source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/r12ia_node0file.cc@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 10.3 KB
Line 
1//
2// r12ia_node0file.cc
3//
4// Copyright (C) 2002 Edward Valeev
5//
6// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7// Maintainer: EV
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifdef __GNUC__
29#pragma implementation
30#endif
31
32#include <stdexcept>
33#include <util/class/scexception.h>
34#include <sys/types.h>
35#include <sys/stat.h>
36#include <fcntl.h>
37#include <errno.h>
38#include <stdlib.h>
39#include <util/misc/string.h>
40#include <util/misc/formio.h>
41#include <util/misc/exenv.h>
42#include <chemistry/qc/mbptr12/r12ia_node0file.h>
43
44#define CREATE_FILE_ON_NODE0_ONLY 1
45
46using namespace std;
47using namespace sc;
48
49///////////////////////////////////////////////////////////////
50
51static ClassDesc R12IntsAcc_Node0File_cd(
52 typeid(R12IntsAcc_Node0File),"R12IntsAcc_Node0File",1,"public R12IntsAcc",
53 0, 0, create<R12IntsAcc_Node0File>);
54
55R12IntsAcc_Node0File::R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char* filename, int num_te_types,
56 int ni, int nj, int nx, int ny) :
57 R12IntsAcc(num_te_types, ni, nj, nx, ny)
58{
59 mem_ = mem;
60 filename_ = strdup(filename);
61
62 init(false);
63}
64
65R12IntsAcc_Node0File::R12IntsAcc_Node0File(StateIn& si) :
66 R12IntsAcc(si)
67{
68 mem_ = MemoryGrp::get_default_memorygrp();
69 si.getstring(filename_);
70
71 init(true);
72}
73
74R12IntsAcc_Node0File::~R12IntsAcc_Node0File()
75{
76 for(int i=0;i<ni_;i++)
77 for(int j=0;j<nj_;j++) {
78 if (!is_avail(i,j)) {
79 int ij = ij_index(i,j);
80 for(int oper_type=0; oper_type<num_te_types(); oper_type++)
81 if (pairblk_[ij].ints_[oper_type] != NULL) {
82 ExEnv::outn() << indent << taskid() << ": i = " << i << " j = " << j << " oper_type = " << oper_type << endl;
83 throw std::runtime_error("Logic error: R12IntsAcc_Node0File::~ : some nonlocal blocks have not been released!");
84 }
85 }
86 }
87 delete[] pairblk_;
88
89 // Destroy the file
90#if CREATE_FILE_ON_NODE0_ONLY
91 if (taskid() == 0)
92#endif
93 unlink(filename_);
94 free(filename_);
95}
96
97void
98R12IntsAcc_Node0File::save_data_state(StateOut& so)
99{
100 R12IntsAcc::save_data_state(so);
101 so.putstring(filename_);
102}
103
104void
105R12IntsAcc_Node0File::init(bool restart)
106{
107 pairblk_ = new struct PairBlkInfo[ni_*nj_];
108 int i, j, ij;
109 for(i=0,ij=0;i<ni_;i++)
110 for(j=0;j<nj_;j++,ij++) {
111 pairblk_[ij].ints_[eri] = NULL;
112 pairblk_[ij].ints_[r12] = NULL;
113 pairblk_[ij].ints_[r12t1] = NULL;
114 pairblk_[ij].ints_[r12t2] = NULL;
115 pairblk_[ij].refcount_[eri] = 0;
116 pairblk_[ij].refcount_[r12] = 0;
117 pairblk_[ij].refcount_[r12t1] = 0;
118 pairblk_[ij].refcount_[r12t2] = 0;
119 pairblk_[ij].offset_ = (off_t)ij*blocksize_;
120 }
121
122 // node 0 will have the file
123#if CREATE_FILE_ON_NODE0_ONLY
124 if (taskid() != 0)
125 return;
126#endif
127
128 // See if can open/create the file
129 if (restart) {
130 datafile_ = open(filename_,O_WRONLY|O_APPEND,0644);
131 }
132 else {
133 datafile_ = creat(filename_,0644);
134 }
135 // Check if the file was opened correctly
136 check_filedescr_();
137 // If everything is fine close it and proceed
138 close(datafile_);
139}
140
141void
142R12IntsAcc_Node0File::check_filedescr_()
143{
144 // If the file was not opened correctly - throw an exception
145 if (datafile_ == -1) {
146 switch (errno) {
147 case EACCES:
148 throw std::runtime_error("R12IntsAcc_Node0File::R12IntsAcc_Node0File -- access to the requested file is not allowed");
149 case ENOSPC:
150 throw std::runtime_error("R12IntsAcc_Node0File::R12IntsAcc_Node0File -- no space left in the filesystem");
151 case ENOENT:
152 throw std::runtime_error("R12IntsAcc_Node0File::R12IntsAcc_Node0File -- file does not exist");
153 case ENOTDIR:
154 throw std::runtime_error("R12IntsAcc_Node0File::R12IntsAcc_Node0File -- not a directory");
155 default:
156 perror(0);
157 throw std::runtime_error("R12IntsAcc_Node0File::R12IntsAcc_Node0File -- failed to open POSIX file on node 0");
158 }
159 }
160}
161
162void
163R12IntsAcc_Node0File::store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize)
164{
165 if (committed_) {
166 ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called after all data has been committed" << endl;
167 abort();
168 }
169 // mem must be the same as mem_
170 else if (mem_ != mem) {
171 ExEnv::out0() << "R12IntsAcc_MemoryGrp::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
172 "mem != R12IntsAcc_MemoryGrp::mem_" << endl;
173 abort();
174 }
175 // Will store integrals on node 0
176 else if (taskid() != 0)
177 return;
178 else if (ni > ni_) {
179 ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
180 "ni > R12IntsAcc_Node0File::ni_" << endl;
181 abort();
182 }
183 else if (next_orbital() + ni > ni_) {
184 ExEnv::out0() << "R12IntsAcc_Node0File::store_memorygrp(mem,ni) called with invalid argument:" << endl <<
185 "ni+next_orbital() > R12IntsAcc_Node0File::ni_" << endl;
186 abort();
187 }
188 else {
189 size_t blksize_memgrp = blksize;
190 if (blksize_memgrp == 0)
191 blksize_memgrp = blksize_;
192
193 // Now do some extra work to figure layout of data in MemoryGrp
194 // Compute global offsets to each processor's data
195 int i,j,ij;
196 int me = taskid();
197 int nproc = mem->n();
198
199 // Append the data to the file
200 datafile_ = open(filename_,O_WRONLY|O_APPEND,0644);
201 for (int i=0; i<ni; i++)
202 for (int j=0; j<nj_; j++) {
203 double *data;
204 int ij = ij_index(i,j);
205 int proc = ij%nproc;
206 int local_ij_index = ij/nproc;
207 if (proc != me) {
208 distsize_t moffset = (distsize_t)local_ij_index*blksize_memgrp*num_te_types() + mem->offset(proc);
209 for(int te_type=0; te_type < num_te_types(); te_type++) {
210 data = (double *) mem->obtain_readonly(moffset, blksize_);
211 ssize_t wrote_this_much = write(datafile_, data, blksize_);
212 if (wrote_this_much != blksize_)
213 throw FileOperationFailed("R12IntsAcc_Node0File::store_memorygrp() failed",
214 __FILE__,
215 __LINE__,
216 filename_,
217 FileOperationFailed::Write);
218 mem->release_readonly(data, moffset, blksize_);
219 moffset += blksize_memgrp;
220 }
221 }
222 else {
223 data = (double *) ((size_t)mem->localdata() + blksize_memgrp*num_te_types()*local_ij_index);
224 for(int te_type=0; te_type < num_te_types(); te_type++) {
225 ssize_t wrote_this_much = write(datafile_, data, blksize_);
226 if (wrote_this_much != blksize_)
227 throw FileOperationFailed("R12IntsAcc_Node0File::store_memorygrp() failed",
228 __FILE__,
229 __LINE__,
230 filename_,
231 FileOperationFailed::Write);
232 data = (double*) ((size_t) data + blksize_memgrp);
233 }
234 }
235 }
236 // Close the file and update the i counter
237 close(datafile_);
238 }
239
240 inc_next_orbital(ni);
241}
242
243void
244R12IntsAcc_Node0File::store_pair_block(int i, int j, double *ints)
245{
246 ExEnv::err0() << "R12IntsAcc_Node0File::store_pair_block() called: error" << endl;
247 abort();
248}
249
250void
251R12IntsAcc_Node0File::commit()
252{
253 mem_->set_localsize(0);
254 mem_->sync();
255 mem_->deactivate();
256 R12IntsAcc::commit();
257}
258
259void
260R12IntsAcc_Node0File::activate()
261{
262 R12IntsAcc::activate();
263#if CREATE_FILE_ON_NODE0_ONLY
264 if (taskid() == 0)
265#endif
266 datafile_ = open(filename_, O_RDONLY);
267}
268
269void
270R12IntsAcc_Node0File::deactivate()
271{
272 mem_->activate();
273#if CREATE_FILE_ON_NODE0_ONLY
274 if (taskid() == 0)
275#endif
276 close(datafile_);
277 R12IntsAcc::deactivate();
278}
279
280double *
281R12IntsAcc_Node0File::retrieve_pair_block(int i, int j, tbint_type oper_type)
282{
283 // Can retrieve blocks on node 0 only
284 if (is_avail(i,j)) {
285 int ij = ij_index(i,j);
286 struct PairBlkInfo *pb = &pairblk_[ij];
287 // Always first check if it's already in memory
288 if (pb->ints_[oper_type] == 0) {
289 off_t offset = pb->offset_ + (off_t)oper_type*blksize_;
290 off_t result_offset = lseek(datafile_,offset,SEEK_SET);
291 if (offset == (off_t)-1 || result_offset != offset)
292 throw FileOperationFailed("R12IntsAcc_Node0File::retrieve_pair_block() failed",
293 __FILE__,
294 __LINE__,
295 filename_,
296 FileOperationFailed::Other);
297 pb->ints_[oper_type] = new double[nxy_];
298 ssize_t read_this_much = read(datafile_,pb->ints_[oper_type],blksize_);
299 if (read_this_much != blksize_)
300 throw FileOperationFailed("R12IntsAcc_Node0File::retrieve_pair_block() failed",
301 __FILE__,
302 __LINE__,
303 filename_,
304 FileOperationFailed::Read);
305 }
306 pb->refcount_[oper_type] += 1;
307 return pb->ints_[oper_type];
308 }
309 else
310 throw std::runtime_error("R12IntsAcc_Node0File::retrieve_pair_block() called on node other than 0");
311
312 return 0;
313}
314
315void
316R12IntsAcc_Node0File::release_pair_block(int i, int j, tbint_type oper_type)
317{
318 if (is_avail(i,j)) {
319 int ij = ij_index(i,j);
320 struct PairBlkInfo *pb = &pairblk_[ij];
321 if (pb->refcount_[oper_type] <= 0) {
322 ExEnv::outn() << indent << taskid() << ":refcount=0: i = " << i << " j = " << j << " tbint_type = " << oper_type << endl;
323 throw std::runtime_error("Logic error: R12IntsAcc_Node0File::release_pair_block: refcount is already zero!");
324 }
325 if (pb->ints_[oper_type] != NULL && pb->refcount_[oper_type] == 1) {
326 delete[] pb->ints_[oper_type];
327 pb->ints_[oper_type] = NULL;
328 }
329 pb->refcount_[oper_type] -= 1;
330 }
331}
332
333
334// Local Variables:
335// mode: c++
336// c-file-style: "CLJ"
337// End:
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