Cleanup of warning messages and version tags, update of the build configuration files.

Cleaned up to reduce warning messages from Intel ifx and gfortran 15.
Documented some spurious warnings (hi gfortran!), or warnings fixing which
would break the source code for other compilers (hi ifx!). Updated  the
compiled-in source version strings, which were accidentally left at the
previous revisions in a few cases. Added new configuration files for the
Intel ifx compiler (using the old ifort options was leading to a broken
binary). Updated the test run script (-mca mpi_show_mca_params all was
causing a segfault in OpenMPI4).

Author: Serguei Patchkovskii

Makefile

@@ -28,8 +28,10 @@ ACT2 = -e 's/^!\*nm/    /' # Disable MPI statements
 # include configs/zen-gfortran-13_opt.mak
 # include configs/zen-gfortran-13_dbg.mak
 # include configs/zen-oneapi_opt.mak
+# include configs/zen-oneapi-ifx_opt.mak
 # include configs/zen-oneapi-i8_opt.mak
 # include configs/zen-oneapi_opt_mpi.mak
+# include configs/zen-oneapi-ifx_opt_mpi.mak
 # include configs/zen-aocc-1.1_opt.mak      # VERY SLOW CODE. DO NOT USE.
 # include configs/oink-gfortran_opt.mak
 # include configs/macos_m1-gfortran_opt.mak

accuracy.f90

@@ -55,7 +55,7 @@ module accuracy
   integer, parameter     :: clen   = 255                    ! Standard character length; enough for most
                                                             ! keywords and file names
   !
-  character(len=clen), save :: rcsid_accuracy = "$Id: accuracy.f90,v 1.46 2023/06/09 14:10:24 ps Exp $"
+  character(len=clen), save :: rcsid_accuracy = "$Id: accuracy.f90,v 1.47 2024/04/23 14:29:50 ps Exp $"
   !
   !  System kinds; should only be used where we interface to external libraries
   !

bicg_tools.f90

@@ -34,7 +34,7 @@ module bicg_tools
   public bicg_failure_count
   public rcsid_bicg_tools
   !
-  character(len=clen) :: rcsid_bicg_tools = "$Id: bicg_tools.f90,v 1.11 2021/04/26 15:44:44 ps Exp $"
+  character(len=clen) :: rcsid_bicg_tools = "$Id: bicg_tools.f90,v 1.12 2025/07/11 15:08:35 ps Exp $"
   !
   logical, save      :: bicg_failtrace     = .true. ! Produce a verbose report when solution fails; 
                                                     ! May increase the runtime if vectors are traced
@@ -196,21 +196,21 @@ end subroutine matvec
       !$omp end critical
     end if
     !
-    contains
-    subroutine ft_dump_vectors(tag,vec)
-      character(len=*), intent(in) :: tag
-      complex(rk), intent(in)      :: vec(:,:,:) ! Trace of a vector to dump
-      !
-      integer(ik) :: irest, iter
-      !
-      write (out,"(/t5,a/)") trim(tag)
-      ftdv_restarts: do irest=1,bicg_maxiter
-        ftdv_iterations: do iter=1,trace_niter(irest)
-          write (out,"(1x,i3,1x,i3,(t10,5(g14.7,1x,g14.7,2x)))") irest, iter, vec(:,iter,irest)
-        end do ftdv_iterations 
-      end do ftdv_restarts
-      write (out,"()")
-    end subroutine ft_dump_vectors
+    ! contains
+    ! subroutine ft_dump_vectors(tag,vec)
+    !   character(len=*), intent(in) :: tag
+    !   complex(rk), intent(in)      :: vec(:,:,:) ! Trace of a vector to dump
+    !   !
+    !   integer(ik) :: irest, iter
+    !   !
+    !   write (out,"(/t5,a/)") trim(tag)
+    !   ftdv_restarts: do irest=1,bicg_maxiter
+    !     ftdv_iterations: do iter=1,trace_niter(irest)
+    !       write (out,"(1x,i3,1x,i3,(t10,5(g14.7,1x,g14.7,2x)))") irest, iter, vec(:,iter,irest)
+    !     end do ftdv_iterations 
+    !   end do ftdv_restarts
+    !   write (out,"()")
+    ! end subroutine ft_dump_vectors
   end subroutine bicg_solve
   !
 end module bicg_tools

composition_analysis.f90

@@ -37,7 +37,7 @@ module composition_analysis
   public ca_maxram
   public rcsid_composition_analysis
   !
-  character(len=clen) :: rcsid_composition_analysis = "$Id: composition_analysis.f90,v 1.19 2023/06/17 13:45:36 ps Exp $"
+  character(len=clen) :: rcsid_composition_analysis = "$Id: composition_analysis.f90,v 1.20 2025/07/11 15:08:35 ps Exp $"
   !
   real(rk), save :: ca_maxram           = 0._rk       ! Maximum amount of memory which can be used during the analysis step
                                                       ! This limit does NOT include the memory needed to compute atomic 
@@ -127,7 +127,7 @@ subroutine ca_analyze(verbose,threshold,emax,wfn_l,wfn_r,tsurf)
     end if
     write (out,"(/t5,'Analyzing the final wavefunction in terms of field-free eigenstates'/)")
     !
-    call sts_atend_prepare(tsurf,wfn_l,wfn_r)
+    call sts_atend_prepare(tsurf)
     !
     ram_global = ((2._rk)*rk_bytes()/1024._rk**2) * sd_nradial*(sd_lmax+1)*(1+2*sd_nspin*(sd_mmax-sd_mmin+1))
     ram_thread = ((2._rk)*rk_bytes()/1024._rk**2) * 2*real(sd_nradial,kind=rk)**2

configs/shelob-gfortran_opt_mpi.mak

@@ -1,7 +1,7 @@
 BUILD_ID :="Optimized gfortran with OpenMPI, built on $(shell hostname) at $(shell date)"
 ACT = sed -e 's/^!\*qd/    /' # Enable quad-math statements
 ACT2 = -e 's/^!\*mp/    /' # Enable MPI statements
-F90 = /usr/lib64/mpi/gcc/openmpi3/bin/mpif90 -I. \
+F90 = /usr/lib64/mpi/gcc/openmpi4/bin/mpif90 -I. \
       -m64 -mavx -O3 -fprotect-parens -march=native -mtune=native -fopenmp \
       -ffast-math -fcx-fortran-rules -mrecip \
       -fexternal-blas -fblas-matmul-limit=50 \
@@ -10,4 +10,4 @@ F90 = /usr/lib64/mpi/gcc/openmpi3/bin/mpif90 -I. \
       -cpp -D__BUILD_ID__='$(BUILD_ID)' -ffree-line-length-none
 F90L = $(F90) 
 LAPACK = /home/ps/lib64/liblapack_gfortran.a -lopenblas_openmp # -lquadlapack_gfortran
-LIBEXTRA = -B/usr/share/libhugetlbfs -lhugetlbfs -Wl,--hugetlbfs-align -Wl,-rpath,/usr/lib64/mpi/gcc/openmpi3/lib64/
+LIBEXTRA = -B/usr/share/libhugetlbfs -lhugetlbfs -Wl,--hugetlbfs-align -Wl,-rpath,/usr/lib64/mpi/gcc/openmpi4/lib64/

configs/zen-oneapi-ifx_opt.mak

@@ -0,0 +1,17 @@
+BUILD_ID :="Optimized Intel oneAPI(ifx), built on $(shell hostname) at $(shell date)"
+ACT = sed -e 's/^!\*qd/    /' # Enable quad-math statements
+#ACT2 = -e 's/^!\*mp/    /' # Enable MPI statements
+# -axMIC-AVX512 is not supported by recent oneapi
+F90 = ifx \
+            -nogen-interfaces \
+            -qopenmp -O3 -ipo -xAVX2 -qmkl=sequential -align all -falign-functions \
+            -assume buffered_io -assume nobuffered_stdout -assume protect_parens -heap-arrays 32 \
+            -warn -debug full -debug extended -traceback -qopt-report=5 \
+            -cpp -D__BUILD_ID__='$(BUILD_ID)'
+F90L = $(F90) 
+LAPACK = # Lapack is in Intel MKL, 
+LIBEXTRA = \
+           -static-intel -qopenmp-link=static \
+           -lhugetlbfs -Wl,-z,common-page-size=2097152 -Wl,-z,max-page-size=2097152 \
+           -lpthread -lm 
+#          -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm 

configs/zen-oneapi-ifx_opt_mpi.mak

@@ -0,0 +1,18 @@
+BUILD_ID :="Optimized Intel oneAPI(ifx,MPI), built on $(shell hostname) at $(shell date)"
+ACT = sed -e 's/^!\*qd/    /' # Enable quad-math statements
+ACT2 = -e 's/^!\*mp/    /' # Enable MPI statements
+# -axMIC-AVX512 is not supported by recent oneapi
+F90 = mpiifx \
+            -nogen-interfaces \
+            -qopenmp -O3 -ipo -xAVX2 -qmkl=sequential -align all -falign-functions \
+            -assume buffered_io -assume nobuffered_stdout -assume protect_parens -heap-arrays 32 \
+            -warn -debug full -debug extended -traceback -qopt-report=5 \
+            -cpp -D__BUILD_ID__='$(BUILD_ID)'
+F90L = $(F90) 
+LAPACK = # Lapack is in Intel MKL, 
+LIBEXTRA = \
+           -static-intel -qopenmp-link=static \
+           -lhugetlbfs -Wl,-z,common-page-size=2097152 -Wl,-z,max-page-size=2097152 \
+           -lpthread -lm 
+#          -static-intel -Wl,-z,muldefs -static_mpi -qopenmp-link=static
+#          -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm 

coulomb_functions.f90

@@ -72,7 +72,7 @@ module coulomb_functions
    public coulombFG, coulombF, coulombBound
    public rcsid_coulomb_functions
    !
-   character(len=clen), save :: rcsid_coulomb_functions = "$Id: coulomb_functions.f90,v 1.15 2023/06/09 14:10:24 ps Exp $"
+   character(len=clen), save :: rcsid_coulomb_functions = "$Id: coulomb_functions.f90,v 1.16 2024/04/23 14:30:15 ps Exp $"
    !
  ! integer, parameter      :: out         = 6
  ! integer, parameter      :: ik          = selected_int_kind(15)

examples/Makefile

@@ -9,6 +9,9 @@ clean:
 single:
 	./run-all.sh single hydrogen_1S_2P0_uniform.inp
 
+mpi:
+	./run-all.sh mpi
+
 cheap:
 	./run-all.sh cheap
 

examples/run-all.sh

@@ -46,9 +46,9 @@ function run_test () {
     # Intel MPI
     # mpirun -genvall -np 2 -s all $(pwd)/../spherical_tdse.x < "${inp}" > "${out}" 2>&1
     # OpenMPI
+    #       -mca mpi_show_mca_params all  <- Using this option causes OpenMPI4 to segfault. Classy.
     # /usr/lib64/mpi/gcc/openmpi/bin/mpirun \
     #       -mca btl ^tcp \
-    #       -mca mpi_show_mca_params all \
     #       -bind-to none -np 2 $(pwd)/../spherical_tdse.x --scid-stdin "${inp}" > "${out}" 2>&1
   fi
   chk="$(echo "${inp}" | sed -e 's/\.inp/.chk/')"
@@ -77,6 +77,13 @@ if [ "$mode" == "single" ] ; then
   exit 0
 fi
 #
+if [ "$mode" == "mpi" ] ; then
+  run_test "argon_3P1m_ell_ckpt_mpi.inp"
+  run_test "argon_3P1m_ell_rstrt_mpi.inp"
+  summary "Minimal MPI tests"
+  exit 0
+fi
+#
 echo "Cheap tests (expected runtime < 1 minute each)"
 for inp in hydrogen_1S_2P0_uniform.inp hydrogen_1S_2P0_uniform_restart.inp hydrogen_1S_2P0.inp \
            hydrogen_2P0_ion.inp hydrogen_2P0_ion_restart.inp helium_GJG75.inp \