legacy_real_driver.F90 11.2 KB
Newer Older
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
!    This file is part of ELPA.
!
!    The ELPA library was originally created by the ELPA consortium,
!    consisting of the following organizations:
!
!    - Max Planck Computing and Data Facility (MPCDF), formerly known as
!      Rechenzentrum Garching der Max-Planck-Gesellschaft (RZG),
!    - Bergische Universität Wuppertal, Lehrstuhl für angewandte
!      Informatik,
!    - Technische Universität München, Lehrstuhl für Informatik mit
!      Schwerpunkt Wissenschaftliches Rechnen ,
!    - Fritz-Haber-Institut, Berlin, Abt. Theorie,
!    - Max-Plack-Institut für Mathematik in den Naturwissenschaften,
!      Leipzig, Abt. Komplexe Strukutren in Biologie und Kognition,
!      and
!    - IBM Deutschland GmbH
!
!
!    More information can be found here:
!    http://elpa.mpcdf.mpg.de/
!
!    ELPA is free software: you can redistribute it and/or modify
!    it under the terms of the version 3 of the license of the
!    GNU Lesser General Public License as published by the Free
!    Software Foundation.
!
!    ELPA 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 Lesser General Public License for more details.
!
!    You should have received a copy of the GNU Lesser General Public License
!    along with ELPA.  If not, see <http://www.gnu.org/licenses/>
!
!    ELPA reflects a substantial effort on the part of the original
!    ELPA consortium, and we ask you to respect the spirit of the
!    license that we chose: i.e., please contribute any changes you
!    may have back to the original ELPA library distribution, and keep
!    any derivatives of ELPA under the same license that we chose for
!    the original distribution, the GNU Lesser General Public License.
!
!
#include "config-f90.h"
!>
!> Fortran test programm to demonstrates the use of
!> ELPA 2 real case library.
!> If "HAVE_REDIRECT" was defined at build time
!> the stdout and stderr output of each MPI task
!> can be redirected to files if the environment
!> variable "REDIRECT_ELPA_TEST_OUTPUT" is set
!> to "true".
!>
!> By calling executable [arg1] [arg2] [arg3] [arg4]
!> one can define the size (arg1), the number of
!> Eigenvectors to compute (arg2), and the blocking (arg3).
56
!> If these values are not set default values (500, 150, 16)
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
!> are choosen.
!> If these values are set the 4th argument can be
!> "output", which specifies that the EV's are written to
!> an ascii file.
!>
!> The real ELPA 2 kernel is set as the default kernel.
!> However, this can be overriden by setting
!> the environment variable "REAL_ELPA_KERNEL" to an
!> appropiate value.
!>
program test_real2

!-------------------------------------------------------------------------------
! Standard eigenvalue problem - REAL version
!
! This program demonstrates the use of the ELPA module
! together with standard scalapack routines
!
! Copyright of the original code rests with the authors inside the ELPA
! consortium. The copyright of any additional modifications shall rest
! with their original authors, but shall adhere to the licensing terms
! distributed along with the original code in the file "COPYING".
!
!-------------------------------------------------------------------------------
81
   use elpa_driver
82
83
   use elpa_utilities, only : error_unit
   use test_util
84
85
86
87
88
   use test_read_input_parameters
   use test_check_correctness
   use test_setup_mpi
   use test_blacs_infrastructure
   use test_prepare_matrix
89
#ifdef HAVE_REDIRECT
90
  use test_redirect
91
#endif
92
 use test_output_type
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
   implicit none

   !-------------------------------------------------------------------------------
   ! Please set system size parameters below!
   ! na:   System size
   ! nev:  Number of eigenvectors to be calculated
   ! nblk: Blocking factor in block cyclic distribution
   !-------------------------------------------------------------------------------

   integer(kind=ik)           :: nblk
   integer(kind=ik)           :: na, nev

   integer(kind=ik)           :: np_rows, np_cols, na_rows, na_cols

   integer(kind=ik)           :: myid, nprocs, my_prow, my_pcol, mpi_comm_rows, mpi_comm_cols
   integer(kind=ik)           :: i, mpierr, my_blacs_ctxt, sc_desc(9), info, nprow, npcol

   integer, external          :: numroc

112
   real(kind=rk8), allocatable :: a(:,:), z(:,:), as(:,:), ev(:)
113
114
115
116
117
118
119
120
121
122
123
124

   integer(kind=ik)           :: STATUS
#ifdef WITH_OPENMP
   integer(kind=ik)           :: omp_get_max_threads,  required_mpi_thread_level, provided_mpi_thread_level
#endif
   type(output_t)             :: write_to_file
   logical                    :: success
   character(len=8)           :: task_suffix
   integer(kind=ik)           :: j

   success = .true.

125
   call read_input_parameters_traditional(na, nev, nblk, write_to_file)
126
127
128
129
130
131
132
133

   !-------------------------------------------------------------------------------
   !  MPI Initialization
   call setup_mpi(myid, nprocs)

   STATUS = 0

#define DATATYPE REAL
134
#include "../../elpa_print_headers.F90"
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167

   !-------------------------------------------------------------------------------
   ! Selection of number of processor rows/columns
   ! We try to set up the grid square-like, i.e. start the search for possible
   ! divisors of nprocs with a number next to the square root of nprocs
   ! and decrement it until a divisor is found.

   do np_cols = NINT(SQRT(REAL(nprocs))),2,-1
      if(mod(nprocs,np_cols) == 0 ) exit
   enddo
   ! at the end of the above loop, nprocs is always divisible by np_cols

   np_rows = nprocs/np_cols

   if(myid==0) then
      print *
      print '(a)','Standard eigenvalue problem - REAL version'
      print *
      print '(3(a,i0))','Matrix size=',na,', Number of eigenvectors=',nev,', Block size=',nblk
      print '(3(a,i0))','Number of processor rows=',np_rows,', cols=',np_cols,', total=',nprocs
      print *
   endif

   !-------------------------------------------------------------------------------
   ! Set up BLACS context and MPI communicators
   !
   ! The BLACS context is only necessary for using Scalapack.
   !
   ! For ELPA, the MPI communicators along rows/cols are sufficient,
   ! and the grid setup may be done in an arbitrary way as long as it is
   ! consistent (i.e. 0<=my_prow<np_rows, 0<=my_pcol<np_cols and every
   ! process has a unique (my_prow,my_pcol) pair).

168
169
   call set_up_blacsgrid(mpi_comm_world, np_rows, np_cols, 'C', &
                         my_blacs_ctxt, my_prow, my_pcol)
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199

   if (myid==0) then
     print '(a)','| Past BLACS_Gridinfo.'
   end if

   ! All ELPA routines need MPI communicators for communicating within
   ! rows or columns of processes, these are set in elpa_get_communicators.

   mpierr = elpa_get_communicators(mpi_comm_world, my_prow, my_pcol, &
                                   mpi_comm_rows, mpi_comm_cols)

   if (myid==0) then
     print '(a)','| Past split communicator setup for rows and columns.'
   end if

   call set_up_blacs_descriptor(na ,nblk, my_prow, my_pcol, np_rows, np_cols, &
                                na_rows, na_cols, sc_desc, my_blacs_ctxt, info)

   if (myid==0) then
     print '(a)','| Past scalapack descriptor setup.'
   end if

   !-------------------------------------------------------------------------------
   ! Allocate matrices and set up a test matrix for the eigenvalue problem
   allocate(a (na_rows,na_cols))
   allocate(z (na_rows,na_cols))
   allocate(as(na_rows,na_cols))

   allocate(ev(na))

200
   call prepare_matrix_random(na, myid, sc_desc, a, z, as)
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221

   ! set print flag in elpa1
   elpa_print_times = .true.

   !-------------------------------------------------------------------------------
   ! Calculate eigenvalues/eigenvectors

   if (myid==0) then
     print '(a)','| Entering one-stage ELPA solver ... '
     print *
   end if
#ifdef WITH_MPI
   call mpi_barrier(mpi_comm_world, mpierr) ! for correct timings only
#endif
   success = elpa_solve_evp_real_double(na, nev, a, na_rows, ev, z, na_rows,  nblk, na_cols, &
                              mpi_comm_rows, mpi_comm_cols, mpi_comm_world, method="1stage")

   if (.not.(success)) then
      write(error_unit,*) "elpa_solve_evp_real produced an error! Aborting..."
#ifdef WITH_MPI
      call MPI_ABORT(mpi_comm_world, 1, mpierr)
222
223
#else
      call exit(1)
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
#endif
   endif

   if (myid==0) then
     print '(a)','| One-step ELPA solver complete.'
     print *
   end if

   a = as
   z = as

   if (myid==0) then
     print '(a)','| Entering two-stage ELPA solver ... '
     print *
   end if
#ifdef WITH_MPI
   call mpi_barrier(mpi_comm_world, mpierr) ! for correct timings only
#endif
   success = elpa_solve_evp_real_double(na, nev, a, na_rows, ev, z, na_rows,  nblk, na_cols, &
                              mpi_comm_rows, mpi_comm_cols, mpi_comm_world, method="2stage")

   if (.not.(success)) then
      write(error_unit,*) "elpa_solve_evp_real produced an error! Aborting..."
#ifdef WITH_MPI
      call MPI_ABORT(mpi_comm_world, 1, mpierr)
249
250
#else
      call exit(1)
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
#endif
   endif

   if (myid==0) then
     print '(a)','| two-step ELPA solver complete.'
     print *
   end if

   a = as
   z = as

   if (myid==0) then
     print '(a)','| Entering auto-chosen ELPA solver ... '
     print *
   end if
#ifdef WITH_MPI
   call mpi_barrier(mpi_comm_world, mpierr) ! for correct timings only
#endif
   success = elpa_solve_evp_real_double(na, nev, a, na_rows, ev, z, na_rows,  nblk, na_cols, &
                              mpi_comm_rows, mpi_comm_cols, mpi_comm_world, method="auto")

   if (.not.(success)) then
      write(error_unit,*) "elpa_solve_evp_real produced an error! Aborting..."
#ifdef WITH_MPI
      call MPI_ABORT(mpi_comm_world, 1, mpierr)
276
277
#else
      call exit(1)
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
#endif
   endif

   if (myid==0) then
     print '(a)','| auto-chosen ELPA solver complete.'
     print *
   end if

   if(myid == 0) print *,'Time transform to tridi :',time_evp_fwd
   if(myid == 0) print *,'Time solve tridi        :',time_evp_solve
   if(myid == 0) print *,'Time transform back EVs :',time_evp_back
   if(myid == 0) print *,'Total time (sum above)  :',time_evp_back+time_evp_solve+time_evp_fwd


!   if(write_to_file%eigenvectors) then
!     write(unit = task_suffix, fmt = '(i8.8)') myid
!     open(17,file="EVs_real2_out_task_"//task_suffix(1:8)//".txt",form='formatted',status='new')
!     write(17,*) "Part of eigenvectors: na_rows=",na_rows,"of na=",na," na_cols=",na_cols," of na=",na
!
!     do i=1,na_rows
!       do j=1,na_cols
!         write(17,*) "row=",i," col=",j," element of eigenvector=",z(i,j)
!       enddo
!     enddo
!     close(17)
!   endif
!
!   if(write_to_file%eigenvalues) then
!      if (myid == 0) then
!         open(17,file="Eigenvalues_real2_out.txt",form='formatted',status='new')
!         do i=1,na
!            write(17,*) i,ev(i)
!         enddo
!         close(17)
!      endif
!   endif


   !-------------------------------------------------------------------------------
   ! Test correctness of result (using plain scalapack routines)
318
   status = check_correctness_evp_numeric_residuals(na, nev, as, z, ev, sc_desc, nblk, myid, np_rows, np_cols, my_prow, my_pcol)
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333

   deallocate(a)
   deallocate(as)

   deallocate(z)
   deallocate(ev)

#ifdef WITH_MPI
   call blacs_gridexit(my_blacs_ctxt)
   call mpi_finalize(mpierr)
#endif
   call EXIT(STATUS)
end

!-------------------------------------------------------------------------------