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giannozz c21657ec4d Minor test-suite changes: 
- "make compare" compares phonons as well
- add possibility to use pools for pw.x as well
- commented out annoying printout of execution line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13726 c92efa57-630b-4861-b058-cf58834340f0
 		2017-08-19 12:45:56 +00:00
..
cp_h2o Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_o2 Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_si Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_sio2 Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
epw_base Adding some screening capabilities 2017-08-18 09:40:12 +00:00
epw_metal - nrr change during allocation (Courtesy of SdG) 2017-08-03 16:17:53 +00:00
epw_pl Debug in parallel for the new test. 2017-08-09 14:15:03 +00:00
epw_polar Debug lscreen with the lookup table. 2017-08-18 13:50:55 +00:00
epw_soc - nrr change during allocation (Courtesy of SdG) 2017-08-03 16:17:53 +00:00
epw_super Change the variable etf_mem from a LOGICIAL to INTEGER. 2017-07-19 16:06:37 +00:00
epw_trev This should solve 3 EPW tests that are not passing 2017-08-07 10:30:56 +00:00
noexe_langevin Langevin test renamed so that it is not run by default 2017-05-16 12:28:54 +00:00
ph_base Phonon test already present in test-suite is activated by make run-tests-ph-* 2017-05-16 14:49:23 +00:00
ph_metal Addition of a PH test for Al (metals) + q2r + matdyn + lambda 2017-07-25 10:29:02 +00:00
pw_atom In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_b3lyp In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_berry In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_cluster In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_dft In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_dipole In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_electric In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_eval In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_gau-pbe In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_hse In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lattice-ibrav In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lda+U In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lsda In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_md In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_metaGGA In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_metal In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_noncolin In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_pawatom In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_pbe In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_plugins In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_relax In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_scf In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_spinorbit In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_uspp In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_vc-relax In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_vdw In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_xdm In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
tddfpt_CH4 Modifications of test-suite to accomodate TDDFPT 2017-01-10 16:33:57 +00:00
tddfpt_eels-si Modifications of test-suite to accomodate TDDFPT 2017-01-10 16:33:57 +00:00
testcode testcode flushes stdout after each test run, courtesy of Michael Banks 2016-09-23 18:44:27 +00:00
xsd_pw Add XSD validation as part of test-suite 2016-10-29 14:47:48 +00:00
ENVIRONMENT MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
Makefile Minor test-suite changes: 2017-08-19 12:45:56 +00:00
README Fixing headers 2017-02-18 18:51:07 +00:00
check_pseudo.sh Home-made definition of C_POINTER, used by FFTW, replaced by standard 2017-07-15 14:24:22 +00:00
extract-cp.x Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
extract-epw.x Update of some reference for the new format. 2017-07-25 12:50:37 +00:00
extract-ph.x Addition of a PH test for Al (metals) + q2r + matdyn + lambda 2017-07-25 10:29:02 +00:00
extract-pw.x - nrr change during allocation (Courtesy of SdG) 2017-08-03 16:17:53 +00:00
extract-tddfpt.x Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
jobconfig Adding some screening capabilities 2017-08-18 09:40:12 +00:00
run-cp.sh add a PARA_POSTFIX to run-cp.sh so that different parallelization 2017-08-08 21:33:33 +00:00
run-epw.sh Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
run-ph.sh Minor test-suite changes: 2017-08-19 12:45:56 +00:00
run-pw.sh Minor test-suite changes: 2017-08-19 12:45:56 +00:00
run-tddfpt.sh Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
userconfig.tmp Debug in parallel for the new test. 2017-08-09 14:15:03 +00:00
validate_xsd_pw.py Add XSD validation as part of test-suite 2016-10-29 14:47:48 +00:00

README 

# Copyright (C) 2001 Quantum ESPRESSO                                                                                 #
# This program is free software; you can redistribute it and/or                                                       # modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2                                                      # of the License. See the file `License' in the root directory
# of the present distribution.

TEST-SUITE  v6.1
------------------

Type 'make' for the list of possible options. Currently only PW, CP and EPW
are supported.

'make compare' compare the latest run of tests (SERIAL or PARALLEl) and 
redirect the output to a file called "out.XXX.`date +%Y%m%d_%H%M%S`" 
'XXX' is replaced by the name of the package ('PW', 'CP', 'EPW')

Clean all test files and leave only benchmark reference via 'make clean'
command



REFERENCE OUTPUTS
-----------------

All reference outputs have been computed using GCC 4.8.5

The following configure options have been used:

./configure --enable-openmp --disable-parallel --with-netlib

DFLAGS         = -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW
CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -x f95-cpp-input -fopenmp
FFLAGS         = -O3 -g -fopenmp
FFLAGS_NOOPT   = -O0 -g
LD             = gfortran
LDFLAGS        = -g -pthread -fopenmp


During execution:

OMP_NUM_THREADS = 4