Test new latest intel compiler on GitHub Action (#990)

fixes #976
related to #999

* test intel CI

* switch to the new default intel compilers

* fix for CC

* decrease accuracy of rc-cs2backbone regtest

* reduced precision of ves regtests

* Revert "reduced precision of ves regtests"

This reverts commit 272ff40.

* decreased accuracy of ermsd derivates

btw how are they so noisy?

* Revert "decreased accuracy of ermsd derivates"

This reverts commit 8153e68.

* reduced precision of ermsd derivatives

I am afraid that they are almost useless  now

* fix regtest comparison
with +-nan

* ifx is not found in intel CI revert to ifort

* improve nan comparison
fortran intel compiler is not yet well configured

* more ifx test

* updated intel compiler installation

* now it intel compilers should work properly

* simplified the nan comparison for the regtests

* ves regtests: reduce by one more (#995) (#997)

Co-authored-by: Omar Valsson <[email protected]>

* further reduced precision ves regtest

* more ves

* reset

* reset

* there is an issue with many xyz file in our regtests
because they do not define a box but the parser was
going on without errors.

now this is fixed but I think we could do it better

* work around for missing boxes in xyz file of
multiple regtests

* astyle

---------

Co-authored-by: Omar Valsson <[email protected]>
Co-authored-by: Giovanni Bussi <[email protected]>

.github/workflows/linuxWF.yml

@@ -26,7 +26,7 @@ jobs:
         - -debug-mpi-
 # temporarily commented out
 # see https://github.com/plumed/plumed2/issues/976
-#        - -intel-
+        - -intel-
     steps:
     - uses: actions/checkout@v4
     - uses: actions/cache@v3
@@ -113,17 +113,21 @@ jobs:
       # install INTEL at last since it modifies CC and CXX
       if: contains( matrix.variant, '-intel-' )
       run: |
-        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        #wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        #sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        #rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
         echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
         sudo apt-get update
-        sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran
+        #sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran
+        sudo apt-get install intel-basekit intel-hpckit 
         source /opt/intel/oneapi/setvars.sh
         printenv >> $GITHUB_ENV
-        echo "CXX=icpc" >> $GITHUB_ENV
-        echo "CC=icc" >> $GITHUB_ENV
-        echo "FC=ifort" >> $GITHUB_ENV
+        echo "CXX=icpx" >> $GITHUB_ENV
+        echo "CC=icx" >> $GITHUB_ENV
+        echo "FC=ifx" >> $GITHUB_ENV
     - name: Install MPI
       # install MPI at last since it modifies CC and CXX
       if: contains( matrix.variant, '-mpi-' )

regtest/basic/rt-atomic-units/config

@@ -1,3 +1,3 @@
 type=driver
 # this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A"
+arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A --box 5,5,5"

regtest/basic/rt-combine-periodic/config

@@ -1,3 +1,3 @@
 type=driver
 # this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f --box 13.86,6.4,8.8"