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easyconfigs-it4i/v/VASP/VASP-5.4.4-VTST-fix.patch
Lukas Krupcik ecd65d2a4b new file: v/VASP/VASP-5.4.4-VTST-fix.patch 
new file:   v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb
	new file:   v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb.bak_20220616084146_64543
	new file:   v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-vtst-karolina.eb
	deleted:    v/VASP/VASP-6.3.1-intel-2020b-mkl=sequential-vtst-karolina.eb
2022-06-16 08:44:31 +02:00

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Opatchovat a prekopirovat *.F soubory do src/
JK 2022
diff -ru vasp.5.4.4-orig/src/main.F vasp.5.4.4/src/main.F
--- vasp.5.4.4-orig/src/main.F 2022-06-16 08:12:15.774947000 +0200
+++ vasp.5.4.4/src/main.F 2022-06-16 08:14:25.016620153 +0200
@@ -3144,7 +3144,7 @@
ENDIF
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
- LATT_CUR%A,LATT_CUR%B,IO%IU6)
+ TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
diff -ru vasp.5.4.4-orig/src/main_mpi.F vasp.5.4.4/src/main_mpi.F
--- vasp.5.4.4-orig/src/main_mpi.F 2022-06-16 08:12:15.717067000 +0200
+++ vasp.5.4.4/src/main_mpi.F 2022-06-16 08:27:23.823905833 +0200
@@ -67,7 +67,31 @@
!! INTEGER :: I,resultlen,ierror
!!! test_
+#ifdef MPMD
+ LOGICAL LMPMD
+ INTEGER mpmd_group_number
+ LMPMD =.FALSE.
+ CALL RDATAB(.TRUE.,'INCAR',IO%IU5,'LMPMD','=','#',';','L', &
+ & IDUM,RDUM,CDUM,LMPMD,CHARAC,N,1,IERR)
+ IF (((IERR/=0).AND.(IERR/=3)).OR.((IERR==0).AND.(N<1))) THEN
+ IF (IO%IU0>=0) WRITE(IO%IU0,*)'Error reading item ''LMPMD'' from file INCAR.'
+ STOP
+ ENDIF
+
+ IF (LMPMD) THEN
+ mpmd_group_number = 0
+ ELSE
+ mpmd_group_number = -1
+ ENDIF
+
+ CALL M_init(COMM_WORLD, mpmd_group_number)
+ IF (LMPMD) THEN
+ WRITE (DIR_APP, "('vasp',I3.3,'/')") mpmd_group_number
+ DIR_LEN=LEN_TRIM(DIR_APP)
+ ENDIF
+#else
CALL M_init(COMM_WORLD)
+#endif
VCAIMAGES=-1
CALL RDATAB(IO%LOPEN,INCAR,IO%IU5,'VCAIMAGES','=','#',';','F', &
@@ -315,9 +339,20 @@
STOP
ENDIF
+#if defined(MPMD)
+ IF (LMPMD) THEN
+ IF (IO%IU0>=0) WRITE (IO%IU0,'(A,A)') "MPMD: output directory ", DIR_APP(1:DIR_LEN)
+ ELSE
+ node=COMM_CHAIN%NODE_ME
+ CALL MAKE_DIR_APP(node)
+ ENDIF
+#endif
+
+#ifndef MPMD
node=COMM_CHAIN%NODE_ME
CALL MAKE_DIR_APP(node)
+#endif
! if all nodes should write (giving complete mess) do not use the
! following line
diff -ru vasp.5.4.4-orig/src/mpi.F vasp.5.4.4/src/mpi.F
--- vasp.5.4.4-orig/src/mpi.F 2022-06-16 08:12:15.929065000 +0200
+++ vasp.5.4.4/src/mpi.F 2022-06-16 08:27:23.829045581 +0200
@@ -87,6 +87,9 @@
INTEGER NODE_ME ! node id starting from 1 ... NCPU
INTEGER IONODE ! node which has to do IO (set to 0 for no IO)
INTEGER NCPU ! total number of proc in this communicator
+#ifdef MPMD
+ INTEGER mpmd_client_rank
+#endif
END TYPE
! Standard MPI include file.
@@ -116,6 +119,161 @@
#endif
CONTAINS
+
+#ifdef MPMD
+ SUBROUTINE mpmd_mpi_init(mpmd_mpi_comm, mpmd_group_number, mpmd_client_rank)
+ IMPLICIT NONE
+ INTEGER, INTENT(OUT) :: mpmd_mpi_comm, mpmd_client_rank
+ INTEGER :: i, j, ierr, process_type, irank, isize
+ INTEGER :: npotentials, nclients, mpmd_group_number
+ INTEGER :: potential_group_size
+ INTEGER :: orig_group, new_group, new_comm, my_comm
+ INTEGER, ALLOCATABLE, DIMENSION(:) :: process_types
+ INTEGER, ALLOCATABLE, DIMENSION(:) :: potential_ranks
+ CHARACTER (LEN=16) nclients_str
+ CHARACTER (LEN=10) :: DIR_APP
+ INTEGER :: DIR_LEN=0
+#if defined(CLIENT_MPI)
+ INTEGER, ALLOCATABLE, DIMENSION(:) :: client_ranks
+#endif
+
+ CALLMPI(MPI_Barrier(MPI_COMM_WORLD, ierr))
+
+ CALLMPI(MPI_Comm_rank(MPI_COMM_WORLD, irank, ierr))
+ CALLMPI(MPI_Comm_size(MPI_COMM_WORLD, isize, ierr))
+
+ ALLOCATE(process_types(isize))
+ ALLOCATE(potential_ranks(0:isize-1))
+#if defined(CLIENT_MPI)
+ ALLOCATE(client_ranks(0:isize-1))
+ WRITE(*,'(a,2i4)') 'mpi started: iproc_world,nproc_world ',irank,isize
+#endif
+ process_type = 2
+ CALLMPI(MPI_Allgather(process_type, 1, MPI_INTEGER, process_types, 1 , MPI_INTEGER, MPI_COMM_WORLD, ierr))
+#ifndef CLIENT_MPI
+ CALL GETENV('EON_NUMBER_OF_CLIENTS', nclients_str)
+ IF (LEN_TRIM(nclients_str) .GT. 0) THEN
+ READ(nclients_str,*) nclients
+ ELSE
+ nclients = 1
+ ENDIF
+
+ !WRITE(*,'(a,i4)') 'number of EON clients: ',nclients
+#endif
+#if defined(CLIENT_MPI)
+ nclients = 0
+ j = 0
+ DO i=1,isize
+ IF (process_types(i) .EQ. 1) THEN
+ client_ranks(j) = i-1
+ j = j + 1
+ nclients = nclients + 1
+ ENDIF
+ ENDDO
+ !WRITE(*,'(a,i4)') 'number of EON clients: ',nclients
+ CALLMPI(MPI_Comm_group(MPI_COMM_WORLD, orig_group, ierr))
+ CALLMPI(MPI_Group_incl(orig_group, nclients, client_ranks, new_group, ierr))
+ CALLMPI(MPI_Comm_create(MPI_COMM_WORLD, new_group, new_comm, ierr))
+#endif
+
+ npotentials = 0
+ j = 0
+ DO i=1,isize
+ IF (process_types(i) .EQ. 2) THEN
+ potential_ranks(j) = i-1
+ j = j + 1
+ npotentials = npotentials + 1
+ ENDIF
+ ENDDO
+
+ potential_group_size = npotentials/nclients
+
+ DO i=1,nclients
+ CALLMPI(MPI_Comm_group(MPI_COMM_WORLD, orig_group, ierr))
+ CALLMPI(MPI_Group_incl(orig_group, potential_group_size, potential_ranks((i-1)*potential_group_size:), new_group, ierr))
+ CALLMPI(MPI_Comm_create(MPI_COMM_WORLD, new_group, new_comm, ierr))
+ IF (new_comm /= MPI_COMM_NULL) THEN
+ my_comm = new_comm
+ mpmd_group_number = i-1
+ ENDIF
+ ENDDO
+
+ mpmd_mpi_comm = my_comm
+
+ CALLMPI(MPI_Comm_rank(my_comm, irank, ierr))
+ IF (irank==0 ) THEN
+ !GH write vasp directories
+ WRITE (DIR_APP, "('vasp',I3.3,'/')") mpmd_group_number
+ DIR_LEN=LEN_TRIM(DIR_APP)
+ CALL SYSTEM('mkdir -p ' // DIR_APP)
+ !GH end write vasp directories
+ CALL mpmd_recv_poscar(mpmd_group_number, mpmd_client_rank)
+ WRITE(*,*) "finished mpmd_mpi_init"
+ ENDIF
+ CALLMPI(MPI_Barrier(my_comm, ierr))
+
+ ENDSUBROUTINE mpmd_mpi_init
+
+ SUBROUTINE mpmd_recv_poscar(mpmd_group_number, mpmd_client_rank)
+ INTEGER :: N
+ INTEGER :: pbc, i, j, ierr, mpmd_group_number, prev_type
+ INTEGER :: mpmd_client_rank
+ INTEGER,ALLOCATABLE,DIMENSION(:) :: atomicNrs, ntype
+ INTEGER,DIMENSION(1024) :: icwd
+ REAL(q),ALLOCATABLE,DIMENSION(:) :: R
+ REAL(q),DIMENSION(9) :: box
+ CHARACTER(LEN=20) :: poscar_file
+
+ INTEGER stat(MPI_STATUS_SIZE)
+
+ CALLMPI(MPI_Probe(MPI_ANY_SOURCE, MPI_ANY_TAG, MPI_COMM_WORLD, stat, ierr))
+ mpmd_client_rank = stat(MPI_SOURCE)
+
+ CALLMPI(MPI_Recv(N, 1, MPI_INTEGER, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+
+ ALLOCATE(atomicNrs(N))
+ ALLOCATE(R(3*N))
+ ALLOCATE(ntype(N))
+
+ CALLMPI(MPI_Recv(atomicNrs, N, MPI_INTEGER, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+ CALLMPI(MPI_Recv(R, 3*N, MPI_DOUBLE_PRECISION, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+ CALLMPI(MPI_Recv(box, 9, MPI_DOUBLE_PRECISION, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+ CALLMPI(MPI_Recv(pbc, 1, MPI_INTEGER, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+ CALLMPI(MPI_Recv(icwd, 1024, MPI_INTEGER, mpmd_client_rank, 0, MPI_COMM_WORLD, MPI_STATUS_IGNORE, ierr))
+
+ WRITE(poscar_file, "('vasp',I3.3,'/POSCAR')") mpmd_group_number
+ OPEN(UNIT=30,FILE=poscar_file, ACCESS='SEQUENTIAL', STATUS='REPLACE')
+
+ WRITE(30,*) ' '
+ WRITE(30,'(F)') 1.0
+ WRITE(30,'(F,F,F)') box(1), box(2), box(3)
+ WRITE(30,'(F,F,F)') box(4), box(5), box(6)
+ WRITE(30,'(F,F,F)') box(7), box(8), box(9)
+
+ ntype=0
+ prev_type=atomicNrs(1)
+ j=1
+ DO i=1,N
+ IF (atomicNrs(i) /= prev_type) THEN
+ j = j+1
+ ENDIF
+ ntype(j) = ntype(j) + 1
+ prev_type = atomicNrs(i)
+ ENDDO
+
+ WRITE(30, *) ntype(1:j)
+ WRITE(30, "('Selective dynamics')")
+ WRITE(30, "('Cartesian')")
+
+ DO i=1,N
+ WRITE(30,"(F,F,F' T T T')") R(3*(i-1)+1), R(3*(i-1)+2), R(3*(i-1)+3)
+ ENDDO
+
+ CLOSE(30)
+
+ END SUBROUTINE
+#endif
+
!----------------------------------------------------------------------
!
! M_init: initialise the basic communications
@@ -123,12 +281,19 @@
!
!----------------------------------------------------------------------
!
- SUBROUTINE M_init( COMM)
+#ifdef MPMD
+ SUBROUTINE M_init(COMM, mpmd_group_number)
+#else
+ SUBROUTINE M_init(COMM)
+#endif
IMPLICIT NONE
INCLUDE "pm.inc"
TYPE(communic) COMM
INTEGER i, ierror
+#ifdef MPMD
+ INTEGER mpmd_mpi_comm, mpmd_group_number, mpmd_client_rank
+#endif
call MPI_init( ierror )
IF ( ierror /= MPI_success ) THEN
@@ -140,7 +305,17 @@
! set only NCPU, NODE_ME and IONODE
! no internal setup done at this point
!
+#if defined(MPMD)
+ if (mpmd_group_number .EQ. -1) THEN
+ COMM%MPI_COMM = MPI_comm_world
+ ELSE
+ CALL mpmd_mpi_init(mpmd_mpi_comm, mpmd_group_number, mpmd_client_rank)
+ COMM%MPI_COMM = mpmd_mpi_comm
+ COMM%mpmd_client_rank = mpmd_client_rank
+ ENDIF
+#else
COMM%MPI_COMM= MPI_comm_world
+#endif
call MPI_comm_rank( COMM%MPI_COMM, COMM%NODE_ME, ierror )
IF ( ierror /= MPI_success ) &
diff -ru vasp.5.4.4-orig/src/.objects vasp.5.4.4/src/.objects
--- vasp.5.4.4-orig/src/.objects 2022-06-16 08:12:16.079679000 +0200
+++ vasp.5.4.4/src/.objects 2022-06-16 08:31:37.082468000 +0200
@@ -69,6 +69,19 @@
tet.o \
tetweight.o \
hamil_rot.o \
+ dynmat.o \
+ neb.o \
+ dimer.o \
+ bbm.o \
+ lanczos.o \
+ instanton.o \
+ sd.o \
+ cg.o \
+ qm.o \
+ lbfgs.o \
+ bfgs.o \
+ fire.o \
+ opt.o \
chain.o \
dyna.o \
k-proj.o \
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