From 99dd0532ffda15f99a11b640c6e14f04ef770e47 Mon Sep 17 00:00:00 2001 From: Miro Hrončok Date: Dec 24 2018 11:53:34 +0000 Subject: Orphaned for 6+ weeks --- diff --git a/.gitignore b/.gitignore deleted file mode 100644 index c441d6a..0000000 --- a/.gitignore +++ /dev/null @@ -1,9 +0,0 @@ -/openmx3.7.tar.gz -/patch3.7.10.tar.gz -/COPYING -/LICENSE -/openmx3.8.tar.gz -/patch3.8.1.tar.gz -/openmx-use-system-elpa.patch -/openmx-format-security.patch -/patch3.8.5.tar.gz diff --git a/COPYING b/COPYING deleted file mode 100644 index d159169..0000000 --- a/COPYING +++ /dev/null @@ -1,339 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 2, June 1991 - - Copyright (C) 1989, 1991 Free Software Foundation, Inc., - 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The licenses for most software are designed to take away your -freedom to share and change it. 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Of course, the commands you use may -be called something other than `show w' and `show c'; they could even be -mouse-clicks or menu items--whatever suits your program. - -You should also get your employer (if you work as a programmer) or your -school, if any, to sign a "copyright disclaimer" for the program, if -necessary. Here is a sample; alter the names: - - Yoyodyne, Inc., hereby disclaims all copyright interest in the program - `Gnomovision' (which makes passes at compilers) written by James Hacker. - - , 1 April 1989 - Ty Coon, President of Vice - -This General Public License does not permit incorporating your program into -proprietary programs. If your program is a subroutine library, you may -consider it more useful to permit linking proprietary applications with the -library. If this is what you want to do, use the GNU Lesser General -Public License instead of this License. diff --git a/LICENSE b/LICENSE deleted file mode 100644 index a6844d9..0000000 --- a/LICENSE +++ /dev/null @@ -1,17 +0,0 @@ -Openmx -Copyright (C) 2007 Openmx - -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, or (at your option) any later version. - -This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program; if not, write to the Free Software -Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. - diff --git a/dead.package b/dead.package new file mode 100644 index 0000000..5204a84 --- /dev/null +++ b/dead.package @@ -0,0 +1 @@ +Orphaned for 6+ weeks diff --git a/openmx-elpa-2015.11.patch b/openmx-elpa-2015.11.patch deleted file mode 100644 index b7c5167..0000000 --- a/openmx-elpa-2015.11.patch +++ /dev/null @@ -1,91 +0,0 @@ -diff -up source/solve_evp_complex.f90.orig source/solve_evp_complex.f90 ---- source/solve_evp_complex.f90.orig 2016-04-18 02:19:56.000000000 +0200 -+++ source/solve_evp_complex.f90 2016-04-18 02:20:55.573709372 +0200 -@@ -1,7 +1,7 @@ - - !------------------------------------------------------------------------------- - --subroutine solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) -+subroutine solve_evp_complex(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) - - !------------------------------------------------------------------------------- - ! solve_evp_complex: Solves the complex eigenvalue problem -@@ -43,7 +43,7 @@ subroutine solve_evp_complex(na, nev, a, - - include 'mpif.h' - -- integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols -+ integer, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols - complex*16 :: a(lda,*), q(ldq,*) - real*8 :: ev(na) - -@@ -70,13 +70,13 @@ subroutine solve_evp_complex(na, nev, a, - allocate(q_real(l_rows,l_cols)) - - ttt0 = MPI_Wtime() -- call tridiag_complex(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, ev, e, tau) -+ call tridiag_complex(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, ev, e, tau) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time tridiag_complex :',ttt1-ttt0 - time_evp_fwd = ttt1-ttt0 - - ttt0 = MPI_Wtime() -- call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, mpi_comm_rows, & -+ call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, matrixCols, mpi_comm_rows, & - mpi_comm_cols, wantDebug, success) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time solve_tridi :',ttt1-ttt0 -@@ -85,7 +85,7 @@ subroutine solve_evp_complex(na, nev, a, - ttt0 = MPI_Wtime() - q(1:l_rows,1:l_cols_nev) = q_real(1:l_rows,1:l_cols_nev) - -- call trans_ev_complex(na, nev, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) -+ call trans_ev_complex(na, nev, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time trans_ev_complex:',ttt1-ttt0 - time_evp_back = ttt1-ttt0 -diff -up source/solve_evp_real.f90.orig source/solve_evp_real.f90 ---- source/solve_evp_real.f90.orig 2016-04-18 02:19:56.000000000 +0200 -+++ source/solve_evp_real.f90 2016-04-18 02:21:28.430458623 +0200 -@@ -1,7 +1,7 @@ - - !------------------------------------------------------------------------------- - --subroutine solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) -+subroutine solve_evp_real(na, nev, a, lda, ev, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) - - !------------------------------------------------------------------------------- - ! solve_evp_real: Solves the real eigenvalue problem -@@ -43,7 +43,7 @@ subroutine solve_evp_real(na, nev, a, ld - - include 'mpif.h' - -- integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols -+ integer, intent(in) :: na, nev, lda, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols - real*8 :: a(lda,*), ev(na), q(ldq,*) - - logical :: success -@@ -59,20 +59,20 @@ subroutine solve_evp_real(na, nev, a, ld - allocate(e(na), tau(na)) - - ttt0 = MPI_Wtime() -- call tridiag_real(na, a, lda, nblk, mpi_comm_rows, mpi_comm_cols, ev, e, tau) -+ call tridiag_real(na, a, lda, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols, ev, e, tau) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time tridiag_real :',ttt1-ttt0 - time_evp_fwd = ttt1-ttt0 - - ttt0 = MPI_Wtime() -- call solve_tridi(na, nev, ev, e, q, ldq, nblk, mpi_comm_rows, & -+ call solve_tridi(na, nev, ev, e, q, ldq, nblk, matrixCols, mpi_comm_rows, & - mpi_comm_cols, wantDebug, success) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time solve_tridi :',ttt1-ttt0 - time_evp_solve = ttt1-ttt0 - - ttt0 = MPI_Wtime() -- call trans_ev_real(na, nev, a, lda, tau, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) -+ call trans_ev_real(na, nev, a, lda, tau, q, ldq, nblk, matrixCols, mpi_comm_rows, mpi_comm_cols) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time trans_ev_real:',ttt1-ttt0 - time_evp_back = ttt1-ttt0 diff --git a/openmx.spec b/openmx.spec deleted file mode 100644 index 7d8ec3f..0000000 --- a/openmx.spec +++ /dev/null @@ -1,259 +0,0 @@ -%global major_version 3.8 -%global patch_level 5 -# check_lead fails to compile in 3.7.8 -# no more TranMain TranMain_NC in 3.8 -%global tools DosMain jx analysis_example esp check_lead OpticalConductivityMain polB test_mpi -%global tools DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi - -# MPI_FORTRAN_MOD_DIR problem https://bugzilla.redhat.com/show_bug.cgi?id=1409235 -# missing on el6/el7 -%{?!_fmoddir: %global _fmoddir %{_libdir}/gfortran/modules} - -%if 0%{?el6} -# el6/ppc64 Error: No Package found for mpich-devel -ExclusiveArch: x86_64 %{ix86} -%endif - -%global mpi_cpu %{_target_cpu} -%ifarch %ix86 -%global mpi_cpu i386 -%endif -%ifarch armv7hl -%global mpi_cpu arm -%endif - -# workaround for: Krylov.c: fatal error: emmintrin.h: No such file or directory -# http://www.openmx-square.org/openmx_man3.8/node14.html -%global openmx_optflags %{optflags} -Dnosse -%ifarch x86_64 -%global openmx_optflags %{optflags} -%endif - - -Name: openmx -Version: %{major_version}.%{patch_level} -Release: 2%{?dist} -Summary: Open source package for Material eXplorer - -License: GPLv2+ -URL: http://www.openmx-square.org/ -Source0: http://www.openmx-square.org/%{name}%{major_version}.tar.gz -%if %{patch_level} > 0 -Source1: http://www.openmx-square.org/bugfixed/16Oct21/patch%{major_version}.%{patch_level}.tar.gz -%endif -# no license http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1747 -Source2: COPYING -Source3: LICENSE - -BuildRequires: time - -BuildRequires: gcc-gfortran -BuildRequires: openblas-devel -BuildRequires: fftw3-devel - -Requires: openssh-clients - -Requires: %{name}-common = %{version}-%{release} -Requires: %{name}-data = %{version}-%{release} -Provides: bundled(liberi) = 091216 -# bundle elpa https://bugzilla.redhat.com/show_bug.cgi?id=1325933 -Provides: bundled(elpa) = 2011.02.21 - - -%global desc_base \ -OpenMX (Open source package for Material eXplorer) is a software package for\ -nano-scale material simulations based on density functional theories (DFT),\ -norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. - - -%description -%{desc_base} - -There is currently no serial version built. - - -%package openmpi -Summary: %{name} - openmpi version -BuildRequires: openmpi-devel -Requires: %{name}-common = %{version}-%{release} -Requires: %{name}-data = %{version}-%{release} - -%description openmpi -%{desc_base} - -This package contains the openmpi version. - - -%package mpich -Summary: %{name} - mpich version -BuildRequires: mpich-devel -Requires: %{name}-common = %{version}-%{release} -Requires: %{name}-data = %{version}-%{release} - -%description mpich -%{desc_base} - -This package contains the mpich version. - - -%package data -Summary: %{name} - data files -BuildArch: noarch - -%description data -%{desc_base} - -This package contains the data files. - - -%package common -Summary: %{name} - common files -BuildArch: noarch - -%description common -%{desc_base} - -This package contains the common binaries. - - -%prep -%setup -q -n %{name}%{major_version} -# license files -cp -p %{SOURCE2} %{SOURCE3} . -%if %{patch_level} > 0 -# apply the "patch" -cd source -tar -zxf %{SOURCE1} -cd .. -%endif -# clear objects -find source/liberi-*/ \( -name "*.oo" -o -name "*.o" -o -name "test_pp" \) -delete - -for mpi in mpich openmpi ; do - cp -pr source ${mpi} -done - -%build -for mpi in mpich openmpi ; do - module load mpi/$mpi-%{mpi_cpu} - pushd $mpi - CFLAGS="%{openmx_optflags} -fopenmp -I./liberi-091216/source" - # MPI_FORTRAN_MOD_DIR problem https://bugzilla.redhat.com/show_bug.cgi?id=1409235 - FCFLAGS="%{openmx_optflags} -fopenmp -I$MPI_FORTRAN_MOD_DIR -I%{_fmoddir}/$mpi" - LIBS="-lfftw3 -lopenblas -lgfortran" - case $MPI_SUFFIX in - _openmpi) LIBMPI="-lmpi" - [ -r "$MPI_LIB/libmpi_f90.so" ] && LIBMPI="$LIBMPI -lmpi_f90 -lmpi_f77" - [ -r "$MPI_LIB/libmpi_usempi.so" ] && LIBMPI="$LIBMPI -lmpi_usempi" - [ -r "$MPI_LIB/libmpi_usempif08.so" ] && LIBMPI="$LIBMPI -lmpi_usempif08" - [ -r "$MPI_LIB/libmpi_mpifh.so" ] && LIBMPI="$LIBMPI -lmpi_mpifh" - ;; - _mpich*) LIBMPI="-lmpich" - [ -r "$MPI_LIB/libmpifort.so" ] && LIBMPI="$LIBMPI -lmpifort" - ;; - esac - make CC="mpicc $CFLAGS" FC="mpif90 $FCFLAGS -I$MPI_FORTRAN_MOD_DIR" LIB="$LIBS -L$MPI_LIB $LIBMPI" %{name} %{tools} %{?_smp_mflags} - popd - module unload mpi/$mpi-%{mpi_cpu} -done - - -%install -mkdir -p $RPM_BUILD_ROOT%{_sysconfdir} - -for mpi in mpich openmpi ; do - module load mpi/$mpi-%{mpi_cpu} - install -Dpm755 $mpi/%{name} $RPM_BUILD_ROOT/$MPI_BIN/%{name}$MPI_SUFFIX - for f in %{tools}; do install -p -m 755 $mpi/${f} $RPM_BUILD_ROOT/$MPI_BIN/${f}$MPI_SUFFIX; done - for f in %{tools}; do echo "$MPI_BIN/${f}$MPI_SUFFIX" >> tools$MPI_SUFFIX; done - module unload mpi/$mpi-%{mpi_cpu} -done - -mkdir -p $RPM_BUILD_ROOT%{_datadir}/%{name} - -# don't copy utilities - they trigger dependency on perl, python ... -cp -rp DFT_DATA* $RPM_BUILD_ROOT%{_datadir}/%{name} - - -%check - -export NPROC=1 # test on 1 core -export OMP_NUM_THREADS=1 - -for mpi in mpich openmpi ; do - module load mpi/$mpi-%{mpi_cpu} - pushd $mpi - cp -pr ../work/* ./ - time mpiexec -np ${NPROC} ./%{name} -runtest -nt $NPROC |& tee work.${NPROC}.log - [ -r runtest.result ] && cat runtest.result - popd - module unload mpi/$mpi-%{mpi_cpu} -done - - -%files common -%license COPYING LICENSE - - -%files data -%license COPYING LICENSE -%dir %{_datadir}/%{name} -%{_datadir}/%{name}/DFT_DATA* - - -%files openmpi -f tools_openmpi -%{_libdir}/openmpi/bin/%{name}_openmpi - - -%files mpich -f tools_mpich -%{_libdir}/mpich/bin/%{name}_mpich - - -%changelog -* Fri Jul 13 2018 Fedora Release Engineering - 3.8.5-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild - -* Thu Jun 14 2018 Marcin Dulak 3.8.5-1 -- new upstream release -- bundle elpa - -* Thu Feb 08 2018 Fedora Release Engineering - 3.8.1-13 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild - -* Thu Aug 03 2017 Fedora Release Engineering - 3.8.1-12 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild - -* Thu Jul 27 2017 Fedora Release Engineering - 3.8.1-11 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild - -* Sat Feb 11 2017 Fedora Release Engineering - 3.8.1-10 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild - -* Thu Dec 29 2016 Marcin Dulak 3.8.1-9 -- new upstream release - -* Thu Dec 29 2016 Dominik Mierzejewski - 3.8.0-8 -- merged changes from bug #1325933 - -* Sat Oct 22 2016 Orion Poplawski - 3.7.10-7 -- Rebuild for openmpi 2.0 - -* Thu Jul 14 2016 Peter Robinson 3.7.10-6 -- openblas supported on Power64 - -* Wed Jul 13 2016 Peter Robinson 3.7.10-5 -- sync up openblas architectures -- fix up %%license support macros - -* Sun Apr 17 2016 Dominik Mierzejewski - 3.7.10-4 -- fix build with elpa-2015.11 - -* Thu Feb 04 2016 Fedora Release Engineering - 3.7.10-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild - -* Wed Dec 16 2015 Marcin Dulak 3.7.10-2 -- removed old mpich macros -- ExclusiveArch due to openblas-devel - -* Wed Nov 11 2015 Marcin Dulak 3.7.10-1 -- initial build diff --git a/solve_evp_complex.f90.solve_tridi.patch b/solve_evp_complex.f90.solve_tridi.patch deleted file mode 100644 index 41c99ba..0000000 --- a/solve_evp_complex.f90.solve_tridi.patch +++ /dev/null @@ -1,22 +0,0 @@ ---- source/solve_evp_complex.f90.orig 2013-05-01 07:31:41.000000000 +0000 -+++ source/solve_evp_complex.f90 2015-11-07 12:24:42.551868623 +0000 -@@ -47,6 +47,9 @@ - complex*16 :: a(lda,*), q(ldq,*) - real*8 :: ev(na) - -+ logical :: success -+ logical :: wantDebug -+ - integer my_prow, my_pcol, np_rows, np_cols, mpierr - integer l_rows, l_cols, l_cols_nev - real*8, allocatable :: q_real(:,:), e(:) -@@ -73,7 +76,8 @@ - time_evp_fwd = ttt1-ttt0 - - ttt0 = MPI_Wtime() -- call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, mpi_comm_rows, mpi_comm_cols) -+ call solve_tridi(na, nev, ev, e, q_real, l_rows, nblk, mpi_comm_rows, & -+ mpi_comm_cols, wantDebug, success) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time solve_tridi :',ttt1-ttt0 - time_evp_solve = ttt1-ttt0 diff --git a/solve_evp_real.f90.solve_tridi.patch b/solve_evp_real.f90.solve_tridi.patch deleted file mode 100644 index 6a20eb6..0000000 --- a/solve_evp_real.f90.solve_tridi.patch +++ /dev/null @@ -1,22 +0,0 @@ ---- source/solve_evp_real.f90.orig 2013-05-01 07:31:41.000000000 +0000 -+++ source/solve_evp_real.f90 2015-11-07 12:23:25.423870403 +0000 -@@ -46,6 +46,9 @@ - integer, intent(in) :: na, nev, lda, ldq, nblk, mpi_comm_rows, mpi_comm_cols - real*8 :: a(lda,*), ev(na), q(ldq,*) - -+ logical :: success -+ logical :: wantDebug -+ - integer my_prow, my_pcol, mpierr, i,j - real*8, allocatable :: e(:), tau(:) - real*8 ttt0, ttt1,sum1,sum2 -@@ -62,7 +65,8 @@ - time_evp_fwd = ttt1-ttt0 - - ttt0 = MPI_Wtime() -- call solve_tridi(na, nev, ev, e, q, ldq, nblk, mpi_comm_rows, mpi_comm_cols) -+ call solve_tridi(na, nev, ev, e, q, ldq, nblk, mpi_comm_rows, & -+ mpi_comm_cols, wantDebug, success) - ttt1 = MPI_Wtime() - if(my_prow==0 .and. my_pcol==0 .and. elpa_print_times) print *,'Time solve_tridi :',ttt1-ttt0 - time_evp_solve = ttt1-ttt0 diff --git a/sources b/sources deleted file mode 100644 index 6afe3a3..0000000 --- a/sources +++ /dev/null @@ -1,4 +0,0 @@ -SHA512 (openmx3.8.tar.gz) = def57cc1a197d6e0c4c0e8b04e2d7cea73d682fb905d0a85a22f7e7f5af81c63e2567e90183392234313b3d030f3edf0b13b9f27f74ceef57dfcc48d3ead5822 -SHA512 (patch3.8.5.tar.gz) = 72724d830f8ef5c6c9535f3972e69c0b7a99732697111fbb90d056f87e4d1a78d3675269e55e773a47bd311a8e0c5d5d6dc8edd39fddb53082f461a8599020d6 -SHA512 (COPYING) = aee80b1f9f7f4a8a00dcf6e6ce6c41988dcaedc4de19d9d04460cbfb05d99829ffe8f9d038468eabbfba4d65b38e8dbef5ecf5eb8a1b891d9839cda6c48ee957 -SHA512 (LICENSE) = fc238409e6354ab0497d43be19eb9cfb18ed9c1503050b02c5ab555d6ededf2fb3075a85af0781800e55ef323df4ca417145af385e43ed6efd5ae5f393ec24e4