vasp6.4.3/vasp6.4.2+vtstcode6.4编译报错 - 计算化学公社

SUBROUTINE chain_stress( stress )
implicit none
REAL(q),intent( inout ) :: stress(3,3)
REAL(q) :: stress_all(3,3,2)
INTEGER :: node
IF ( images == 0 ) RETURN
IF ( spring == -1000 ) RETURN
#if defined(MPI) || defined (MPI_CHAIN)
node = comm_chain%node_me
!======================================================================
! Parallel tempering return
!======================================================================
IF ( LTEMPER ) THEN
RETURN
!======================================================================
! VCA average stresses over two images
!======================================================================
ELSE IF ( LVCAIMAGES ) THEN
stress_all(:,:,1:2) = 0
stress_all(:,:,node) = stress
#ifndef old_vca
! first core in image merges the data
IF ( comm%node_me == 1 ) THEN
!! 3x3 stress components and two molecular dynamics streams
CALLMPI_C( M_sum_d( comm_chain, stress_all(1,1,1), 3*3*2))
stress(:,:)=stress_all(:,:,1)*VCAIMAGES+stress_all(:,:,2)*(1-VCAIMAGES)
ELSE
stress=0
ENDIF
! now sum over all cores in one image
CALLMPI_C( M_sum_d( comm, stress( 1, 1 ), 3*3 ) )
#else
!! 3x3 stress components and two molecular dynamics streams
CALLMPI_C( M_sum_d( comm_chain, stress_all( 1, 1, 1 ), 3*3*2 ) )
stress = 0
stress( : , : ) = stress_all( :, :, 1 ) * VCAIMAGES + stress_all( :, :, 2 ) * ( 1 - VCAIMAGES )
RETURN
#endif
END IF
#endif
END SUBROUTINE chain_stress

复制代码