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Drop Support for MPI 2.0 (#2438)

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* Remove __MPI_VERSION flag

* Fix typo

* Fix compilation in serial mode and compilation of PT-Scotch

* Fix toolchain
This commit is contained in:
Frederick Stein 2022-12-08 14:20:11 +01:00 • committed by GitHub
parent 415333da51
commit fc6d0f8eb5
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GPG key ID: 4AEE18F83AFDEB23
6 changed files with 7 additions and 211 deletions
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6
INSTALL.md
View file

@ -119,9 +119,9 @@ there are several freely available alternatives:
- Recently a [ScaLAPACK installer](http://www.netlib.org/scalapack/scalapack_installer.tgz)
has been added that simplifies the installation.
CP2K assumes that the MPI library implements MPI version 3. If you have an older
version of MPI (e.g., MPI 2.0) available you must define `-D__MPI_VERSION=2` in
the arch file.
CP2K assumes that the MPI library implements MPI version 3. Older
versions of MPI (e.g., MPI 2.0) are not supported and the old flag `-D__MPI_VERSION` in
the arch file will be ignored.
### 2f. FFTW (optional, improved performance of FFTs)

4
src/cp2k_info.F
View file

@ -115,11 +115,7 @@ CONTAINS
#endif
#if defined(__parallel)
flags = TRIM(flags)//" parallel"
#if !defined(__MPI_VERSION) || (__MPI_VERSION > 2)
flags = TRIM(flags)//" mpi3"
#else
flags = TRIM(flags)//" mpi2"
#endif
#endif
#if defined(__SCALAPACK)
flags = TRIM(flags)//" scalapack"

50
src/mpiwrap/message_passing.F
View file

@ -30,10 +30,6 @@ MODULE message_passing
#include "../base/base_uses.f90"
#if defined(__parallel) && !defined(__MPI_VERSION)
#define __MPI_VERSION 3
#endif
#if defined(__parallel)
USE mpi
! subroutines: unfortunately, mpi implementations do not provide interfaces for all subroutines (problems with types and ranks explosion),
@ -81,11 +77,7 @@ MODULE message_passing
! Set max allocatable memory by MPI to 2 GiByte
INTEGER(KIND=MPI_ADDRESS_KIND), PARAMETER, PRIVATE :: mp_max_memory_size = HUGE(INT(1, KIND=int_4))
#if __MPI_VERSION > 2
INTEGER, PARAMETER, PUBLIC :: mp_max_library_version_string = MPI_MAX_LIBRARY_VERSION_STRING
#else
INTEGER, PARAMETER, PUBLIC :: mp_max_library_version_string = 1
#endif
INTEGER, PARAMETER, PUBLIC :: file_offset = MPI_OFFSET_KIND
INTEGER, PARAMETER, PUBLIC :: address_kind = MPI_ADDRESS_KIND
@ -757,11 +749,7 @@ CONTAINS
!$ END IF
!$OMP END MASTER
!$ END IF
#if __MPI_VERSION > 2
CALL mpi_comm_set_errhandler(MPI_COMM_WORLD, MPI_ERRORS_RETURN, ierr)
#else
CALL mpi_errhandler_set(MPI_COMM_WORLD, MPI_ERRORS_RETURN, ierr)
#endif
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_set_errhandler @ mp_world_init")
mp_comm = MPI_COMM_WORLD
debug_comm_count = 1
@ -1150,15 +1138,9 @@ CONTAINS
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_ibarrier(group, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibarrier @ mp_isync")
CALL add_perf(perf_id=26, count=1)
#else
MARK_USED(group)
MARK_USED(request)
CPABORT("mp_isum requires MPI-3 standard")
#endif
#else
MARK_USED(group)
request = mp_request_null
@ -2125,7 +2107,6 @@ CONTAINS
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_comm_rank(MPI_COMM_WORLD, rank, ierr)
IF (ierr /= mpi_success) CALL mp_stop(ierr, routineN)
CALL mpi_comm_split_type(MPI_COMM_WORLD, MPI_COMM_TYPE_SHARED, rank, MPI_INFO_NULL, comm, ierr)
@ -2134,9 +2115,6 @@ CONTAINS
IF (ierr /= mpi_success) CALL mp_stop(ierr, routineN)
CALL mpi_comm_free(comm, ierr)
IF (ierr /= mpi_success) CALL mp_stop(ierr, routineN)
#else
CPABORT("mp_get_node_global_rank requires MPI-3 standard")
#endif
#else
node_rank = 0
#endif
@ -3039,19 +3017,12 @@ CONTAINS
ierr = 0
msglen = SIZE(msg)
#if defined(__parallel)
#if __MPI_VERSION > 2
IF (msglen .GT. 0) THEN
CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, MPI_LOGICAL, MPI_LOR, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN)
ELSE
request = mp_request_null
END IF
#else
MARK_USED(msg)
MARK_USED(gid)
MARK_USED(request)
CPABORT("mp_isum requires MPI-3 standard")
#endif
#else
MARK_USED(msg)
MARK_USED(gid)
@ -3080,14 +3051,8 @@ CONTAINS
version = ''
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_get_library_version(version, resultlen, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_get_library_version @ "//routineN)
#else
MARK_USED(version)
MARK_USED(resultlen)
CPABORT("mp_get_library_version requires MPI-3 standard")
#endif
#else
MARK_USED(version)
resultlen = 0
@ -4112,13 +4077,8 @@ CONTAINS
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_win_flush_all(win, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_flush_all @ "//routineN)
#else
MARK_USED(win)
CPABORT("mp_win_flush_all requires MPI-3 standard")
#endif
#else
MARK_USED(win)
#endif
@ -4141,12 +4101,7 @@ CONTAINS
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_win_lock_all(MPI_MODE_NOCHECK, win, ierr)
#else
MARK_USED(win)
CPABORT("mp_win_lock_all requires MPI-3 standard")
#endif
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_lock_all @ "//routineN)
CALL add_perf(perf_id=19, count=1)
@ -4172,12 +4127,7 @@ CONTAINS
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_win_unlock_all(win, ierr)
#else
MARK_USED(win)
CPABORT("mp_win_unlock_all requires MPI-3 standard")
#endif
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_unlock_all @ "//routineN)
CALL add_perf(perf_id=19, count=1)

156
src/mpiwrap/message_passing.fypp
View file

@ -954,17 +954,9 @@
msglen = 1
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_ibcast(msg, msglen, ${mpi_type1}$, source, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibcast @ "//routineN)
CALL add_perf(perf_id=22, count=1, msg_size=msglen*${bytes1}$)
#else
MARK_USED(msg)
MARK_USED(source)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_ibcast requires MPI-3 standard")
#endif
#else
MARK_USED(msg)
MARK_USED(source)
@ -1025,16 +1017,9 @@
msglen = SIZE(msg)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_ibcast(msg, msglen, ${mpi_type1}$, source, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibcast @ "//routineN)
CALL add_perf(perf_id=22, count=1, msg_size=msglen*${bytes1}$)
#else
MARK_USED(source)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_ibcast requires MPI-3 standard")
#endif
#else
MARK_USED(source)
MARK_USED(gid)
@ -1189,7 +1174,6 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
msglen = SIZE(msg)
IF (msglen > 0) THEN
CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid, request, ierr)
@ -1198,13 +1182,6 @@
request = mp_request_null
END IF
CALL add_perf(perf_id=23, count=1, msg_size=msglen*${bytes1}$)
#else
MARK_USED(msg)
MARK_USED(msglen)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_isum requires MPI-3 standard")
#endif
#else
MARK_USED(msg)
MARK_USED(gid)
@ -1661,19 +1638,10 @@
msglen = 1
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_iscatter(msg_scatter, msglen, ${mpi_type1}$, msg, &
msglen, ${mpi_type1}$, root, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatter @ "//routineN)
CALL add_perf(perf_id=24, count=1, msg_size=1*${bytes1}$)
#else
MARK_USED(msg_scatter)
MARK_USED(msg)
MARK_USED(root)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iscatter requires MPI-3 standard")
#endif
#else
MARK_USED(root)
MARK_USED(gid)
@ -1706,19 +1674,10 @@
msglen = SIZE(msg)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_iscatter(msg_scatter, msglen, ${mpi_type1}$, msg, &
msglen, ${mpi_type1}$, root, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatter @ "//routineN)
CALL add_perf(perf_id=24, count=1, msg_size=1*${bytes1}$)
#else
MARK_USED(msg_scatter)
MARK_USED(msg)
MARK_USED(root)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iscatter requires MPI-3 standard")
#endif
#else
MARK_USED(root)
MARK_USED(gid)
@ -1751,22 +1710,10 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_iscatterv(msg_scatter, sendcounts, displs, ${mpi_type1}$, msg, &
recvcount, ${mpi_type1}$, root, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatterv @ "//routineN)
CALL add_perf(perf_id=24, count=1, msg_size=1*${bytes1}$)
#else
MARK_USED(msg_scatter)
MARK_USED(sendcounts)
MARK_USED(displs)
MARK_USED(msg)
MARK_USED(recvcount)
MARK_USED(root)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iscatterv requires MPI-3 standard")
#endif
#else
MARK_USED(sendcounts)
MARK_USED(displs)
@ -1970,7 +1917,6 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
CALL mpi_igatherv(sendbuf, sendcount, ${mpi_type1}$, &
recvbuf, recvcounts, displs, ${mpi_type1}$, &
root, comm, request, ierr)
@ -1978,17 +1924,6 @@
CALL add_perf(perf_id=24, &
count=1, &
msg_size=sendcount*${bytes1}$)
#else
MARK_USED(sendbuf)
MARK_USED(sendcount)
MARK_USED(recvbuf)
MARK_USED(recvcounts)
MARK_USED(displs)
MARK_USED(root)
MARK_USED(comm)
request = mp_request_null
CPABORT("mp_igatherv requires MPI-3 standard")
#endif
#else
MARK_USED(sendcount)
MARK_USED(recvcounts)
@ -2110,16 +2045,10 @@
#if defined(__parallel)
scount = 1
rcount = 1
#if __MPI_VERSION > 2
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN)
#else
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
#else
MARK_USED(gid)
msgin = msgout
@ -2307,22 +2236,12 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
scount = SIZE(msgout(:))
rcount = scount
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN)
#else
MARK_USED(msgout)
MARK_USED(msgin)
MARK_USED(rcount)
MARK_USED(scount)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
#else
MARK_USED(gid)
msgin = msgout
@ -2357,22 +2276,12 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
scount = SIZE(msgout(:))
rcount = scount
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN)
#else
MARK_USED(msgout)
MARK_USED(msgin)
MARK_USED(rcount)
MARK_USED(scount)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
#else
MARK_USED(gid)
msgin(:, 1, 1) = msgout(:)
@ -2407,22 +2316,12 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
scount = SIZE(msgout(:, :))
rcount = scount
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN)
#else
MARK_USED(msgout)
MARK_USED(msgin)
MARK_USED(rcount)
MARK_USED(scount)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
#else
MARK_USED(gid)
msgin(:, :) = msgout(:, :)
@ -2457,22 +2356,12 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
scount = SIZE(msgout(:, :))
rcount = scount
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN)
#else
MARK_USED(msgout)
MARK_USED(msgin)
MARK_USED(rcount)
MARK_USED(scount)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
#else
MARK_USED(gid)
msgin(:, :, 1, 1) = msgout(:, :)
@ -2507,21 +2396,11 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
scount = SIZE(msgout(:, :, :))
rcount = scount
CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, &
msgin, rcount, ${mpi_type1}$, &
gid, request, ierr)
#else
MARK_USED(msgout)
MARK_USED(msgin)
MARK_USED(rcount)
MARK_USED(scount)
MARK_USED(gid)
request = mp_request_null
CPABORT("mp_iallgather requires MPI-3 standard")
#endif
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN)
#else
MARK_USED(gid)
@ -2613,18 +2492,9 @@
#if defined(__parallel)
scount = SIZE(msgout)
rsize = SIZE(rcount)
#if __MPI_VERSION > 2
CALL mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, &
rdispl, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgatherv @ "//routineN)
#else
MARK_USED(rcount)
MARK_USED(rdispl)
MARK_USED(gid)
MARK_USED(msgin)
request = mp_request_null
CPABORT("mp_iallgatherv requires MPI-3 standard")
#endif
#else
MARK_USED(rcount)
MARK_USED(rdispl)
@ -2671,18 +2541,9 @@
#if defined(__parallel)
scount = SIZE(msgout)
rsize = SIZE(rcount)
#if __MPI_VERSION > 2
CALL mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, &
rdispl, gid, request, ierr)
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgatherv @ "//routineN)
#else
MARK_USED(rcount)
MARK_USED(rdispl)
MARK_USED(gid)
MARK_USED(msgin)
request = mp_request_null
CPABORT("mp_iallgatherv requires MPI-3 standard")
#endif
#else
MARK_USED(rcount)
MARK_USED(rdispl)
@ -2702,7 +2563,7 @@
!> \param ierr ...
!> \author Alfio Lazzaro
! **************************************************************************************************
#if defined(__parallel) && (__MPI_VERSION > 2)
#if defined(__parallel)
SUBROUTINE mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, rdispl, gid, request, ierr)
${type1}$, INTENT(IN) :: msgout(:)
${type1}$, INTENT(OUT) :: msgin(:)
@ -3631,7 +3492,7 @@
CHARACTER(len=*), PARAMETER :: routineN = 'mp_rget_${nametype1}$v'
INTEGER :: ierr, handle
#if defined(__parallel) && (__MPI_VERSION > 2)
#if defined(__parallel)
INTEGER :: len, &
handle_origin_datatype, &
handle_target_datatype, &
@ -3644,7 +3505,6 @@
CALL mp_timeset(routineN, handle)
#if defined(__parallel)
#if __MPI_VERSION > 2
len = SIZE(base)
disp_aint = 0
IF (PRESENT(disp)) THEN
@ -3681,18 +3541,6 @@
request = mp_request_null
ierr = 0
END IF
#else
MARK_USED(source)
MARK_USED(win)
MARK_USED(disp)
MARK_USED(myproc)
MARK_USED(origin_datatype)
MARK_USED(target_datatype)
MARK_USED(win_data)
request = mp_request_null
CPABORT("mp_rget requires MPI-3 standard")
#endif
IF (ierr /= 0) CALL mp_stop(ierr, "mpi_rget @ "//routineN)
CALL add_perf(perf_id=25, count=1, msg_size=SIZE(base)*${bytes1}$)

1
tools/conventions/conventions.supp
View file

@ -121,6 +121,7 @@ message_passing.fypp: Rank mismatch between actual argument at (1) and actual ar
message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-3)
message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4)
message_passing.fypp: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)).
message_passing.F: Flag '__MPI_VERSION' not mentioned in cp2k_flags()
mltfftsg_tools.F: Found WRITE statement with hardcoded unit in "ctrig"
mode_selective.F: Found READ with unchecked STAT in "bfgs_guess"
nequip_unittest.F: Found WRITE statement with hardcoded unit in "nequip_unittest"

1
tools/toolchain/scripts/stage1/install_openmpi.sh
View file

@ -61,6 +61,7 @@ case "${with_openmpi}" in
else
EXTRA_CONFIGURE_FLAGS=""
fi
# We still require MPI-1.0-compatability for PTSCOTCH
./configure CFLAGS="${CFLAGS}" \
--prefix=${pkg_install_dir} \
--libdir="${pkg_install_dir}/lib" \