cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-1MPI.inp

-#CPQA DEPENDS input_bulk_B88_3.inp
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME ./BASIS_OPT
-    POTENTIAL_FILE_NAME ./POTENTIAL
-    WFN_RESTART_FILE_NAME B88.wfn
-    &MGRID
-      CUTOFF 300
-      REL_CUTOFF 50
-    &END MGRID
-    &QS
-      METHOD GAPW
-      EPS_DEFAULT 1.0E-12
-      EPS_PGF_ORB 1.0E-16
-   EPS_FILTER_MATRIX 0.0e0
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-6
-      MAX_SCF 1
-      SCF_GUESS RESTART
-      &OT
-         PRECONDITIONER FULL_ALL
-      &END
-      &PRINT
-        &RESTART OFF
-        &END
-      &END
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL NONE
-      &END XC_FUNCTIONAL
-      &HF
-        &SCREENING
-          EPS_SCHWARZ 1.0E-9
-          EPS_SCHWARZ_FORCES 1.0E-9
-          SCREEN_ON_INITIAL_P T
-          SCREEN_P_FORCES T
-        &END
-        &INTERACTION_POTENTIAL
-          POTENTIAL_TYPE TRUNCATED
-          CUTOFF_RADIUS 6
-          T_C_G_DATA ./t_c_g.dat
-        &END
-        &MEMORY
-          MAX_MEMORY 96000
-          EPS_STORAGE_SCALING 0.1
-        &END
-      &END
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC  12.252 12.252 12.252
-    &END CELL
-    &COORD
-Li 0 0 0
-Li 2.042 2.042 0
-Li 2.042 0 2.042
-Li 0 2.042 2.042
-H 0 2.042 0
-H 0 0 2.042
-H 2.042 0 0
-H 2.042 2.042 2.042
-Li 0 0 4.084
-Li 2.042 2.042 4.084
-Li 2.042 0 6.126
-Li 0 2.042 6.126
-H 0 2.042 4.084
-H 0 0 6.126
-H 2.042 0 4.084
-H 2.042 2.042 6.126
-Li 0 0 8.168
-Li 2.042 2.042 8.168
-Li 2.042 0 10.21
-Li 0 2.042 10.21
-H 0 2.042 8.168
-H 0 0 10.21
-H 2.042 0 8.168
-H 2.042 2.042 10.21
-Li 0 4.084 0
-Li 2.042 6.126 0
-Li 2.042 4.084 2.042
-Li 0 6.126 2.042
-H 0 6.126 0
-H 0 4.084 2.042
-H 2.042 4.084 0
-H 2.042 6.126 2.042
-Li 0 4.084 4.084
-Li 2.042 6.126 4.084
-Li 2.042 4.084 6.126
-Li 0 6.126 6.126
-H 0 6.126 4.084
-H 0 4.084 6.126
-H 2.042 4.084 4.084
-H 2.042 6.126 6.126
-Li 0 4.084 8.168
-Li 2.042 6.126 8.168
-Li 2.042 4.084 10.21
-Li 0 6.126 10.21
-H 0 6.126 8.168
-H 0 4.084 10.21
-H 2.042 4.084 8.168
-H 2.042 6.126 10.21
-Li 0 8.168 0
-Li 2.042 10.21 0
-Li 2.042 8.168 2.042
-Li 0 10.21 2.042
-H 0 10.21 0
-H 0 8.168 2.042
-H 2.042 8.168 0
-H 2.042 10.21 2.042
-Li 0 8.168 4.084
-Li 2.042 10.21 4.084
-Li 2.042 8.168 6.126
-Li 0 10.21 6.126
-H 0 10.21 4.084
-H 0 8.168 6.126
-H 2.042 8.168 4.084
-H 2.042 10.21 6.126
-Li 0 8.168 8.168
-Li 2.042 10.21 8.168
-Li 2.042 8.168 10.21
-Li 0 10.21 10.21
-H 0 10.21 8.168
-H 0 8.168 10.21
-H 2.042 8.168 8.168
-H 2.042 10.21 10.21
-Li 4.084 0 0
-Li 6.126 2.042 0
-Li 6.126 0 2.042
-Li 4.084 2.042 2.042
-H 4.084 2.042 0
-H 4.084 0 2.042
-H 6.126 0 0
-H 6.126 2.042 2.042
-Li 4.084 0 4.084
-Li 6.126 2.042 4.084
-Li 6.126 0 6.126
-Li 4.084 2.042 6.126
-H 4.084 2.042 4.084
-H 4.084 0 6.126
-H 6.126 0 4.084
-H 6.126 2.042 6.126
-Li 4.084 0 8.168
-Li 6.126 2.042 8.168
-Li 6.126 0 10.21
-Li 4.084 2.042 10.21
-H 4.084 2.042 8.168
-H 4.084 0 10.21
-H 6.126 0 8.168
-H 6.126 2.042 10.21
-Li 4.084 4.084 0
-Li 6.126 6.126 0
-Li 6.126 4.084 2.042
-Li 4.084 6.126 2.042
-H 4.084 6.126 0
-H 4.084 4.084 2.042
-H 6.126 4.084 0
-H 6.126 6.126 2.042
-Li 4.084 4.084 4.084
-Li 6.126 6.126 4.084
-Li 6.126 4.084 6.126
-Li 4.084 6.126 6.126
-H 4.084 6.126 4.084
-H 4.084 4.084 6.126
-H 6.126 4.084 4.084
-H 6.126 6.126 6.126
-Li 4.084 4.084 8.168
-Li 6.126 6.126 8.168
-Li 6.126 4.084 10.21
-Li 4.084 6.126 10.21
-H 4.084 6.126 8.168
-H 4.084 4.084 10.21
-H 6.126 4.084 8.168
-H 6.126 6.126 10.21
-Li 4.084 8.168 0
-Li 6.126 10.21 0
-Li 6.126 8.168 2.042
-Li 4.084 10.21 2.042
-H 4.084 10.21 0
-H 4.084 8.168 2.042
-H 6.126 8.168 0
-H 6.126 10.21 2.042
-Li 4.084 8.168 4.084
-Li 6.126 10.21 4.084
-Li 6.126 8.168 6.126
-Li 4.084 10.21 6.126
-H 4.084 10.21 4.084
-H 4.084 8.168 6.126
-H 6.126 8.168 4.084
-H 6.126 10.21 6.126
-Li 4.084 8.168 8.168
-Li 6.126 10.21 8.168
-Li 6.126 8.168 10.21
-Li 4.084 10.21 10.21
-H 4.084 10.21 8.168
-H 4.084 8.168 10.21
-H 6.126 8.168 8.168
-H 6.126 10.21 10.21
-Li 8.168 0 0
-Li 10.21 2.042 0
-Li 10.21 0 2.042
-Li 8.168 2.042 2.042
-H 8.168 2.042 0
-H 8.168 0 2.042
-H 10.21 0 0
-H 10.21 2.042 2.042
-Li 8.168 0 4.084
-Li 10.21 2.042 4.084
-Li 10.21 0 6.126
-Li 8.168 2.042 6.126
-H 8.168 2.042 4.084
-H 8.168 0 6.126
-H 10.21 0 4.084
-H 10.21 2.042 6.126
-Li 8.168 0 8.168
-Li 10.21 2.042 8.168
-Li 10.21 0 10.21
-Li 8.168 2.042 10.21
-H 8.168 2.042 8.168
-H 8.168 0 10.21
-H 10.21 0 8.168
-H 10.21 2.042 10.21
-Li 8.168 4.084 0
-Li 10.21 6.126 0
-Li 10.21 4.084 2.042
-Li 8.168 6.126 2.042
-H 8.168 6.126 0
-H 8.168 4.084 2.042
-H 10.21 4.084 0
-H 10.21 6.126 2.042
-Li 8.168 4.084 4.084
-Li 10.21 6.126 4.084
-Li 10.21 4.084 6.126
-Li 8.168 6.126 6.126
-H 8.168 6.126 4.084
-H 8.168 4.084 6.126
-H 10.21 4.084 4.084
-H 10.21 6.126 6.126
-Li 8.168 4.084 8.168
-Li 10.21 6.126 8.168
-Li 10.21 4.084 10.21
-Li 8.168 6.126 10.21
-H 8.168 6.126 8.168
-H 8.168 4.084 10.21
-H 10.21 4.084 8.168
-H 10.21 6.126 10.21
-Li 8.168 8.168 0
-Li 10.21 10.21 0
-Li 10.21 8.168 2.042
-Li 8.168 10.21 2.042
-H 8.168 10.21 0
-H 8.168 8.168 2.042
-H 10.21 8.168 0
-H 10.21 10.21 2.042
-Li 8.168 8.168 4.084
-Li 10.21 10.21 4.084
-Li 10.21 8.168 6.126
-Li 8.168 10.21 6.126
-H 8.168 10.21 4.084
-H 8.168 8.168 6.126
-H 10.21 8.168 4.084
-H 10.21 10.21 6.126
-Li 8.168 8.168 8.168
-Li 10.21 10.21 8.168
-Li 10.21 8.168 10.21
-Li 8.168 10.21 10.21
-H 8.168 10.21 8.168
-H 8.168 8.168 10.21
-H 10.21 8.168 8.168
-H 10.21 10.21 10.21
-    &END COORD
-    &KIND H
-      BASIS_SET OPT1
-      POTENTIAL ALL
-    &END KIND
-    &KIND Li
-      BASIS_SET OPT1
-      POTENTIAL ALL
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL
-&GLOBAL
-  PROJECT     LiH_bulk_3
-  PRINT_LEVEL MEDIUM
-  RUN_TYPE ENERGY
-  FLUSH_SHOULD_FLUSH
-  &TIMINGS
-    THRESHOLD 0.000000000001
-  &END
-&END GLOBAL
-&MOTION
- &MD
-   TEMPERATURE 300
-   TIMESTEP 0.5
-   STEPS    5
- &END
-&END

cp2k/Dibona/fftw.md

-```
-module load gcc/8.2.0
-./configure --prefix=/dibona_home_nfs/$USER/fftw/3.3.8 CC=gcc CFLAGS="-O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99 -funroll-loops"  
-make -j 16
-make install
-```
\ No newline at end of file

cp2k/Dibona/libint.md

-```
-module load gcc/8.2.0
-CC=gcc  
-CXX=g++
-CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=armv8.1-a -ffast-math"
-CXXFLAGS=$CFLAGS
-```
-
-Downloaded new configure.guess to allow configure to recognise ARM platform, replacing bin/configure.guess:
-
-<http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.guess;hb=HEAD>
-
-```
-./configure --prefix=/dibona_home_nfs/$USER/libs/libint/1.1.4 --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS"
-make
-make install
-```