Update README.md

cp2k/README.md

@@ -36,9 +36,9 @@ depending on the type of simulation and the system in question.
 
 ## Mechanics of Building Benchmark
 
-GNU make and Python 2.x are required for the build process, as are a Fortran 
+GNU make and Python 3.x are required for the build process, as are a Fortran 
 2003 compiler and matching C compiler, e.g. gcc/gfortran (gcc >=4.6 works, later
-version is recommended).
+versions are recommended).
 
 CP2K can benefit from a number of external libraries for improved performance. 
 It is advised to use vendor-optimized versions of these libraries. If these are 
@@ -48,20 +48,19 @@ these libraries.
 Overview of build process:
 
 1. Install Libint.
-2. Install Libxc.
-3. Install FFTW library (or use MKL's FFTW3 interface).
-4. Check if LAPACK, BLAS, SCALAPACK and BLACS are provided and install if not.
-5. Install optional libraries - ELPA, libxsmm, libgrid.
-6. Build CP2K and link to Libint, Libxc, FFTW, LAPACK, BLAS, SCALAPACK and BLACS, and to relevant CUDA libraries if building for GPU.
+2. Install FFTW library (or use MKL's FFTW3 interface).
+3. Check if LAPACK, BLAS, SCALAPACK and BLACS are provided and install if not.
+4. Install optional performance libraries - ELPA (CPU and GPU), libxsmm (CPU).
+5. Build CP2K and link to Libint, FFTW, LAPACK, BLAS, SCALAPACK and BLACS, and to relevant CUDA libraries if building for GPU.
 
 <!--- (CP2K is built using a Fortran 2003 compiler and matching C compiler such as gfortran/gcc (version 4.6 and above) and compiled with GNU make. CP2K makes use of a variety of different libraries. Some are essential for running in parallel and others may be used to increase the performance. The steps to build CP2K are as follows:) -->
 
 ### Download the source code
 
-     wget https://github.com/cp2k/cp2k/releases/download/v7.1.0/cp2k-7.1.tar.bz2
-     bunzip2 cp2k-7.1.tar.bz2
-     tar xvf cp2k-7.1.tar
-     cd cp2k-7.1
+     wget https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1.tar.bz2
+     bunzip2 cp2k-8.1.tar.bz2
+     tar xvf cp2k-8.1.tar
+     cd cp2k-8.1
 
 ### Install or locate libraries 
 
@@ -78,9 +77,6 @@ The following commands will uncompress and install the LIBINT library required f
 
 Note: The environment variables ``CC`` and ``CXX`` are optional and can be used to specify the C and C++ compilers to use for the build (the example above is configured to use the compiler wrappers ``cc`` and ``CC`` used on Cray systems).
 
-**LIBXC**
-
-    Libxc - v4.0.3 or later                                        	: http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
 
 **FFTW**
 
@@ -108,9 +104,8 @@ Note: The environment variables ``CC`` and ``CXX`` are optional and can be used
 
 **Optional libraries**
 
-    ELPA	                                                       	: https://elpa.mpcdf.mpg.de/elpa-tar-archive
-    libgrid	                                                    	: within CP2K distribution - cp2k/tools/autotune_grid
-    libxsmm	                                                        : https://github.com/hfp/libxsmm
+    ELPA	                                                       	: https://elpa.mpcdf.mpg.de/elpa-tar-archive (version 2020.05.001 required)
+    libxsmm	                                                        : https://github.com/hfp/libxsmm (version 1.16.1 required)
 
 ### Create the arch file
 
@@ -140,19 +135,22 @@ CP2K is primarily a Fortran code, so only the Fortran compiler needs to be MPI-e
     # Optional DFLAGS for linking performance libraries:
     
     -D__LIBXSMM \
-    -D__ELPA=201911 \
-    -D__HAS_LIBGRID \
-    -D__SIRIUS \
+    -D__ELPA=202005 \
     -D__MKL 		                                      	: if relying on MKL for ScaLAPACK and/or an FFTW interface
     
 
 **Specification of compiler flags ``FCFLAGS`` (for gfortran):**
 
-    FCFLAGS = $(DFLAGS) -ffree-form -fopenmp                                        : Required
-    FCFLAGS = $(DFLAGS) -ffree-form -fopenmp -O3 -ffast-math -funroll-loops         : Recommended
+    FCFLAGS = $(DFLAGS) -ffree-form -fopenmp -std=f2008                                        : Required
+    FCFLAGS = $(DFLAGS) -ffree-form -fopenmp -std=f2008 -O3 -ffast-math -funroll-loops         : Recommended
+
+**Specification of the ``CFLAGS``**
+
+    CFLAGS = $(DFLAGS) -fopenmp -std=c99                                     : Required
+    CFLAGS = $(DFLAGS) -fopenmp -std=c99 -O3 -funroll-loops                  : Recommended
 
 If you want to link any libraries containing header files you should pass the
-path to the directory containing these to FCFLAGS in the format 
+path to the directory containing these to FCFLAGS and CFLAGS in the format 
 ``-I/path_to_include_dir``
 
     -I$(path_to_libint)/include 
@@ -261,3 +259,41 @@ The run walltime is reported near the end of logfile:
 
     grep "CP2K    " logfile | awk -F ' ' '{print $7}'
     
+
+The expected energies in each case can be verified and should be
+similar to the below in each case.
+
+**A) H2O-512**
+
+    grep 'Total energy:' logfile | awk -F ' ' '{print $3}'
+    
+    -8807.9463577844
+    -8808.3828221706
+    -8808.5159163976
+    -8808.6959039118
+    -8808.8563562046
+    -8808.9223333935
+    -8808.8567123893
+    -8808.6802002026
+    -8808.4529914574
+    -8808.2521909391
+    -8808.1425217528
+
+
+**B) LiH-HFX**
+
+    grep ' OT ' logfile
+
+    1  OT CG          0.15E+00    139.386     0.0014482195     -870.3838179520
+    2  OT LS          0.30E+00     19.767     1.0000000000     -870.7951031236
+    3  OT CG          0.30E+00     20.724     0.0001614074     -870.9275954835
+    4  OT LS          0.31E+00     19.665     1.0000000000     -870.9346994255
+    5  OT CG          0.31E+00     20.641     0.0000168390     -870.9347195049
+    6  OT LS          0.29E+00     19.760     1.0000000000     -870.9347906736
+    7  OT CG          0.29E+00     21.192     0.0000009576     -870.9347911831
+
+**C) H2O-DFT-LS**
+
+    grep ENERGY logfile | awk -F ' ' '{print $9}'
+
+    -35222.0221539462