Dear all,

I’m posting the following rather introductory, not professional-level
tutorial for Installing QE-GPU binaries In recent ubuntu systems using
Nvidia Cuda, Intel MKL, Intel MPI software and NVIDIA GPU kepler-model
cards hardware, since i think this might be useful for any of you fellow
scientists struggling to get working their quantum espresso GPU-enabled
installations.

I, by no means, do pretend to offer an in-depth description of every and
all given steps, since i’m no a technology expert; in fact, much of this
are referred to mail discussions, Urls and documentation readings found out
inside the same used installation packages.

*The only purpose of this post* is to give some useful advice and, mainly,
to unify and share to whom may be interested all the available information
I’ve found in order to get, to the present extent of my technology skills,
a more-or-less complete and comprehensive tutorial containing all what it’s
needed to get success about QE-GPU installation and usage.

A big *thank you* to the following scholars for all of your highly valuable
advice and key assistance to get this done:


*Ari Paavo Seitsonen*
*Claudio Quarti*
and all of you
*PW_FORUM FELLOWS*


All trademarks, copyrights and author ownerships over texts, codes and
original information links *are respected and are the exclusive property of
their rightfully legitimate owners*.

I apologize for any typos or vocabulary/redaction errors; I’m not a native
english speaker.


All said above, in the attached file I share what I did to get a flawless
compilation.

*Best regards, *

Josué Clavijo, Dr. Sc. in Chemistry
Assistant Professor
Universidad Nacional de Colombia
Science College
Chemistry Department
I’m posting the following rather introductory, not professional-level tutorial 
for Installing QE-GPU binaries In ubuntu systems using Nvidia Cuda, Intel MKL, 
Intel MPI software and NVIDIA cards hardware since i think this would be useful 
for any of you fellow scientists struggling to get working their quantum 
espresso GPU-enabled installations.

I, by no means, do pretend to offer an in-depth description of every and all 
given steps, since i’m no a technology expert; in fact, much of this are 
referred to Urls and documentation found out inside the same used installation 
packages.

The only purpose of this post is to give some useful advice and, mainly, to 
unite all the available information I’ve found in order to get, to the present 
extent of my technology skills, a more-or-less complete and comprehensive 
tutorial containing all what it’s needed to get success about QE-GPU 
installation and usage.

A BIG THANK YOU to the following scholars for all you you advice and key 
assistance to get this done:

PW_FORUM FELLOWS
Ari Paavo Seitsonen
Claudio Quarti

All trademarks, copyrights, author ownerships over texts, codes and original 
information links are respected and are the exclusive property of their 
rightfully legitimate owners.

I apologize for any typos/missing vocabulary/redaction errors; I’m not a native 
english speaker. 


ALL SAID ABOVE , HERE’S WHAT I DID TO GET A FLAWLESS COMPILATION FOR QE-GPU 
BINARIES


BASIC HARDWARE/SOFTWARE SYSTEM SETUP EXAMPLE:

-> UBUNTU MATE 16.04 LTS (MANY People posting in the Web recommends MATE or 
another Ubuntu “Flavor” instead original ubuntu distribution, due to the Unity 
graphic desktop interface suffers of crash issues using Nvidia Cards very often)

(NOTE: Why using a graphic interface? Mainly due to get able to use PW-Gui for 
QE binary executables, Virtual NanoLab Interface, XCrysden and another 
auxiliary and useful crystallography tools such as Vesta, and also to be able 
to use remote manager solutions such as Teamviewer.)

-> GPU Card 1: NVIDIA QUADRO K620
-> GPU Card 2: NVIDIA TESLA K20C
-> CUDA 7.5
-> NVIDIA DRIVER 364
-> QUANTUM ESPRESSO 5.4.0
-> QE-GPU 5.4.0


TESTED pw-gpu.x and ph-gpu.x performance using Barium Titanate and Methyl 
Ammonium Lead Iodide perovskite unit cells (from *.cif crystallographic files, 
exported to QE format using the free Virtual Nanolab GUI and edited with the 
right path for PPs’ and outdir folders, and some chosen prefix .) - not so very 
extensive benchmarks, only proof-of-working tests -:

pw-gpu.x works in SCF with full-relativistic PPs and non collinear spin-orbit 
settings, Relax and VC-Relax modes including force and stress minimization in 
vc-relax and relax modes. The nscf mode was not tested, but I see no reason 
this mode would crash)

ph-gpu.x calculates Raman and IR spectra using a fully relaxed cell in 
gamma-only mode, following tutorial examples in the quantum espresso packages;

Various automatic k-points grids and e_cutoffs used. Also, the ./pw_cutoff.sh 
tests for optimal e_cutoff for PPS used also works: directions posted in 
http://larrucea.eu/checking-optimum-cutoff-qe/ .

Finally, the nvidia-smi test shows the usage of the Tesla GPU for calculations.


I’m open to every comments, suggestions and corrections and they all are 
already welcome. 


***********************************************************************************************************************************************************



*********  ---- MAJOR TUTORIAL UPDATE :  AUG 24th, 2016 ---- **********

############ PRELIMINARY REMARKS: #################

1 - IF YOU’RE BEHIND A PROXY, after a fresh ubuntu installation, do this to get 
internet connection (for apt-get), setting the following apt config via 
terminal:

$ sudo pluma /etc/apt/apt.conf

Paste into that file, and save-and-close after:

Acquire::http::proxy "http://username:password@proxy-name:8080/";;
Acquire::https::proxy "http://username:password@proxy-name:8080/";;

2 - Setup Internet browser proxy config, to download QE and QE-GPU packages:

Set automatic proxy settings with something like the URL: 
http://proxy-name:8080/proxy.pac (consult your web proxy administrator, if 
needed)

3 -  Install COMPILERS AND Libraries

GCC
G++
GFORTRAN
Intel MKL 
Intel MPI 

-> FFTW’s are read from MKL libraries.

OPEN MPI (Follow instructions in the *.tar.gz package downloaded from 
https://www.open-mpi.org) (It’s entirely OPTIONAL if you’re gonna use INTEL MPI)

############ END OF PRELIMINARY REMARKS: #################


############ INSTALLING NVIDIA DRIVER AND CUDA 7.5 SECTION: #################

LATEST WORKING CONFIGURATION FOR FUTURE QE-GPU  ./configure step:

INSTALL THE NVIDIA DRIVER 364 
(As stated at 
http://askubuntu.com/questions/760934/graphics-issues-after-installing-ubuntu-16-04-with-nvidia-graphics)

You need the PPA APT link for Nvidia-364 driver. First,  include the 
graphics-drivers debian repositories in Ubuntu software origins. Go to 

https://launchpad.net/~graphics-drivers/+archive/ubuntu/ppa


And copy the PPA link according to your ubuntu distribution. 

Adde this link in software origins repositories listing, either by terminal , 
running

$ sudo add-apt-repository ppa:graphics-drivers/ppa and then sudo apt-get update

or by the same software origins tab via the software updates window.


Then install the driver typing in terminal

$ sudo apt-get install nvidia-364

or by choosing the Nvidia-364 driver in additional drivers tab in the the 
software updates window.

It may happen that, when using a former Nvidia driver, you already are 
experiencing too many graphic glitches, freezing, blinking, or even you are not 
able to log in anymore. To fix this, follow the directions below:

    Log into your account in the TTY.
        Run $ sudo apt-get purge nvidia-*
        Run $ sudo add-apt-repository ppa:graphics-drivers/ppa and then sudo 
apt-get update.
        Run $ sudo apt-get install nvidia-364.
        Reboot and your graphics issue should be fixed.
    
    If you are unable to enter a TTY (just a black screen and a blinking 
cursor):
        Reboot into GRUB.
        Highlight the Ubuntu option and press e.
        Add nouveau.modeset=0 to the end of the line beginning with the word 
“linux”.
        Press F10 to boot.
        Follow the instructions above to install the install nvidia-364 driver.

INSTALL CUDA-7.5:

Type the code given below, as suggested in 
https://www.pugetsystems.com/labs/hpc/NVIDIA-CUDA-with-Ubuntu-16-04-beta-on-a-laptop-if-you-just-cannot-wait-775/
 :

sudo apt-get install ca-certificates-java default-jre default-jre-headless 
fonts-dejavu-extra freeglut3 freeglut3-dev java-common libatk-wrapper-java 
libatk-wrapper-java-jni  libdrm-dev libgl1-mesa-dev libglu1-mesa-dev 
libgnomevfs2-0 libgnomevfs2-common libice-dev libpthread-stubs0-dev libsctp1 
libsm-dev libx11-dev libx11-doc libx11-xcb-dev libxau-dev libxcb-dri2-0-dev 
libxcb-dri3-dev libxcb-glx0-dev libxcb-present-dev libxcb-randr0-dev 
libxcb-render0-dev libxcb-shape0-dev libxcb-sync-dev libxcb-xfixes0-dev 
libxcb1-dev libxdamage-dev libxdmcp-dev libxext-dev libxfixes-dev libxi-dev 
libxmu-dev libxmu-headers libxshmfence-dev libxt-dev libxxf86vm-dev 
lksctp-tools mesa-common-dev x11proto-core-dev x11proto-damage-de 
x11proto-dri2-dev x11proto-fixes-dev x11proto-gl-dev x11proto-input-dev 
x11proto-kb-dev x11proto-xext-dev x11proto-xf86vidmode-dev xorg-sgml-doctools 
xtrans-dev libgles2-mesa-dev nvidia-modprobe build-essential

(FORM THE LINK: You can "sudo apt-get install" the above list and that should 
get most or all of the dependencies. There is a possibility that there will 
still be missing debs. For example I added the last three entries to the list 
when I discovered that they were missing on my new 16.04 install after the 
others were installed. That's is probably because they were already installed 
on the 15.04 system it ran "apt-get -s install cuda" on i.e. they didn't come 
up as needed dependencies because they were already installed.)

        USING CUDA runtime Installer (That’s better than the *.deb file option, 
since you are able to NOT install the packed NVIDIA driver (That WUold 
overwrite the 364 driver) and just install the Cuda Toolkit and Samples.

Download the CUDA .run file from the NVIDIA download site.  I used this, 
http://developer.download.nvidia.com/compute/cuda/7.5/Prod/local_installers/cuda_7.5.18_linux.run

$ chmod 755 cuda_7.5.18_linux.run

$ sudo ./cuda_7.5.18_linux.run --override

NOTICE: The "--override" is needed so you don't get the fatal error saying: 
Toolkit:  Installation Failed. Using unsupported Compiler,  that prompts the 
installer when finds that GCC is a >4.9 version, and coda seems to be 
incompatible with that.

Be sure to NOT install the NVIDIA driver that is in the .run file since you 
already have a more up to date version installed, as said before.

YOU SHOULD GET FINALLY:

Driver:   Not Selected
Toolkit:  Installed in /usr/local/cuda-7.5
Samples:  Installed in /usr/local/cuda-7.5

3 - To check if CUDA are working and calling to the Tesla card properly, open a 
terminal window and go to /deviceQuery folder:

                $ cd 
/home/quantum/NVIDIA_CUDA-7.5_Samples/1_Utilities/deviceQuery

        # AND compile deviceQuery executable:

                $ make 

        # Then type

                $ ./deviceQuery


        # If CUDA was properly installed and Tesla card are recognized, you 
should get something like:


$ ./deviceQuery Starting...

 CUDA Device Query (Runtime API) version (CUDART static linking)

Detected 2 CUDA Capable device(s)

Device 0: "Tesla K20c"
  CUDA Driver Version / Runtime Version          6.0 / 6.0
  CUDA Capability Major/Minor version number:    3.5
  Total amount of global memory:                 4800 MBytes (5032706048 bytes)
  (13) Multiprocessors, (192) CUDA Cores/MP:     2496 CUDA Cores
  GPU Clock rate:                                706 MHz (0.71 GHz)
  Memory Clock rate:                             2600 Mhz
  Memory Bus Width:                              320-bit
  L2 Cache Size:                                 1310720 bytes
  Maximum Texture Dimension Size (x,y,z)         1D=(65536), 2D=(65536, 65536), 
3D=(4096, 4096, 4096)
  Maximum Layered 1D Texture Size, (num) layers  1D=(16384), 2048 layers
  Maximum Layered 2D Texture Size, (num) layers  2D=(16384, 16384), 2048 layers
  Total amount of constant memory:               65536 bytes
  Total amount of shared memory per block:       49152 bytes
  Total number of registers available per block: 65536
  Warp size:                                     32
  Maximum number of threads per multiprocessor:  2048
  Maximum number of threads per block:           1024
  Max dimension size of a thread block (x,y,z): (1024, 1024, 64)
  Max dimension size of a grid size    (x,y,z): (2147483647, 65535, 65535)
  Maximum memory pitch:                          2147483647 bytes
  Texture alignment:                             512 bytes
  Concurrent copy and kernel execution:          Yes with 2 copy engine(s)
  Run time limit on kernels:                     No
  Integrated GPU sharing Host Memory:            No
  Support host page-locked memory mapping:       Yes
  Alignment requirement for Surfaces:            Yes
  Device has ECC support:                        Enabled
  Device supports Unified Addressing (UVA):      Yes
  Device PCI Bus ID / PCI location ID:           4 / 0
  Compute Mode:
     < Default (multiple host threads can use ::cudaSetDevice() with device 
simultaneously) >

Device 1: "Quadro K620"
  CUDA Driver Version / Runtime Version          6.0 / 6.0
  CUDA Capability Major/Minor version number:    5.0
  Total amount of global memory:                 2048 MBytes (2147155968 bytes)
  ( 3) Multiprocessors, (128) CUDA Cores/MP:     384 CUDA Cores
  GPU Clock rate:                                1124 MHz (1.12 GHz)
  Memory Clock rate:                             900 Mhz
  Memory Bus Width:                              128-bit
  L2 Cache Size:                                 2097152 bytes
  Maximum Texture Dimension Size (x,y,z)         1D=(65536), 2D=(65536, 65536), 
3D=(4096, 4096, 4096)
  Maximum Layered 1D Texture Size, (num) layers  1D=(16384), 2048 layers
  Maximum Layered 2D Texture Size, (num) layers  2D=(16384, 16384), 2048 layers
  Total amount of constant memory:               65536 bytes
  Total amount of shared memory per block:       49152 bytes
  Total number of registers available per block: 65536
  Warp size:                                     32
  Maximum number of threads per multiprocessor:  2048
  Maximum number of threads per block:           1024
  Max dimension size of a thread block (x,y,z): (1024, 1024, 64)
  Max dimension size of a grid size    (x,y,z): (2147483647, 65535, 65535)
  Maximum memory pitch:                          2147483647 bytes
  Texture alignment:                             512 bytes
  Concurrent copy and kernel execution:          Yes with 1 copy engine(s)
  Run time limit on kernels:                     Yes
  Integrated GPU sharing Host Memory:            No
  Support host page-locked memory mapping:       Yes
  Alignment requirement for Surfaces:            Yes
  Device has ECC support:                        Disabled
  Device supports Unified Addressing (UVA):      Yes
  Device PCI Bus ID / PCI location ID:           3 / 0
  Compute Mode:
     < Default (multiple host threads can use ::cudaSetDevice() with device 
simultaneously) >
> Peer access from Tesla K20c (GPU0) -> Quadro K620 (GPU1) : No
> Peer access from Quadro K620 (GPU1) -> Tesla K20c (GPU0) : No

deviceQuery, CUDA Driver = CUDART, CUDA Driver Version = 6.0, CUDA Runtime 
Version = 6.0, NumDevs = 2, Device0 = Tesla K20c, Device1 = Quadro K620
Result = PASS
-------------------------------------------------------------------------------------------------------------------------------------------------

4 - It seems not necessary to install the basic versions  fftw3, mpi (message 
passing interface standards) and MPICH libraries, however. In Software Center, 
search for each one, but install the -dev options, because quantum espresso and 
QE-GPU compilers make calls to *.dev libraries and NOT to normal libraries (e. 
g., call to libfftw3-mpi-dev and NOT to libfftw3-mpi3 !!!)

5 - The phiGEMM package comes bundled with the QE-GPU package, then IT is NOT 
necessary to download the phigemm package separately.

6 -  in ./configure, it seems that the openmp option blocks usage of lapack and 
fftw3 libraries. Need some research switching ./configure parameters and flags 
in order to get optimal configuration and best make final builds. —> ANSWER: 
USE openmp with intel MKL and MPI libraries.

        
############ END OF INSTALLING NVIDIA DRIVER AND CUDA 7.5 SECTION 
#################


POST-INSTALLATION CHECKS for CUDA and Tesla card proper operation:

( Remember that “caja” replaces nautilus and “pluma” replaces gedit IN UBUNTU 
MATE )

PLEASE take in account the following, AFTER INSTALLING CUDA-7.5

edit /usr/local/cuda/include/host_config.h and comment out line 115:
        
$ sudo pluma /usr/local/cuda/include/host_config.h
 
line: 115 comment out error
//#error -- unsupported GNU version! gcc versions later than 4.9 are not 
supported!

THAT PREVENTS FATAL ERRORS for the QE-GPU compilation steps, since Cuda 7.5 and 
 gcc > 5+ are INCOMPATIBLE. 


**** PRE-QE-GPU CONFIGURATION Requirements: **********


1. MAKE SURE YOU HAVE INSTALLED ALL THE REQUIRED LIBRARIES

2. DECLARE some Environment variables (by pasting as bottom lines in .bashrc): 
(examples given, replace with the actual paths for your system)

$ export PATH=/home/quantum/Descargas/QE-5.4/espresso-5.4.0:$PATH 
$ export PATH=/home/quantum/Descargas/QE-5.4/PWgui-5.4.0:$PATH 
$ export PHI_DGEMM_SPLIT=0.950
$ export PHI_ZGEMM_SPLIT=0.950
$ export PATH=/usr/local/cuda-7.5/bin:$PATH
$ export LD_LIBRARY_PATH=/usr/local/cuda-7.5/lib64:$LD_LIBRARY_PATH
$ source /opt/intel/bin/compilervars.sh intel64
$ export PATH=/opt/intel/bin:$PATH
$ export LD_LIBRARY_PATH=/opt/intel/lib/intel64:$LD_LIBRARY_PATH
$ export 
LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib:$PATH

3. Rebuild library configuration (examples given, replace with the actual 
paths):

        Open a nautilus (MATE: caja) windows AS ROOT (nautilus: graphical file 
explorer for debian-based linux distros with Unity desktop; Caja= Nautilus 
equivalent in MATE desktops flavor)

        Note: You may need to install gksu previously : sudo apt-get install 
gksu

                $ sudo gksu nautilus (sudo gksu caja)

        Go to the file /etc/ld.so.conf.d/x86_64-linux-gnu.conf

        put the necessary links one per line at the end of other existing lines 
(example):
                
        Multiarch support
                /lib/x86_64-linux-gnu
                /usr/lib/x86_64-linux-gnu
                /usr/local/cuda-7.5/lib64
                /opt/intel/composer_xe_2015.3.187/mkl/lib/intel64
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mkl/lib/intel64_lin
                /opt/intel/compilers_and_libraries/linux/mkl/lib/intel64_lin
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mpi/intel64/lib
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mpi/intel64/lib
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mkl/interfaces/fftw3xc
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mkl/interfaces/fftw3x_cdft
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mkl/interfaces/fftw3x_cdft/obj_intel64_lp64
                
/opt/intel/compilers_and_libraries_2016.3.223/linux/mkl/interfaces/fftw3xf

        save file and exit the nautilus window.

        Ready to Rebuild library configuration....

        In terminal:

                $ sudo ldconfig

        Check if libraries are properly installed and listed:

                $ ldconfig -p |less #Scroll lines with the mouse wheel, when 
"END" appears, press q

        MAKE SURE YOU SEE MKL, OPENMP, CUDA AND INTEL MPI libraries (libmkl…) 
and exit terminal.

**** END OF PRE-QE-GPU CONFIGURATION Requirements **********


**** AND AT LEAST, QE-GPU CONFIGURATION ****


DOWNLOAD THE QUANTUM ESPRESSO AND QE-GPU PACKAGES FROM THEIR RESPECTIVE URLs.

** NOTE: AN ERROR ABOUT TOO MANY DIRECTORY LEVELS COMPLAINS OFTEN. INSTALL 
ESPRESSO IN A ROOT DIRECTORY TO AVOID IT. (/home )  **

0.1 Unpack the espresso-5.4.0 tar.gz package in /home/your-username or just in 
/home .

0.2 Move the packages

        atomic-5.4.0.tar.gz
        GWW-5.4.0.tar.gz
        neb-5.4.0.tar.gz
        PHonon-5.4.0.tar.gz
        pwcond-5.4.0.tar.gz
        tddfpt-5.4.0.tar.gz
        xspectra-5.4.0.tar.gz

to the “Archives” Folder in the espresso root directory.

1. Copy QE-GPU in espresso directory

        Move to the espresso root directory, uncompress the archive
$ tar zxvf QE-GPU-<TAG-NAME>.tar.gz

        create a symbolic link with the name GPU
$ ln -s QE-GPU-<TAG-NAME> GPU

        Replace <TAG-GPU> with the ACTUAL TAG name/id (example: 5.4.0 )

2. Run QE-GPU configure (in terminal, from GPU dir):

        NOTICE: I did no use the —with-scalapack option because this is no a 
cluster installation.

$ cd /opt/intel/compilers_and_libraries_2016.2.181/linux/mkl/bin

$ source mklvars.sh intel64 lp64

        check that INTEL MPI is running the mpirun protocol, typing in the same 
terminal:

$ cd /opt/intel/compilers_and_libraries_2016.3.223/linux/mpi/intel64/bin

quantum@quantum-Precision-Tower-7810:/opt/intel/compilers_and_libraries_2016.3.223/linux/mpi/intel64/bin$
 source mpivars.sh release

quantum@quantum-Precision-Tower-7810:/opt/intel/compilers_and_libraries_2016.3.223/linux/mpi/intel64/bin$mpirun

        The mpirun command above gives a lot of lines that should end in 
something kinda:

Intel(R) MPI Library for Linux* OS, Version 5.1.3 Build 20160601 (build id: 
15562)
Copyright (C) 2003-2016, Intel Corporation. All rights reserved.


        NOW GO BACK TO THE GPU FOLDER INSIDE espresso-x.x.x folder:

$ cd /home/quantum/Descargas/QE-5.4/espresso-5.4.0/GPU

./configure --enable-parallel --enable-openmp --enable-cuda —-without-scalapack 
with-gpu-arch=sm_35 --with-cuda-dir=/usr/local/cuda-7.5/bin --without-magma 
--with-phigemm


3. The ./configure command should create new files in the espresso root folder: 

                Make.sys

                makefile.gpu

        # Since your are in terminal inside 
/home/quantum/Descargas/QE-5.4/espresso-5.4.0/GPU folder , type

                cd ..

        # To come back to cd /home/quantum/Descargas/QE-5.4/espresso-5.4.0 (in 
terminal).

4. ALERT: Before doing Make, edit the Make.sys:

        - if you are using Intel MPI, please add to DFLAGS 
"-DMPICH_SKIP_MPICXX" to make.sys DFLAGS
        ignore MPI C++ bindings.

        ADD to THE make.sys FILE THE FOLLOWING LD_LIBS flags:

        -L/usr/lib64 -lstdc++ 

        ——> THE ABOVE LINE IS CRUCIAL TO AVOID ERRORS during doing make 
compilation, errors such as

        —> ERROR: Too many symbolic link levels
        —> stdc++ errors
        —> A too buggy compilation
        —> Compilation finishes, but the pw-gpu.x or ph-gpu.x executables does 
not work properly

        ...AND DON’T FORGET to add to the NVCC line the flag -D_FORCE_INLINES 
in make.sys:

        ...
        NVCCFLAGS        = -O3 -gencode arch=compute_35,code=sm_35 
-D_FORCE_INLINES


        to make.sys for ph-gpu.x compilation!


 -> NOTICE: May be too naive or not worthy to comment about, but DO NOT attempt 
to compile ph-gpu.x BEFORE to compile pw-gpu.x. If you do so, you’ll SURELY get 
a bunch of fatal errors saying something like

        error: modules not found. 

If you do not use the all-gpu option by any reason, use THE VERY SAME logical 
compilation order

make -f Makefile.gpu pw-gpu.x
make -f Makefile.gpu ph-gpu.x
make -f Makefile.gpu neb-gpu.x (if needed)


5. FINAL: To build pw-gpu.x, ph-gpu.x and neb-gpu.x executables:

                make -f Makefile.gpu all-gpu




                                ****  sMISSION COMPLETE. ****



*** RAMAN: POST-PROCESSING THE *.DMAT FILES THAT ph.x / ph-gpu.x CREATES : *** 
(always remember to type the actual paths)

create a <custom-name>.dm.in file containing (examples given):

&input fildyn='/home/quantum/PWgui-5.4.0/dmat.Mapbi3pospress', asr='simple' /

then, in a terminal, go to dynmat.x location:

$ cd /home/quantum/Descargas/QE-5.4-NO-GPU/espresso-5.4.0/bin

and type

$ ./dynmat.x < /home/quantum/PWgui-5.4.0/mapbi3pospress.dm.in > 
/home/quantum/PWgui-5.4.0/mapbi3pospress-asr-simple.dm.out

note that in the output file, "asr-simple" points out the acoustic sum rule 
used; 
there are three basic options available:

simple
crystal
zero-dim

You should known which is best for each material you study (ask your 
tutor/supervisor).

The resulting file, as in the example, mapbi3pospress-asr-simple.dm.out, 
contains the frequencies and intensities for both IR an Raman spectra, ready to 
plot.


****  ---- END OF TUTORIAL - MAJOR UPDATE :  AUG 24TH, 2016 ---- ****


THAT’S ALL , THANKS FOR READING AND COMMENTING.


KIND REGARDS, 

Josué Clavijo
Universidad Nacional de Colombia
Science College
Chemistry Department

***********************************************************************************************************************************************************

LINKS: 

http://askubuntu.com/questions/760934/graphics-issues-after-installing-ubuntu-16-04-with-nvidia-graphics

https://blog.levilentz.com/?p=312

https://www.pugetsystems.com/labs/hpc/NVIDIA-CUDA-with-Ubuntu-16-04-beta-on-a-laptop-if-you-just-cannot-wait-775/

—> PPA APT link for the Nvidia-364 driver repository: 

https://launchpad.net/~graphics-drivers/+archive/ubuntu/ppa


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