First MPI tests seem OK

config/gfortran_mpi.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : mpif90 -ffree-line-length-none -I . 
+LAPACK_LIB   :  -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 1          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -msse4.2
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast  -msse4.2
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_mpi.cfg

@@ -16,7 +16,7 @@ IRPF90_FLAGS : --ninja --align=32 -DMPI
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py

configure

@@ -66,7 +66,6 @@ d_dependency = {
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
-    "gpi2": ["g++", "make"],
     "p_graphviz": ["python"],
     "bats": []
 }
@@ -142,11 +141,6 @@ f77zmq = Info(
     description=' F77-ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
 
-gpi2 = Info( 
-    url='https://github.com/cc-hpc-itwm/GPI-2/archive/v1.3.0.tar.gz',
-    description=' GPI-2',
-    default_path=join(QP_ROOT_LIB64, "libGPI2.a") )
-
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
     description=' Python library for graphviz',
@@ -161,7 +155,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq", "bats", "gpi2"]: 
+          "zeromq", "f77zmq", "bats"]: 
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -497,6 +491,9 @@ def create_ninja_and_rc(l_installed):
         '# Choose the correct network interface',
         '# export QP_NIC=ib0',
         '# export QP_NIC=eth0',
+        '',
+        '# Choose how to start MPI processes',
+        '# export QP_MPIRUN="mpirun"',
         ''
     ]
 

ocaml/qp_run.ml

@@ -4,6 +4,7 @@ open Qputils
 (* Environment variables :
 
    QP_PREFIX=gdb   : to run gdb (or valgrind, or whatever)
+   QP_MPIRUN=mpirun: to run mpi slaves
    QP_TASK_DEBUG=1 : debug task server
 
 *)
@@ -15,7 +16,7 @@ let print_list () =
 let () = 
   Random.self_init ()
 
-let run slave exe ezfio_file =
+let run slave mpi exe ezfio_file =
 
 
   (** Check availability of the ports *)
@@ -115,13 +116,18 @@ let run slave exe ezfio_file =
     match Sys.getenv "QP_PREFIX" with
     | Some x -> x^" "
     | None -> ""
+  and mpirun = 
+    match (mpi, Sys.getenv "QP_MPIRUN") with
+    | (true, None) -> "mpirun "
+    | (true, Some x) -> x^" "
+    | _ -> ""
   and exe =
     match (List.find ~f:(fun (x,_) -> x = exe) executables) with
     | Some (_,x) -> x^" "
     | None -> assert false
   in
   let exit_code = 
-    match (Sys.command (prefix^exe^ezfio_file)) with
+    match (Sys.command (mpirun^prefix^exe^ezfio_file)) with
     | 0 -> 0
     | i -> (Printf.printf "Program exited with code %d.\n%!" i; i)
   in
@@ -141,7 +147,9 @@ let spec =
   let open Command.Spec in
   empty
   +> flag "slave" no_arg
-     ~doc:(" Needed for slave tasks")
+     ~doc:(" Required for slave tasks")
+  +> flag "mpi" no_arg
+     ~doc:(" Required for MPI slaves")
   +> anon ("executable" %: string)
   +> anon ("ezfio_file" %: string)
 ;;
@@ -159,8 +167,8 @@ Executes a Quantum Package binary file among these:\n\n"
     )
   )
   spec
-  (fun slave exe ezfio_file () ->
+  (fun slave mpi exe ezfio_file () ->
-    run slave exe ezfio_file
+    run slave mpi exe ezfio_file
   )
   |> Command.run   ~version: Git.sha1   ~build_info: Git.message
 

plugins/MPI/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/MPI/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Utils

plugins/MPI/README.rst

@@ -0,0 +1,12 @@
+===
+MPI
+===
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/MPI/mpi.irp.f

@@ -0,0 +1,60 @@
+BEGIN_PROVIDER [ logical, mpi_initialized ]
+ implicit none
+ BEGIN_DOC
+ ! Always true. Initialized MPI
+ END_DOC
+ IRP_IF MPI
+  include 'mpif.h'
+  integer                        :: ierr
+  call mpi_init(ierr)
+  if (ierr /= 0) then
+    print *,  'ierr = ', ierr
+    stop 'Unable to initialize MPI'
+  endif
+ IRP_ENDIF
+ mpi_initialized = .True.
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ integer, mpi_rank ]
+&BEGIN_PROVIDER [ integer, mpi_size ]
+ implicit none
+ BEGIN_DOC
+ ! Rank of MPI process and number of MPI processes
+ END_DOC
+ IRP_IF MPI
+  include 'mpif.h'
+  PROVIDE mpi_initialized
+  integer                        :: ierr
+
+  call MPI_COMM_RANK (MPI_COMM_WORLD, mpi_rank, ierr)
+  if (ierr /= 0) then
+    print *,  'ierr = ', ierr
+    stop 'Unable to get MPI rank'
+  endif
+
+  call MPI_COMM_SIZE (MPI_COMM_WORLD, mpi_size, ierr)
+  if (ierr /= 0) then
+    print *,  'ierr = ', ierr
+    stop 'Unable to get MPI size'
+  endif
+
+ IRP_ELSE
+  mpi_rank = 0
+  mpi_size = 1
+ IRP_ENDIF
+ ASSERT (mpi_rank >= 0)
+ ASSERT (mpi_rank < mpi_size)
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ logical, mpi_master ]
+ implicit none
+ BEGIN_DOC
+ ! If true, rank is zero
+ END_DOC
+ mpi_master = (mpi_rank == 0)
+
+END_PROVIDER
+

plugins/MPI/mpi_test.irp.f

@@ -0,0 +1,12 @@
+program MPI
+  implicit none
+  BEGIN_DOC
+! MPI test program
+  END_DOC
+  print *,  'hello world'
+  print *,  'rank, size, master = ', mpi_rank, mpi_size, mpi_master
+
+  integer :: ierr
+  call MPI_FINALIZE(ierr)
+  print *,  ierr
+end

src/Utils/LinearAlgebra.irp.f

@@ -280,7 +280,7 @@ subroutine get_inverse(A,LDA,m,C,LDC)
   integer                        :: info,lwork
   integer, allocatable           :: ipiv(:)
   double precision,allocatable   :: work(:)
-  allocate (ipiv(ao_num), work(ao_num*ao_num))
+  allocate (ipiv(m), work(m*m))
   lwork = size(work)
   C(1:m,1:m) = A(1:m,1:m)
   call dgetrf(m,m,C,size(C,1),ipiv,info)