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- Additional Requirements Intel Fortran Compiler Professional Edition for Mac OS X can be used on, and develop code for, any Mac system based on an Intel processor. Software requirements are Mac OS.
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Subsections
- 2.7.6 Linux PC
- 2.7.8 Mac OS
2.7 Installation tricks and problems
2.7.1 All architectures
- Working Fortran and C compilers are needed in orderto compile QUANTUM ESPRESSO. Most recent Fortran compiles will dothe job, but earlier Fortran-90 compilers that do notsupport allocatable arrays in derived types (e.g. oldgfortran versions) are no longer supported since v.5.1.2.Also, compilers that do not support intrinsic callsflush, get_environment_variable,get_command_argument, command_argument_countare no longer supported since v.5.2.1.C and Fortran compilers must be in your PATH.If configure says that you have no working compiler, well,you have no working compiler, at least not in your PATH, andnot among those recognized by configure.
- If you get Compiler Internal Error or similar messages: yourcompiler version is buggy. Try to lower the optimization level, or toremove optimization just for the routine that has problems. If itdoesn't work, or if you experience weird problems at run time, try toinstall patches for your version of the compiler (most vendors releaseat least a few patches for free), or to upgrade to a more recentcompiler version.
- If you get error messages at the loading phase that look likefile XYZ.o: unknown / not recognized/ invalid / wrongfile type / file format / module version,one of the following things have happened:
- you have leftover object files from a compilation with another compiler: run make clean and recompile.
- make did not stop at the first compilation error (it mayhappen in some software configurations). Remove the file *.othat triggers the error message, recompile, look for acompilation error.
- If you get an error like Can't open module file global_version.mod:your machine doesn't like the script that produces file version.f90with the correct version and revision. Quick solution: copyModules/version.f90.in to Modules/version.f90.
- If you get mysterious errors ('Segmentation faults' and the like)in the provided tests and examples:your compiler, or your mathematical libraries, or MPI libraries,or a combination thereof, is very likely buggy, or there is someform of incompatibility (see below). Although thepresence of subtle bugs in QUANTUM ESPRESSO that are not revealed duringthe testing phase can never be ruled out, it is very unlikelythat this happens on the provided tests and examples.
2.7.2 Intel Xeon Phi
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For Intel Xeon CPUs with Phi coprocessor, there are three ways of compiling:- offload mode, executed on main CPU and offloaded onto coprocessor'automagically';
- native mode, executed completely on coprocessor;
- symmetric mode, requiring creation of both binaries.
Instead, if you want to compile a native version of QE, you just needto add the -mmic flag and cross compile. If you want to usethe symmetric mode, you need to compile twice: with and without the-mmic flag'. '[..] everything, i.e. code+libraries, must becross-compiled with the -mmic flag. In my opinion, it's prettyunlikely that native mode can outperform the execution on the standardXeon cpu. I strongly suggest to use the Xeon Phi in offload mode, for now'(info by Fabio Affinito, March 2015).
2.7.3 Cray machines
For Cray XE machines:then manually add -D__IOTK_WORKAROUND1 at the end of DFLAGS line.
'Now, despite what people can imagine, every CRAY machine deployed canhave different environment. For example on the machine I usually usefor tests [..] I do have to unload some modules to make QE runningproperly. On another CRAY [..] there is also Intel compiler as optionand the system is slightly different compared to the other.So my recipe should work, 99% of the cases.I strongly suggest you to use PGI, also for a performance point of view.'(Info by Filippo Spiga, Sept. 2012)
For Cray XT machines, use ./configure ARCH=crayxt4 or elseconfigure will not recognize the Cray-specific software environment.
Older Cray machines: T3D, T3E, X1, are no longer supported.
2.7.4 IBM AIX
As of v.6.0 IBM machines with AIX are no longer supported.
2.7.5 IBM BlueGene
The current configure is tested and works on the machines at CINECAand at Jülich. For other sites, you may need something likewhere the various *_LIBS and *_DIR 'suggest' where the various librariesare located.
2.7.6 Linux PC
Both AMD and Intel CPUs, 32-bit and 64-bit, are supported and work,either in 32-bit emulation and in 64-bit mode. 64-bit executablescan address a much larger memory space than 32-bit executable, butthere is no gain in speed.Beware: the default integer type for 64-bit machine is typically32-bit long. You should be able to use 64-bit integers as well,but it is not guaranteed to work and will not giveany advantage anyway.
Currently, configure supports Intel (ifort), NAG (nagfor), PGI (pgf90)and gfortran compilers. Support for other compilers: Pathscale(pathf95), Sun Studio (sunf95), AMD Open64 (openf95), added in the past,is still there, but it is likely obsolete.Both Intel MKL and AMD acml mathematical libraries are supported, theformer much better than the latter.
It is usually convenient to create semi-statically linked executables (with onlylibc, libm, libpthread dynamically linked). If you want to produce a binarythat runs on different machines, compile it on the oldest machine you have(i.e. the one with the oldest version of the operating system). How to edit a photo on photoshop cs5.
2.7.6.1 Linux PCs with gfortran
You need at least gfortran v.4.4 or later to properly compile QUANTUM ESPRESSO.
'There is a known incompatibility problem between the callingconvention for Fortran functions that return complex values: there is theconvention used byg77/f2c, where in practice the compiler converts such functions to subroutineswith a further parameter for the return value; gfortran instead produces anormal function returning a complex value.If your system libraries were compiled using g77 (which may happen forsystem-provided libraries in not-too-recent Linux distributions),and you instead use gfortran to compile QUANTUM ESPRESSO, your codemay crash or produce random results. This typically happensduring calls to zdotc, which is one the most commonly usedcomplex-returning functions of BLAS+LAPACK.
For further details see for instance this link:
http://www.macresearch.org/lapackblas-fortran-106#comment-17071
or read the man page of gfortran under the flag -ff2c.
http://www.macresearch.org/lapackblas-fortran-106#comment-17071
or read the man page of gfortran under the flag -ff2c.
If your code crashes during a call to zdotc,try to recompile QUANTUM ESPRESSO using the internal BLAS and LAPACKroutines (using the -with-internal-blas and-with-internal-lapack parameters of the configure script)to see if the problem disappears; or, add the -ff2c flag'(info by Giovanni Pizzi, Jan. 2013).
Note that a similar problem with complex functions exists with MKL librariesas well: if you compile with gfortran, link -lmkl_gf_lp64,not -lmkl_intel_lp64, and the like for other architectures.Since v.5.1, you may use the following workaround:add preprocessing option -Dzdotc=zdotc_wrapper to DFLAGS.
2.7.6.2 Linux PCs with g95
Since v.6.1, g95 is no longer supported.
2.7.6.3 Linux PCs with Pathscale compiler
Version 3.1 and version 4 (open source!) of the Pathscale EKO compilerwork (info by Cezary Sliwa, April 2011, and Carlo Nervi, June 2011).In case of mysterious errors while compiling iotk,remove all lines like:from all iotk source files.
2.7.6.4 Linux PCs with Sun Studio compiler
``The Sun Studio compiler, sunf95, is free (web site:http://developers.sun.com/sunstudio/ and comeswith a set of algebra libraries that can be used in place of the slowbuilt-in libraries. It also supports OpenMP, which g95 does not. On theother hand, it is a pain to compile MPI with it. Furthermore the mostrecent version has a terrible bug that totally miscompiles the iotkinput/output library (you'll have to compile it with reduced optimization).'(info by Lorenzo Paulatto, March 2010).
2.7.6.5 Linux PCs with AMD Open64 suite
The AMD Open64 compiler suite, openf95 (web site:http://developer.amd.com/cpu/open64/pages/default.aspx)can be freely downloaded from the AMD site.It is recognized by configure but little tested. It sort of worksbut it fails to pass several tests (info by Paolo Giannozzi, March 2010).'I have configured for Pathscale, then switched to the Open64 compiler byediting make.inc. 'make pw' succeeded and pw.x did process my file, but with'make all' I get an internal compiler error [in CPV/wf.f90]' (info by CezarySliwa, April 2011).
2.7.6.6 Linux PCs with Intel compiler (ifort)
The Intel compiler, ifort, is available for free for personalusage (http://software.intel.com/). It produces fast executables,at least on Intel CPUs, but not all versions work as expected (see below).In case of trouble, update your version with the most recent patches,available via Intel Premier support (registration free of charge for Linux):http://software.intel.com/en-us/articles/intel-software-developer-support.Since each major release of ifortdiffers a lot from the previous one, compiled objects from differentreleases may be incompatible and should not be mixed.
If configure doesn't find the compiler, or if you getError loading shared libraries at run time, you may haveforgotten to execute the script thatsets up the correct PATH and library path. Unless your system manager hasdone this for you, you should execute the appropriate script - located inthe directory containing the compiler executable - in yourinitialization files. Consult the documentation provided by Intel.
The warning: feupdateenv is not implemented and will always fail,can be safely ignored. Warnings on 'bad preprocessing option' when compilingiotk and complains about ``recommanded formats' may also be ignored.
The following compiler releases are known to give segmentation faultsin at least some cases of compilation of QUANTUM ESPRESSO v.6.0:
12.0.0.084 Build 20101006(Filippo Spiga, Aug. 2016)
12.0.1.107 Build 20101116
12.0.2.137 Build 20110112
12.0.4.191 Build 20110427
12.0.5.220 Build 20110719
16.0.1.150 Build 20151021
ifort v.12: release 12.0.0 miscompiles iotk, leading tomysterious errors when reading data files. Workaround: increasethe parameter BLOCKSIZE to e.g. 131072*1024 when opening files iniotk/src/iotk_files.f90 (info by Lorenzo Paulatto,Nov. 2010).
ifort v.11 How to compress a video using handbrake. : Segmentation faults were reported for the combinationifort 11.0.081, MKL 10.1.1.019, OpenMP 1.3.3. The problem disappearedwith ifort 11.1.056 and MKL 10.2.2.025 (Carlo Nervi, Oct. 2009).
2.7.6.7 Linux PCs with MKL libraries
On Intel CPUs it is very convenient to use Intel MKL libraries.Recent versions also contain optimized FFT routines and a FFTWinterface. MKL libraries can be used also with non-Intel compilers.They work also for AMD CPU, selecting the appropriate machine-optimizedlibraries, but with reduced performances.configure should recognize properly installed MKL libraries.By default the non-threaded version of MKL is linked, unless optionconfigure -with-openmp is specified. In case of trouble,refer to the following web page to find the correct way to link MKL:
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/.
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/.
For parallel (MPI) execution on multiprocessor (SMP) machines, set theenvironment variable OMP_NUM_THREADS to 1 unless you know what youare doing. See Sec.3 for more info on thisand on the difference between MPI and OpenMP parallelization.
If you get a mysterious 'too many communicators' error and a subsequent crash: there is a bug in Intel MPI and MKL 2016 update 3.See this thread and the links quoted therein:
http://www.mail-archive.com/[email protected]/msg29684.html
.2.7.6.8 Linux PCs with ACML libraries
For AMD CPUs, especially recent ones, you may find convenient tolink AMD acml libraries (can be freely downloaded from AMD web site).configure should recognize properly installed acml libraries,together with the compilers most frequently used on AMD systems:pgf90, pathscale, openf95, sunf95.
2.7.7 Linux PC clusters with MPI
PC clusters running some version of MPI are a very popularcomputational platform nowadays. QUANTUM ESPRESSO is known to workwith at least two of the major MPI implementations (MPICH, LAM-MPI),plus with the newer MPICH2 and OpenMPI implementation.configure should automatically recognize a properly installedparallel environment and prepare for parallel compilation.Unfortunately this not always happens. In fact:- configure tries to locate a parallel compiler in a logical place with a logical name, but if it has a strange names or it is located in a strange location, you will have to instruct configure to find it. Note that in many PC clusters (Beowulf), there is no parallel Fortran compiler in default installations: you have to configure an appropriate script, such as mpif90.
- configure tries to locate libraries (both mathematical and parallel libraries) in the usual places with usual names, but if they have strange names or strange locations, you will have to rename/move them, or to instruct configure to find them. If MPI libraries are not found, parallel compilation is disabled.
- configure tests that the compiler and the libraries are compatible (i.e. the compiler may link the libraries without conflicts and without missing symbols). If they aren't and the compilation fails, configure will revert to serial compilation.
Apart from such problems, QUANTUM ESPRESSO compiles and works on all non-buggy, properlyconfigured hardware and software combinations. In some cases you may have torecompile MPI libraries: not all MPI installations contain support forthe Fortran compiler of your choice (or for any Fortran compilerat all!).
If QUANTUM ESPRESSO does not work for some reason on a PC cluster,try first if it works in serial execution. A frequent problem with parallelexecution is that QUANTUM ESPRESSO does not read from standard input,due to the configuration of MPI libraries: see Sec.3.4.If you are dissatisfied with the performances in parallel execution,see Sec.3 and in particular Sec.3.4.
2.7.8 Mac OS
Mac OS-X machines (10.4 and later) with Intel CPUs are supportedby configure, both with gfortran and with the Intel compiler ifortand MKL libraries.Parallel compilation with OpenMPI also works.
Gfortran information and binaries for Mac OS-X here:http://hpc.sourceforge.net/ andhttps://wiki.helsinki.fi/display/HUGG/Installing+the+GNU+compilers+on+Mac+OS+X.
Mysterious crashes, occurring when zdotc is called, are dueto the same incompatibility of complex functions with some optimizedBLAS as reported in the 'Linux PCs with gfortran' paragraph. Workaround:add preprocessing option -Dzdotc=zdotc_wrapper to DFLAGS.
2.7.8.1 Detailed installation instructions for Mac OS X 10.6
(Instructions for 10.6.3 by Osman Baris Malcioglu, tested as of May 2010)Summary for the hasty:
- GNU fortran:Install macports compilers,Install MPI environment,Configure QUANTUM ESPRESSO using
- Intel compiler:Use Version > 11.1.088
,Use 32 bit compilers,Install MPI environment,install macports provided cpp (optional),Configure QUANTUM ESPRESSO using
2.7.8.2 Compilation with GNU compilers
.The following instructions use macports version of gnu compilers due to someissues in mixing gnu supplied fortran compilers with apple modified gnu compilercollection. For more information regarding macports please refer to:http://www.macports.org/First install necessary compilers from macportsThe apple supplied MPI environment has to be overridden since there isa new set of compilers now (and Apple provided mpif90 is just an emptyplaceholder since Apple does not provide fortran compilers). I have usedOpenMPI for this case. Recommended minimum configuration line is:of course, installation directory should be set accordingly if a multiplecompiler environment is desired. The default installation directory ofOpenMPI overwrites apple supplied MPI permanently!
Next step is QUANTUM ESPRESSO itself. Sadly, the Apple supplied optimized BLAS/LAPACKlibraries tend to misbehave under different tests, and it is much safer touse internal libraries. The minimum recommended configurationline is (presuming the environment is set correctly):
Next step is QUANTUM ESPRESSO itself. Sadly, the Apple supplied optimized BLAS/LAPACKlibraries tend to misbehave under different tests, and it is much safer touse internal libraries. The minimum recommended configurationline is (presuming the environment is set correctly):
2.7.8.3 Compilation with Intel compilers
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.Newer versions of Intel compiler (>11.1.067) support Mac OS X 10.6, and furthermore they arebundled with intel MKL. 32 bit binaries obtained using 11.1.088 are tested and no problemshave been encountered so far. Sadly, as of 11.1.088 the 64 bit binary misbehaveunder some tests. Any attempt to compile 64 bit binary using v.< 11.1.088 will result invery strange compilation errors.Like the previous section, I would recommend installing macports compiler suite.First, make sure that you are using the 32 bit version of the compilers,i.e.will set the environment for 32 bit compilation in my case. How to install blizzard games.
Then, the MPI environment has to be set up for Intel compilers similar to previoussection.
The recommended configuration line for QUANTUM ESPRESSO is:MKL libraries will be detected automatically if they are in their default locations.Otherwise, mklvars32 has to be sourced before the configuration script.
Security issues:MacOs 10.6 comes with a disabled firewall. Preparing a ipfw based firewall is recommended.Open source and free GUIs such as 'WaterRoof' and 'NoobProof' are available that may helpyou in the process.
Next:3 Parallelism Up:2 Installation Previous:2.6 Running tests andContents2017-03-03
The command to invoke the compiler is ifort.
Requirements Before Using the Command Line
![Ifort Ifort](https://www.macinchem.org/reviews/fortran/fortran_files/fortranjupyter.png.jpeg)
On Linux* and Mac OS* systems, you need to set some environment variables to specify locations for the various components prior to using the command line. The Intel Fortran Compiler installation includes a .bat file that you can run to set environment variables. For more information, see Using the ifortvars File to Specify Location of Components.
On Windows* systems, you typically do not need to set any environment variables prior to using the command line. Each of the Intel® Fortran Compiler variations has its own Intel Compiler command-line window, available from the Intel Fortran program folder. This window has the appropriate environment variables already set for the command-line environment.
Using the ifort Command from the Command Line
Use the ifort command either on a command line or in a makefile to invoke the Intel Fortran compiler. The syntax is:
ifort [options] input_file(s)
For a complete listing of compiler options, see the Compiler Options reference.
You can specify more than one input_file, using a space as a delimiter. See Understanding Input File Extensions.
For more information on ifort syntax, see Syntax for the ifort Command.
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Note
For Windows and Mac OS* systems, you can also use the compiler from within the integrated development environment.
You can use the command-line window to invoke the Intel Fortran Compiler in a number of ways, detailed below.
Using makefiles from the Command Line
Use makefiles to specify a number of files with various paths and to save this information for multiple compilations. For more information on using makefiles, see Using Makefiles to Compile Your Application.
Using the devenv command from the Command Line (Windows only)
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Use devenv to set various options for the integrated development environment (IDE) as well as build, clean, and debug projects from the command line. For more information on the devenv command, see the devenv description in the Microsoft* Visual Studio* documentation.
Using a .bat file from the Command Line
Use a .bat file to consistently execute the compiler with a desired set of options. This spares you retyping the command each time you need to recompile.