-blyp-6.in: Passed.

cp_h2o - h2o-mt-blyp-cg.in: **FAILED**.
s1
    ERROR: absolute error 8.45e-04 greater than 5.00e-04. (Test: 0.62446197.  Benchmark: 0.6253067.)
    ERROR: relative error 1.35e-03 greater than 1.00e-04. (Test: 0.62446197.  Benchmark: 0.6253067.)

cp_h2o_exx - h2o-mt-b3lyp-1.in: Passed.

cp_h2o_scan_libxc - nspin1.in: SKIPPED.

cp_h2o_scan_libxc - nspin2.in: SKIPPED.

cp_h2o_wf - h2o-nspin1.in: Passed.

cp_h2o_wf - h2o-nspin2.in: Passed.

cp_o2 - o2-us-para-pbe-1.in: Passed.

cp_o2 - o2-us-para-pbe-2.in: Passed.

cp_o2 - o2-us-para-pbe-3.in: Passed.

cp_o2 - o2-us-para-pbe-4.in: Passed.

cp_o2 - o2-us-para-pbe-5.in: Passed.

cp_o2 - o2-us-para-pbe-6.in: Passed.

cp_si - si-vbc-lda-1.in: Passed.

cp_si - si-vbc-lda-2.in: Passed.

cp_si - si-vbc-lda-3.in: Passed.

cp_sio2 - sio2-us-lda-1.in: **FAILED**.
e1
    ERROR: absolute error 6.30e-05 greater than 1.00e-05. (Test: -202.503718.  Benchmark: -202.503655.)

cp_sio2 - sio2-us-lda-2.in: Passed.

cp_sio2 - sio2-us-lda-3.in: **FAILED**.
s1
    ERROR: absolute error 4.56e+00 greater than 5.00e-04. (Test: -0.6937499.  Benchmark: -5.25597336.)
    ERROR: relative error 8.68e-01 greater than 1.00e-04. (Test: -0.6937499.  Benchmark: -5.25597336.)
e1
    ERROR: absolute error 3.17e-03 greater than 1.00e-05. (Test: -212.029823.  Benchmark: -212.032996.)
    ERROR: relative error 1.50e-05 greater than 1.00e-05. (Test: -212.029823.  Benchmark: -212.032996.)
t1
    ERROR: absolute error 3.04e+01 greater than 6.00e-03. (Test: 31.38795.  Benchmark: 61.8084.)
    ERROR: relative error 4.92e-01 greater than 1.00e-03. (Test: 31.38795.  Benchmark: 61.8084.)
v1u
    ERROR: absolute error 8.60e-01 greater than 1.00e-02. (Test: -221.64.  Benchmark: -220.78.)

cp_sio2 - sio2-us-lda-4.in: **FAILED**.
s1
    ERROR: absolute error 6.52e-01 greater than 5.00e-04. (Test: 3.32396042.  Benchmark: 3.97590607.)
    ERROR: relative error 1.64e-01 greater than 1.00e-04. (Test: 3.32396042.  Benchmark: 3.97590607.)
e1
    ERROR: absolute error 2.12e-02 greater than 1.00e-05. (Test: -211.992762.  Benchmark: -212.013964.)
    ERROR: relative error 1.00e-04 greater than 1.00e-05. (Test: -211.992762.  Benchmark: -212.013964.)
t1
    ERROR: absolute error 1.08e+01 greater than 6.00e-03. (Test: 152.1087.  Benchmark: 162.94203.)
    ERROR: relative error 6.65e-02 greater than 1.00e-03. (Test: 152.1087.  Benchmark: 162.94203.)
v1u
    ERROR: absolute error 3.69e+00 greater than 1.00e-02. (Test: -220.63.  Benchmark: -216.94.)
    ERROR: relative error 1.70e-02 greater than 1.00e-02. (Test: -220.63.  Benchmark: -216.94.)

cp_sio2 - sio2-us-lda-cg.in: **FAILED**.
Different sets of data extracted from benchmark and test.
    Data only in benchmark: t1, e1, v1u.

All done. ERROR: only 19 out of 24 tests passed (2 skipped).
Failed tests in:
	/m100/home/userexternal/rbertoss/q-e_rikigigi/test-suite/cp_h2o/
	/m100/home/userexternal/rbertoss/q-e_rikigigi/test-suite/cp_sio2/
Skipped tests in:
	/m100/home/userexternal/rbertoss/q-e_rikigigi/test-suite/cp_h2o_scan_libxc/
make: *** [Makefile:56: run-tests-cp-parallel] Error 1

[CPV] fixed issue with lambda matrix, introduced bug in GPU version, cg restart routine

bug moved to a different routine (?!)

fixed bug introduced with previous commit
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa d4ff809d88 [CPV] fixed MPI run of CG on GPU 
I forgotted that mp_sum uses the array on gpu, and not the host data
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa cb0ddbe933 [CPV] the code now terminates with error when ultrasoft or ensemble dft is used on gpu 
those case were not ported
 2021-11-20 20:46:25 +01:00