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
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
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
|
/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* 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 3 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, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file bench.cc Benchmark of the matrix library
*
* Copyright(c) Emanuel Rubensson 2007
*
* @author Emanuel Rubensson @a responsible @a author
* @date September 2007
*
*/
#include <fstream> /* For ifstream */
#include <iomanip> /* For setprecision in fstream */
#include <iostream>
#include <cmath>
#include <stdio.h> /* For FILE */
#include "Matrix.h"
#include "Vector.h"
#include "MatrixSymmetric.h"
#include "MatrixTriangular.h"
#include "MatrixGeneral.h"
#include "VectorGeneral.h"
#include "mat_gblas.h"
#include "Lanczos.h"
using namespace mat;
template<typename real>
int mainFun(int argc,char* argv[]) {
typedef Matrix<real, real> Mat_1;
typedef Matrix<real, Mat_1> Mat_2;
typedef Matrix<real, Mat_2> Mat_3;
typedef Mat_3 matri;
typedef MatrixSymmetric<real, matri> symmMatrix;
typedef MatrixGeneral<real, matri> normalMatrix;
try {
int size = 100;
switch (argc)
{
case 1:
std::cout<<"No input, using matrix size "<<size<<"."<<std::endl;
break;
case 2:
size = atoi(argv[1]);
break;
default:
std::cerr<<"Wrong number of input arguments"<<std::endl;
std::exit(1);
}
#ifdef _OPENMP
int defThreads;
const char *env = getenv("OMP_NUM_THREADS");
if ( !(env && (defThreads=atoi(env)) > 0) ) {
defThreads = 1;
}
mat::Params::setNProcs(defThreads);
mat::Params::setMatrixParallelLevel(2);
std::cout<<"OpenMP is used, number of threads set to "
<<mat::Params::getNProcs()<<". Matrix parallel level: "
<<mat::Params::getMatrixParallelLevel()<<"."<<std::endl;
#endif
/********** Initialization of SizesAndBlocks */
int nlevels = 3;
std::vector<int> blockSizes(nlevels);
blockSizes[nlevels - 1] = 1;
for (int ind = nlevels - 2; ind >= 0; ind--)
blockSizes[ind] = blockSizes[ind + 1] * 10;
SizesAndBlocks rows(blockSizes, size);
SizesAndBlocks cols(blockSizes, size);
real alpha = 0.77;
{
normalMatrix A, B, C;
A.resetSizesAndBlocks(rows,cols);
B.resetSizesAndBlocks(rows,cols);
A.random();
B.random();
C = alpha * A * B;
}
{
symmMatrix syA, syB;
syA.resetSizesAndBlocks(rows,cols);
syB.resetSizesAndBlocks(rows,cols);
syA.random();
syB = alpha * syA * syA;
}
}
catch (Failure e) {
std::cout << "Failure caught: "<<e.what() << std::endl;
std::exit(1);
}
catch (std::exception e) {
std::cout << "Exception caught: "<<e.what() << std::endl;
std::exit(1);
}
return 0;
}
int main(int argc,char* argv[]){
time_t tm;
std::cout<<"Benchmark of matrix library with single precision:" <<std::endl;
time(&tm);
if (!mainFun<float>(argc,argv))
std::cout<<"Matrix library benchmark with single precision completed "
"successfully.\n"
<<"Wall time: "
<<((unsigned long)time(NULL))-tm<<" seconds.\n\n";
std::cout<<"Benchmark of matrix library with double precision:" <<std::endl;
time(&tm);
if (!mainFun<double>(argc,argv)) {
std::cout<<"Matrix library benchmark with double precision completed "
"successfully.\n"
<<"Wall time: "
<<((unsigned long)time(NULL))-tm<<" seconds.\n\n";
}
std::cout<<"Benchmark of matrix library with long double precision:" <<std::endl;
time(&tm);
if (!mainFun<long double>(argc,argv))
std::cout<<"Matrix library benchmark with long double precision completed "
"successfully.\n"
<<"Wall time: "
<<((unsigned long)time(NULL))-tm<<" seconds.\n\n";
std::exit(0);
};
|
