NAG Fortran Library, Mark 25

FLL6I25DCL - License Managed

Linux 64 (Intel 64 / AMD64), Intel Fortran, Double Precision, 32-bit integers

Users' Note



Contents


1. Introduction

This document is essential reading for every user of the NAG Fortran Library implementation specified in the title. It provides implementation-specific detail that augments the information provided in the NAG Mark 25 Library Manual (which we will refer to as the Library Manual). Wherever that manual refers to the "Users' Note for your implementation", you should consult this note.

In addition, NAG recommends that before calling any Library routine you should read the following reference material (see Section 5):

(a) Essential Introduction
(b) Chapter Introduction
(c) Routine Document

2. Supplementary Information

Please check the following URL:

http://www.nag.co.uk/doc/inun/fl25/l6idcl/supplementary.html

for details of any new information related to the applicability or usage of this implementation.

3. General Information

This implementation of the NAG Fortran Library provides static and shareable libraries that use a third-party vendor performance library to provide Basic Linear Algebra Subprograms (BLAS) and Linear Algebra PACKage (LAPACK) routines (see below). It also provides static and shareable libraries that use the NAG versions of these routines (referred to as the self-contained libraries).

This implementation of the NAG Fortran Library has been tested with version 11.2.0 of the Intel ® Math Kernel Library for Linux (MKL) which is supplied as a part of this product. Please see the Intel website for further information about MKL (https://software.intel.com/intel-mkl).

For best performance, we recommend that you use one of the variants of the NAG Fortran Library which is based on the supplied MKL, i.e. libnag_mkl.a or libnag_mkl.so. These libraries do not contain the NAG versions of the BLAS and LAPACK routines (except for any routines listed in Section 4(a)).

The self-contained libraries, libnag_nag.a and libnag_nag.so, are also supplied. These contain the NAG versions of the BLAS and LAPACK routines.

The libraries supplied with this implementation have been compiled in a manner that facilitates the use of multiple threads.

With the version of Intel MKL supplied, if the environment variable OMP_NUM_THREADS is undefined, MKL may create multiple threads to speed up computation on systems with more than one processor or a multicore chip. If you do not want MKL to make use of multiple cores or processors, OMP_NUM_THREADS must be set to 1, e.g.

  setenv OMP_NUM_THREADS 1
in the C shell, or
  OMP_NUM_THREADS=1
  export OMP_NUM_THREADS
in the Bourne shell.

However, please note that this implementation is not compatible with versions of MKL earlier than 10.3.

Intel have introduced a conditional bitwise reproducibility (BWR) option in MKL. Provided a user's code adheres to certain conditions (see https://software.intel.com/en-us/node/528579), BWR can be forced by setting the MKL_CBWR environment variable. See the MKL documentation for further details. It should be noted, however, that many NAG routines do not adhere to these conditions. This means that for a given NAG library built on top of MKL, it may not be possible to ensure BWR for all NAG routines across different CPU architectures by setting MKL_CBWR. See Section 3.13 of the Essential Introduction for more general information on bitwise reproducibility.

3.1. Accessing the Library

In this section we assume that the library has been installed in the directory [INSTALL_DIR].

By default [INSTALL_DIR] (see Installer's Note (in.html)) is /opt/NAG/fll6i25dcl or /usr/local/NAG/fll6i25dcl depending on your system; however it could have been changed by the person who did the installation. To identify [INSTALL_DIR] for this installation:

To use the NAG Fortran Library and the supplied MKL libraries, you may link in the following manner:
  ifort -I[INSTALL_DIR]/nag_interface_blocks driver.f90 [INSTALL_DIR]/lib/libnag_mkl.a \
        -Wl,--start-group [INSTALL_DIR]/mkl_intel64_11.2.0/lib/libmkl_intel_lp64.a \
                        [INSTALL_DIR]/mkl_intel64_11.2.0/lib/libmkl_intel_thread.a \
                        [INSTALL_DIR]/mkl_intel64_11.2.0/lib/libmkl_core.a -Wl,--end-group \
        -liomp5 -lpthread -lm
where driver.f90 is your application program;

or

  ifort -I[INSTALL_DIR]/nag_interface_blocks driver.f90 [INSTALL_DIR]/lib/libnag_mkl.so \
        -L[INSTALL_DIR]/mkl_intel64_11.2.0/lib \
        -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core \
        -liomp5 -lpthread -lm
if the shareable library is required. Please note that the shareable library is fully resolved so that you need not link against other run-time libraries (e.g. libmkl_rt.so) explicitly; this requires the environment variable LD_LIBRARY_PATH to be set correctly at link time (see below).

However, if you prefer to link to a version of the NAG Fortran Library which does not require the use of MKL you may wish to use the self-contained libraries as follows:

  ifort -I[INSTALL_DIR]/nag_interface_blocks driver.f90 \
      [INSTALL_DIR]/lib/libnag_nag.a
or
  ifort -I[INSTALL_DIR]/nag_interface_blocks driver.f90 \
      [INSTALL_DIR]/lib/libnag_nag.so
if the shareable library is required.

If your application has been linked with the shareable NAG and MKL libraries then the environment variable LD_LIBRARY_PATH must be set (or extended) to allow run-time linkage.

In the C shell type:

  setenv LD_LIBRARY_PATH [INSTALL_DIR]/lib:[INSTALL_DIR]/mkl_intel64_11.2.0/lib
to set LD_LIBRARY_PATH, or
  setenv LD_LIBRARY_PATH \
      [INSTALL_DIR]/lib:[INSTALL_DIR]/mkl_intel64_11.2.0/lib:${LD_LIBRARY_PATH}
to extend LD_LIBRARY_PATH if you already have it set.

In the Bourne shell, type:

  LD_LIBRARY_PATH=[INSTALL_DIR]/lib:[INSTALL_DIR]/mkl_intel64_11.2.0/lib
  export LD_LIBRARY_PATH
to set LD_LIBRARY_PATH, or
  LD_LIBRARY_PATH=[INSTALL_DIR]/lib:[INSTALL_DIR]/mkl_intel64_11.2.0/lib:${LD_LIBRARY_PATH}
  export LD_LIBRARY_PATH
to extend LD_LIBRARY_PATH if you already have it set.

Note that you may also need to set LD_LIBRARY_PATH to point at other items such as compiler run-time libraries, for example if you are using a newer version of the compiler.

If you are using a different compiler, you may need to link against the Intel ifort run-time libraries provided in [INSTALL_DIR]/rtl.

3.1.1. Calling the Library from C or C++

With care, the NAG Fortran Library may be used from within a C or C++ environment. To assist the user make the mapping between Fortran and C types, a C/C++ header file ([INSTALL_DIR]/c_headers/nagmk25.h) is provided. It is recommended that users wishing to use a Fortran Library routine either copy and paste the relevant section of the file into their C or C++ application (making sure that the relevant #defines etc. are also copied from the top of the file) or simply include the header file with their application.

A document, techdoc.html, giving advice on calling the NAG Fortran Library from C and C++ is also available in [INSTALL_DIR]/c_headers.

3.2. Interface Blocks

The NAG Fortran Library interface blocks define the type and arguments of each user callable NAG Fortran Library routine. These are not essential to calling the NAG Fortran Library from Fortran programs. However, they are required if the supplied examples are used. Their purpose is to allow the Fortran compiler to check that NAG Fortran Library routines are called correctly. The interface blocks enable the compiler to check that:

(a) subroutines are called as such;
(b) functions are declared with the right type;
(c) the correct number of arguments are passed; and
(d) all arguments match in type and structure.

The NAG Fortran Library interface block files are organised by Library chapter. They are aggregated into one module named

  nag_library

The modules are supplied in pre-compiled form (.mod files) for use by the Intel Fortran compiler, ifort. They can be accessed by specifying the -Ipathname option on each compiler invocation, where pathname ([INSTALL_DIR]/nag_interface_blocks) is the path of the directory containing the compiled interface blocks.

The .mod module files were compiled with the compiler shown in Section 2.2 of the Installer's Note. Such module files are compiler-dependent, so if you wish to use the NAG example programs, or use the interface blocks in your own programs, when using a compiler that is incompatible with these modules, you will first need to recompile the interface blocks with your own compiler version. A recompiled set of interface blocks can be created in a separate directory (e.g. nag_interface_blocks_alt) using the supplied script command

  [INSTALL_DIR]/scripts/nag_recompile_mods nag_interface_blocks_alt
from the [INSTALL_DIR] directory. This script uses the version of the Intel Fortran compiler from your PATH environment; to specify an alternative version it is safest to first run the Intel Fortran compiler environment scripts for that version prior to running [INSTALL_DIR]/scripts/nag_recompile_mods.

To make the new set of compiled modules the default set, move the directory [INSTALL_DIR]/nag_interface_blocks to [INSTALL_DIR]/nag_interface_blocks_original, and then move the directory containing the new set of modules [INSTALL_DIR]/nag_interface_blocks_alt to [INSTALL_DIR]/nag_interface_blocks.

You should now be able to use the newly compiled module files in the usual way.

3.3. Example Programs

The example results distributed were generated at Mark 25, using the software described in Section 2.2 of the Installer's Note. These example results may not be exactly reproducible if the example programs are run in a slightly different environment (for example, a different Fortran compiler, a different compiler library, or a different set of BLAS or LAPACK routines). The results which are most sensitive to such differences are: eigenvectors (which may differ by a scalar multiple, often -1, but sometimes complex); numbers of iterations and function evaluations; and residuals and other "small" quantities of the same order as the machine precision.

The distributed example results are those obtained with the static library libnag_mkl.a (i.e. using the MKL BLAS and LAPACK routines). Running the examples with NAG BLAS or LAPACK may give slightly different results.

Note that the example material has been adapted, if necessary, from that published in the Library Manual, so that programs are suitable for execution with this implementation with no further changes. The distributed example programs should be used in preference to the versions in the Library Manual wherever possible.

The directory [INSTALL_DIR]/scripts contains four scripts: nag_example_mkl, nag_example_shar_mkl, nag_example and nag_example_shar.

The example programs are most easily accessed by one of the commands

Each command will provide you with a copy of an example program (and its data and options file, if any), compile the program and link it with the appropriate libraries (showing you the compile command so that you can recompile your own version of the program). Finally, the executable program will be run (with appropriate arguments specifying data, options and results files as needed), with the results being sent to a file and to the command window.

The example program concerned is specified by the argument to the command, e.g.

  nag_example_mkl e04nrf
will copy the example program and its data and options files (e04nrfe.f90, e04nrfe.d and e04nrfe.opt) into the current directory, compile and link the program and run it to produce the example program results in the file e04nrfe.r.

3.4. Fortran Types and Interpretation of Bold Italicised Terms

This implementation of the NAG Fortran Library uses 32-bit integers.

The NAG Library and documentation use parameterized types for floating-point variables. Thus, the type

      REAL(KIND=nag_wp)
appears in documentation of all NAG Fortran Library routines, where nag_wp is a Fortran KIND parameter. The value of nag_wp will vary between implementations, and its value can be obtained by use of the nag_library module. We refer to the type nag_wp as the NAG Library "working precision" type, because most floating-point arguments and internal variables used in the library are of this type.

In addition, a small number of routines use the type

      REAL(KIND=nag_rp)
where nag_rp stands for "reduced precision type". Another type, not currently used in the library, is
      REAL(KIND=nag_hp)
for "higher precision type" or "additional precision type".

For correct use of these types, see almost any of the example programs distributed with the Library.

For this implementation, these types have the following meanings:

      REAL (kind=nag_rp)      means REAL (i.e. single precision)
      REAL (kind=nag_wp)      means DOUBLE PRECISION
      COMPLEX (kind=nag_rp)   means COMPLEX (i.e. single precision complex)
      COMPLEX (kind=nag_wp)   means double precision complex (e.g. COMPLEX*16)

In addition, the Manual has adopted a convention of using bold italics to distinguish some terms. See Section 4.4 of the Essential Introduction for details.

3.5. Maintenance Level

The maintenance level of the Library can be determined by compiling and executing the example that calls A00AAF, or you could call one of the nag_example* scripts with the argument a00aaf. See Section 3.3. This example prints out details of the implementation, including title and product code, compiler and precision used, mark and maintenance level.

4. Routine-specific Information

Any further information which applies to one or more routines in this implementation is listed below, chapter by chapter.
  1. F06, F07, F08 and F16

    Many LAPACK routines have a "workspace query" mechanism which allows a caller to interrogate the routine to determine how much workspace to supply. Note that LAPACK routines from the MKL may require a different amount of workspace from the equivalent NAG versions of these routines.

    In this implementation calls to the NAG version of the following BLAS and LAPACK routines are included in the libraries libnag_mkl.a and libnag_mkl.so to avoid problems with the vendor version:

      dgeqrt    zgeqrt    dgemqrt   zgemqrt   dtpqrt
      ztpqrt    dtpmqrt   ztpmqrt   dormrz    zunmrz
    
  2. S07 - S21

    The behaviour of functions in these Chapters may depend on implementation-specific values.

    General details are given in the Library Manual, but the specific values used in this implementation are as follows:

    S07AAF  F_1 = 1.0E+13
            F_2 = 1.0E-14
    
    S10AAF  E_1 = 1.8715E+1
    S10ABF  E_1 = 7.080E+2
    S10ACF  E_1 = 7.080E+2
    
    S13AAF  x_hi = 7.083E+2
    S13ACF  x_hi = 1.0E+16
    S13ADF  x_hi = 1.0E+17
    
    S14AAF  IFAIL = 1 if X > 1.70E+2
            IFAIL = 2 if X < -1.70E+2
            IFAIL = 3 if abs(X) < 2.23E-308
    S14ABF  IFAIL = 2 if X > x_big = 2.55E+305
    
    S15ADF  x_hi = 2.65E+1
    S15AEF  x_hi = 2.65E+1
    S15AGF  IFAIL = 1 if X >= 2.53E+307
            IFAIL = 2 if 4.74E+7 <= X < 2.53E+307
            IFAIL = 3 if X < -2.66E+1
    
    S17ACF  IFAIL = 1 if X > 1.0E+16
    S17ADF  IFAIL = 1 if X > 1.0E+16
            IFAIL = 3 if 0 < X <= 2.23E-308
    S17AEF  IFAIL = 1 if abs(X) > 1.0E+16
    S17AFF  IFAIL = 1 if abs(X) > 1.0E+16
    S17AGF  IFAIL = 1 if X > 1.038E+2
            IFAIL = 2 if X < -5.7E+10
    S17AHF  IFAIL = 1 if X > 1.041E+2
            IFAIL = 2 if X < -5.7E+10
    S17AJF  IFAIL = 1 if X > 1.041E+2
            IFAIL = 2 if X < -1.9E+9
    S17AKF  IFAIL = 1 if X > 1.041E+2
            IFAIL = 2 if X < -1.9E+9
    S17DCF  IFAIL = 2 if abs(Z) < 3.92223E-305
            IFAIL = 4 if abs(Z) or FNU+N-1 > 3.27679E+4
            IFAIL = 5 if abs(Z) or FNU+N-1 > 1.07374E+9
    S17DEF  IFAIL = 2 if AIMAG(Z) > 7.00921E+2
            IFAIL = 3 if abs(Z) or FNU+N-1 > 3.27679E+4
            IFAIL = 4 if abs(Z) or FNU+N-1 > 1.07374E+9
    S17DGF  IFAIL = 3 if abs(Z) > 1.02399E+3
            IFAIL = 4 if abs(Z) > 1.04857E+6
    S17DHF  IFAIL = 3 if abs(Z) > 1.02399E+3
            IFAIL = 4 if abs(Z) > 1.04857E+6
    S17DLF  IFAIL = 2 if abs(Z) < 3.92223E-305
            IFAIL = 4 if abs(Z) or FNU+N-1 > 3.27679E+4
            IFAIL = 5 if abs(Z) or FNU+N-1 > 1.07374E+9
    
    S18ADF  IFAIL = 2 if 0 < X <= 2.23E-308
    S18AEF  IFAIL = 1 if abs(X) > 7.116E+2
    S18AFF  IFAIL = 1 if abs(X) > 7.116E+2
    S18DCF  IFAIL = 2 if abs(Z) < 3.92223E-305
            IFAIL = 4 if abs(Z) or FNU+N-1 > 3.27679E+4
            IFAIL = 5 if abs(Z) or FNU+N-1 > 1.07374E+9
    S18DEF  IFAIL = 2 if REAL(Z) > 7.00921E+2
            IFAIL = 3 if abs(Z) or FNU+N-1 > 3.27679E+4
            IFAIL = 4 if abs(Z) or FNU+N-1 > 1.07374E+9
    
    S19AAF  IFAIL = 1 if abs(X) >= 5.04818E+1
    S19ABF  IFAIL = 1 if abs(X) >= 5.04818E+1
    S19ACF  IFAIL = 1 if X > 9.9726E+2
    S19ADF  IFAIL = 1 if X > 9.9726E+2
    
    S21BCF  IFAIL = 3 if an argument < 1.583E-205
            IFAIL = 4 if an argument >= 3.765E+202
    S21BDF  IFAIL = 3 if an argument < 2.813E-103
            IFAIL = 4 if an argument >= 1.407E+102
    
  3. X01

    The values of the mathematical constants are:

    X01AAF (pi) = 3.1415926535897932
    X01ABF (gamma) = 0.5772156649015328
    
  4. X02

    The values of the machine constants are:

    The basic parameters of the model

    X02BHF   = 2
    X02BJF   = 53
    X02BKF   = -1021
    X02BLF   = 1024
    

    Derived parameters of the floating-point arithmetic

    X02AJF   = 1.11022302462516E-16
    X02AKF   = 2.22507385850721E-308
    X02ALF   = 1.79769313486231E+308
    X02AMF   = 2.22507385850721E-308
    X02ANF   = 2.22507385850721E-308
    

    Parameters of other aspects of the computing environment

    X02AHF   = 1.42724769270596E+45
    X02BBF   = 2147483647
    X02BEF   = 15
    
  5. X04

    The default output units for error and advisory messages for those routines which can produce explicit output are both Fortran Unit 6.

5. Documentation

The Library Manual is available as a separate installation, via download from the NAG website. The most up-to-date version of the documentation is accessible via the NAG website at http://www.nag.co.uk/content/nag-fortran-library-manual.

The Library Manual is supplied in the following formats:

The following main index files have been provided for these formats:

  nagdoc_fl25/html/frontmatter/manconts.html
  nagdoc_fl25/pdf/frontmatter/manconts.pdf
  nagdoc_fl25/pdf/frontmatter/manconts.html
Use your web browser to navigate from here. For convenience, a master index file containing links to the above files has been provided at
  nagdoc_fl25/index.html

Advice on viewing and navigating the formats available can be found in the Online Documentation document.

In addition the following are provided:

6. Support from NAG

Please see

http://www.nag.co.uk/content/nag-technical-support-service

for information about the NAG Technical Support Service, including details of the NAG Technical Support Service contact points. We would also be delighted to received your feedback on NAG's products and services.

7. Contact Addresses

Please see

http://www.nag.co.uk/content/worldwide-contact-information

for worldwide contact details for the Numerical Algorithms Group.