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qm2_extern_tc_module.F90
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#include "../include/dprec.fh"
module qm2_extern_tc_module
! ----------------------------------------------------------------
! Interface for TeraChem based QM and QM/MM MD
!
! Currently supports:
! pure QM
! QM/MM with cutoff for QM-MM electrostatics under periodic
! boundary conditions
!
! Author: Andreas Goetz (agoetz@sdsc.edu)
!
! Date: November 2010
!
! Updated March 2017
! Compute and remove self-energy among classical charges since
! this term (and gradient) is included in TeraChem version 1.91
!
! ----------------------------------------------------------------
use qm2_extern_util_module, only: debug_enter_function, debug_exit_function
implicit none
private
public :: get_tc_forces, tc_finalize
logical, save :: do_mpi = .false. ! Used in finalize subroutine
integer, parameter :: MPI_TAG_ENERGY = 1, MPI_TAG_GRADIENT = 2
character(len=*), parameter :: module_name = "qm2_extern_tc_module"
type tc_nml_type
character(len=20) :: basis
character(len=20) :: method
character(len=20) :: precision
character(len=20) :: executable
character(len=20) :: dftd
character(len=20) :: guess
character(len=20) :: cis
character(len=20) :: charge_analysis
character(len=50) :: server_name
_REAL_ :: threall
_REAL_ :: convthre
integer :: maxit
integer :: dftgrid
integer :: ngpus
integer, dimension(:), pointer :: gpuids => null()
integer :: cisnumstates
integer :: cistarget
integer :: mpi
integer :: ntpr
integer :: debug
logical :: dipole
logical :: use_template
! Deprecated
integer :: charge
integer :: spinmult
end type tc_nml_type
integer, save :: newcomm ! Initialized in mpi_init subroutine
contains
! --------------------------------------
! Get QM energy and forces from TeraChem
! --------------------------------------
subroutine get_tc_forces( do_grad, nstep, ntpr_default, id, nqmatoms, qmcoords,&
qmtypes, nclatoms, clcoords, escf, dxyzqm, dxyzcl, charge, spinmult )
use qm2_extern_util_module, only: print_results, check_installation, write_dipole, write_charges
use constants, only: CODATA08_AU_TO_KCAL, CODATA08_A_TO_BOHRS, ZERO
logical, intent(in) :: do_grad ! Return gradient/not
integer, intent(in) :: nstep ! MD step number
integer, intent(in) :: ntpr_default ! frequency of printing
character(len=3), intent(in) :: id ! ID number for PIMD or REMD
integer, intent(in) :: nqmatoms ! Number of QM atoms
_REAL_, intent(in) :: qmcoords(3,nqmatoms) ! QM coordinates
integer, intent(in) :: qmtypes(nqmatoms) ! QM atom types (nuclear charge in au)
integer, intent(in) :: nclatoms ! Number of MM atoms
_REAL_, intent(in) :: clcoords(4,nclatoms) ! MM coordinates and charges in au
_REAL_, intent(out) :: escf ! SCF energy
_REAL_, intent(out) :: dxyzqm(3,nqmatoms) ! SCF QM force
_REAL_, intent(out) :: dxyzcl(3,nclatoms) ! SCF MM force
integer, intent(in) :: charge, spinmult ! Charge and spin multiplicity
_REAL_ :: dipmom(4,3) ! Dipole moment {x, y, z, |D|}, {QM, MM, TOT}
_REAL_ :: qmcharges(nqmatoms) ! QM charges from population analysis
_REAL_ :: self_energy ! electrostatic energy among point charges
_REAL_ :: self_gradient(3,nclatoms) ! resulting gradient
type(tc_nml_type), save :: tc_nml
logical, save :: first_call = .true.
integer :: i
integer :: printed =-1 ! Used to tell if we have printed this step yet
! since the same step may be called multiple times
character(len=150) :: call_buffer
character(len=*), parameter :: basename = 'tc_job'
character(len=*), parameter :: runext = '.inp'
character(len=*), parameter :: datext = '.dat'
character(len=*), parameter :: dipext = '.dip'
character(len=*), parameter :: chgext = '.chg'
character(len=*), parameter :: tplext = '.tpl'
character(len=14) :: inpfile, datfile, dipfile, chgfile, crdfile, ptcfile, tplfile
! Need to prepend subdirectory if doing REMD, PIMD or multi-region QM/MM.
! This is triggered if 'id' is defined (not empty).
character(len=25) :: subdir
! assemble input - / output data filenames
inpfile = basename//trim(id)//runext
datfile = basename//trim(id)//datext
dipfile = basename//trim(id)//dipext
chgfile = basename//trim(id)//chgext
crdfile = 'inpfile'//trim(id)//'.xyz'
ptcfile = 'ptchrg'//trim(id)//'.xyz'
tplfile = basename//tplext
! Setup on first program call
if ( first_call ) then
first_call = .false.
write (6,'(/,a,/)') ' >>> Running QM calculation with TeraChem <<<'
call get_namelist( ntpr_default, tc_nml )
call check_installation( trim(tc_nml%executable), id, .true., tc_nml%debug )
call print_namelist(tc_nml)
write (6,'(80a)') ('-', i=1,80)
write (6,'(a)') ' 4. RESULTS'
write (6,'(80a)') ('-', i=1,80)
call system('rm -f '//dipfile//' '//chgfile)
end if
#ifdef MPI
# ifndef MPI_1
if (tc_nml%mpi==1 ) then ! Do mpi (forced to 0 ifndef MPI)
call mpi_hook( nqmatoms, qmcoords, qmtypes, nclatoms, clcoords,&
tc_nml, escf, dxyzqm, dxyzcl, dipmom, qmcharges, do_grad, id, charge, spinmult )
else
# else
! If we are using MPI 1.x the code will not compile since
! MPI_LOOKUP_NAME is part of the MPI 2 standard, so just quit
if (tc_nml%mpi==1 ) then
call sander_bomb('(qm2_extern_tc_module)', &
'&unsupported MPI version', &
'Will quit now.')
else
# endif
#endif
call system('rm -f '//inpfile)
call write_inpfile( trim(inpfile), trim(crdfile), trim(ptcfile), trim(tplfile), &
nqmatoms, qmcoords, qmtypes, nclatoms, clcoords, &
tc_nml, do_grad, charge, spinmult )
call_buffer=''
subdir=''
if ( trim(id)/='' ) then
subdir='./'//trim(id)//'/'
call_buffer=' mkdir -p '//trim(subdir)//&
'; cd '//trim(subdir)//&
'; mv ../'//inpfile//' .;'//&
' mv ../'//crdfile//' .;'
if ( nclatoms > 0 ) then
call_buffer=trim(call_buffer)//' mv ../'//ptcfile//' .;'
end if
end if
! Run TeraChem with file inpfile
call system('rm -f '//datfile)
write(call_buffer,'(2a)') &
trim(call_buffer),trim(tc_nml%executable)//' '//trim(inpfile)//' > '//datfile
call system(trim(call_buffer))
! If working in a subdirectory, move datfile back for reading
if ( trim(id)/='' ) then
call system('mv '//trim(subdir)//datfile//' .;')
end if
! Read TeraChem results
call read_results( trim(datfile), nqmatoms, nclatoms, escf, dxyzqm, dxyzcl, &
dipmom, qmcharges, tc_nml%charge_analysis, do_grad, tc_nml%debug )
call system( 'mv '//trim(subdir)//trim(inpfile)//' '//trim(subdir)//'old.'//inpfile )
call system( 'mv '//trim(datfile)//' '//trim(subdir)//'old.'//datfile )
#ifdef MPI
end if
#endif
! Write dipole and charges to file
if ( tc_nml%ntpr > 0 .and. mod(nstep, tc_nml%ntpr) == 0 ) then
if ( printed /= nstep ) then
printed = nstep
if ( tc_nml%dipole ) then
! using util module's write dipole, writing only QM dipole moment
call write_dipole( trim(dipfile), dipmom(1:3,1), dipmom(4,1), tc_nml%debug )
end if
if ( trim(tc_nml%charge_analysis) /= 'NONE' ) then
call write_charges( trim(chgfile), qmcharges, tc_nml%debug )
end if
end if
end if
if (tc_nml%mpi /= 1 ) then
call compute_self_energy_gradient(clcoords, nclatoms, do_grad, self_energy, self_gradient)
if (nclatoms > 0) then
escf = escf - self_energy
if (do_grad) then
dxyzcl(:,:) = dxyzcl(:,:) - self_gradient(:,:)
end if
end if
end if
if ( do_grad ) then
! Convert Hartree/Bohr -> kcal/(mol*A)
dxyzqm(:,:) = dxyzqm(:,:) * CODATA08_AU_TO_KCAL * CODATA08_A_TO_BOHRS
if ( nclatoms > 0 ) then
dxyzcl(:,:) = dxyzcl(:,:) * CODATA08_AU_TO_KCAL * CODATA08_A_TO_BOHRS
end if
else
dxyzqm = ZERO
if ( nclatoms > 0 ) dxyzcl = ZERO
end if
escf = escf * CODATA08_AU_TO_KCAL
call print_results( 'qm2_extern_tc_module', escf, nqmatoms, dxyzqm,&
tc_nml%debug, nclatoms, dxyzcl )
end subroutine get_tc_forces
! -----------------------------------------------
! Read TeraChem tc namelist values from file mdin,
! use default values if none are present.
! -----------------------------------------------
subroutine get_namelist( ntpr_default, tc_nml)
use UtilitiesModule, only: Upcase
implicit none
integer, intent(in) :: ntpr_default
type(tc_nml_type), intent(out) :: tc_nml
character(len=20):: basis, method, dftd, precision, executable, guess, cis, charge_analysis
character(len=50):: server_name
_REAL_ :: threall, convthre
integer, parameter :: maxgpus = 64
integer :: maxit, dftgrid, ngpus, gpuids(maxgpus), &
cisnumstates, cistarget, mpi, ntpr, debug, dipole, use_template
integer :: charge, spinmult ! deprecated
namelist /tc/ basis, method, dftd, precision, executable, guess, cis, charge_analysis, &
threall, convthre, &
maxit, dftgrid, ngpus, gpuids, cisnumstates, cistarget, &
mpi, ntpr, debug, dipole, use_template, server_name, &
charge, spinmult
integer :: i, ierr
! Default values
basis = '6-31g'
method = 'blyp'
dftd = 'no'
precision = 'mixed'
executable = 'terachem'
guess = 'scr/c0'
cis = 'no'
charge_analysis = 'none'
threall = 1.0d-11
convthre = 3.0d-05
maxit = 100
dftgrid = 1
ngpus = 0 ! Use all available GPUs
do i = 1, maxgpus
gpuids(i) = i-1
end do
cisnumstates = 1
cistarget = 1
mpi = 1 ! Default to using MPI if available
ntpr = ntpr_default
debug = 0
dipole = 0
use_template = 0
server_name = 'terachem_port'
! These are now deprecated and should be specified in the &qmmmm namelist
charge = -351
spinmult = -351
! Read namelist
rewind 5
read(5,nml=tc,iostat=ierr)
if ( ierr > 0 ) then
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'&tc namelist read error', &
'Please check your input.')
else if ( ierr < 0 ) then
write(6,'(a/a)') '&tc namelist read encountered end of file', &
'Please check your input if the calculation encounters a problem'
end if
if ( charge /= -351 .or. spinmult /= -351 ) then
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'The charge and spin keywords are deprecated', &
'Please specify charge (qmcharge) and spin multiplicity (spin) in the &qmmm namelist.')
end if
charge_analysis = Upcase(charge_analysis)
if ( (trim(charge_analysis) /= 'NONE') .and. (trim(charge_analysis) /= 'MULLIKEN') ) then
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'Only Mulliken charge analysis is supported.', &
'Please correct charge_analysis in the &qmmm namelist.')
end if
! Assign namelist values to tc_nml data type
tc_nml%basis = Upcase(basis)
tc_nml%method = method
tc_nml%dftd = dftd
tc_nml%precision = precision
tc_nml%executable = executable
tc_nml%guess = guess
tc_nml%cis = cis
tc_nml%charge_analysis = charge_analysis
tc_nml%threall = threall
tc_nml%convthre = convthre
tc_nml%maxit = maxit
tc_nml%dftgrid = dftgrid
tc_nml%ngpus = ngpus
tc_nml%cisnumstates = cisnumstates
tc_nml%cistarget = cistarget
if ( ngpus > 0 ) then
allocate ( tc_nml%gpuids(ngpus), stat = ierr )
if ( ierr /= 0 ) then
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'Allocation error for gpuids(:)', &
'Will quit now')
end if
tc_nml%gpuids(:) = gpuids(:ngpus)
end if
#ifndef MPI
if ( tc_nml%mpi == 1 ) then
write(6,'(a)') '| Warning: mpi=1 selected but sander was not compiled with MPI support.'
write(6,'(a)') '| Continuing with mpi=0'
end if
tc_nml%mpi = 0 ! Can't pick MPI if not available
#else
tc_nml%mpi = mpi
tc_nml%server_name = server_name
#endif
! Need this variable so we don't call MPI_Send in the finalize subroutine
if (mpi==1 ) then
do_mpi=.true.
end if
tc_nml%ntpr = ntpr
tc_nml%debug = debug
if ( dipole == 0 ) then
tc_nml%dipole = .false.
else if ( dipole == 1 ) then
tc_nml%dipole = .true.
else
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'&tc dipole value not allowed', &
'Please check your input. dipole can only be 0 or 1.')
end if
if ( use_template == 0 ) then
tc_nml%use_template = .false.
else if ( use_template == 1 ) then
tc_nml%use_template = .true.
else
call sander_bomb('get_namelist (qm2_extern_tc_module)', &
'&tc use_template value not allowed', &
'Please check your input. use_template can only be 0 or 1.')
end if
end subroutine get_namelist
! --------------------------------
! Print TeraChem namelist settings
! --------------------------------
subroutine print_namelist( tc_nml )
implicit none
type(tc_nml_type), intent(in) :: tc_nml
integer :: i, j, jstart, jend
integer, parameter :: jstep = 10
character(len=30) :: tmpstr
write(6, '(/,a)') '| &tc'
write(6, '(2a)') '| basis = ', tc_nml%basis
write(6, '(2a)') '| method = ', tc_nml%method
write(6, '(2a)') '| dftd = ', tc_nml%dftd
write(6, '(2a)') '| precision = ', tc_nml%precision
write(6, '(2a)') '| executable = ', tc_nml%executable
write(6, '(2a)') '| guess = ', tc_nml%guess
write(6, '(2a)') '| cis = ', tc_nml%cis
write(6, '(2a)') '| charge_analysis = ', tc_nml%charge_analysis
write(6, '(a,es10.2)') '| threall = ', tc_nml%threall
write(6, '(a,es10.2)') '| convthre = ', tc_nml%convthre
write(6, '(a,i4)') '| maxit = ', tc_nml%maxit
write(6, '(a,i4)') '| dftgrid = ', tc_nml%dftgrid
write(6, '(a,i4)') '| ngpus = ', tc_nml%ngpus
write(6, '(a,i4)') '| cisnumstates = ', tc_nml%cisnumstates
write(6, '(a,i4)') '| cistarget = ', tc_nml%cistarget
if ( tc_nml%ngpus > 0 ) then
jstart = 1
do i = 1, tc_nml%ngpus / jstep + 1
if ( i == 1 ) then
tmpstr = '| gpuids = '
else
tmpstr = ' '
end if
jend = min ( (jstart + jstep - 1), tc_nml%ngpus )
write(6,'(a,9999(i5))') tmpstr, (tc_nml%gpuids(j), j = jstart, jend)
jstart = jstart + jstep
end do
end if
write(6, '(a,i0)') '| ntpr = ', tc_nml%ntpr
write(6, '(a,i2)') '| debug = ', tc_nml%debug
write(6, '(a,l)') '| dipole = ', tc_nml%dipole
write(6, '(a,l)') '| use_template = ', tc_nml%use_template
write(6, '(a,i1)') '| mpi = ', tc_nml%mpi
write(6, '(2a)') '| server_name = ', tc_nml%server_name
write(6,'(a)') '| /'
end subroutine print_namelist
#if defined(MPI) && !defined(MPI_1)
! Perform MPI communications with terachem. Requires MPI 2.0 or above to use
subroutine mpi_hook( nqmatoms, qmcoords, qmtypes, nclatoms, clcoords,&
tc_nml, escf, dxyzqm, dxyzcl, dipmom, qmcharges, do_grad, id, charge, spinmult )
use ElementOrbitalIndex, only : elementSymbol
implicit none
include 'mpif.h'
integer, intent(in) :: nqmatoms
_REAL_, intent(in) :: qmcoords(3,nqmatoms)
integer, intent(in) :: qmtypes(nqmatoms)
integer, intent(in) :: nclatoms
_REAL_, intent(in) :: clcoords(4,nqmatoms)
type(tc_nml_type), intent(in) :: tc_nml
_REAL_, intent(out) :: escf
_REAL_, intent(out) :: dxyzqm(3,nqmatoms)
_REAL_, intent(out) :: dxyzcl(3,nclatoms)
_REAL_, intent(out) :: dipmom(4,3)
_REAL_, intent(out) :: qmcharges(nqmatoms)
logical, intent(in) :: do_grad
character(len=3), intent(in) :: id
integer , intent(in) :: charge, spinmult
character(len=2) :: atom_types(nqmatoms)
_REAL_ :: coords(3,nqmatoms+nclatoms)
_REAL_ :: charges(nclatoms)
_REAL_ :: dxyz_all(3,nclatoms+nqmatoms)
logical,save :: first_call=.true.
integer :: i, status(MPI_STATUS_SIZE)
integer :: ierr, run_type_tag
logical :: mpi_receive_ready
_REAL_ :: mpi_sleep
character*50 :: chsys_sleep
call debug_enter_function( 'mpi_hook', module_name, tc_nml%debug )
! Determine atom types
! TeraChem needs those both for initialization and later during the MD run
do i = 1, nqmatoms
atom_types(i)=elementSymbol(qmtypes(i))
end do
! ---------------------------------------------------
! Initialization: Connect to "terachem_port", set
! newcomm (global), send relevant namelist variables.
! ---------------------------------------------------
if (first_call) then
first_call=.false.
call connect_to_terachem( tc_nml, nqmatoms, atom_types, do_grad, id, charge, spinmult )
end if
! -----------------------------------------
! Begin sending data each step to terachem
! -----------------------------------------
if ( tc_nml%debug > 1 ) then
write(6,'(a)') 'Sending data to TeraChem'
call flush(6)
end if
! Send nqmatoms and the type of each qmatom
! and determine the type of calculation
if (do_grad) then
run_type_tag = MPI_TAG_GRADIENT
else
run_type_tag = MPI_TAG_ENERGY
end if
if ( tc_nml%debug > 2 ) then
if (run_type_tag.eq.1)then
write(6,'(/,a)') 'Requesting QM energy'
else if (run_type_tag.eq.2)then
write(6,'(/,a)') 'Requesting QM energy and gradients'
end if
write(6,'(/, a, i0)') 'Sending nqmatoms = ', nqmatoms
call flush(6)
end if
call MPI_Send( nqmatoms, 1, MPI_INTEGER, 0, run_type_tag, newcomm, ierr )
if ( tc_nml%debug > 2 ) then
write(6,'(/,a)') 'Sending QM atom types: '
do i = 1, nqmatoms
write(6,'(a)') atom_types(i)
call flush(6)
end do
end if
call MPI_Send( atom_types, 2*size(atom_types), MPI_CHARACTER, 0, 2, newcomm, ierr )
! Send QM coordinate array
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Sending QM coords: '
end if
do i=1, nqmatoms
if ( tc_nml%debug > 2 ) then
write(6,*) 'Atom ',i,': ',qmcoords(:,i)
call flush(6)
end if
end do
call MPI_Send( qmcoords, 3*nqmatoms, MPI_DOUBLE_PRECISION, 0, 2, newcomm, ierr )
! Send nclatoms and the charge of each atom
if ( tc_nml%debug > 2 ) then
write(6,'(a, i0)') 'Sending nclatoms = ', nclatoms
call flush(6)
end if
call MPI_Send( nclatoms, 1, MPI_INTEGER, 0, 2, newcomm, ierr )
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Sending charges: '
end if
do i=1, nclatoms
charges(i)=clcoords(4,i)
if ( tc_nml%debug > 2 ) then
write(6,*) 'Charge ',i,':',charges(i)
call flush(6)
end if
end do
call MPI_Send( charges, nclatoms, MPI_DOUBLE_PRECISION, 0, 2, newcomm, ierr )
! Send MM point charge coordinate array
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Sending CL coords: '
end if
do i=1, nclatoms
coords(:,i)=clcoords(:3,i)
if ( tc_nml%debug > 2 ) then
write(6,*) 'Atom ',i,': ',coords(:,i)
call flush(6)
end if
end do
call MPI_Send( coords, 3*nclatoms, MPI_DOUBLE_PRECISION, 0, 2, newcomm, ierr )
! -----------------------------------
! Begin receiving data from terachem
! -----------------------------------
! This ugly hack prevent Amber spinning 100% CPU
! when waiting for TeraChem
mpi_receive_ready = .false.
mpi_sleep = 0.05
write(chsys_sleep,'(A6, F10.4)')'sleep ', mpi_sleep
do while(.not.mpi_receive_ready)
call MPI_IProbe(MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, mpi_receive_ready, status, ierr)
call system(chsys_sleep)
end do
! Energy
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Waiting to receive scf energy from TeraChem...'
call flush(6)
end if
call MPI_Recv( escf, 1, MPI_DOUBLE_PRECISION, MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 1 ) then
write(6,'(a,es15.6)') 'Received scf energy from server:', escf
call flush(6)
end if
! Charges (Mulliken or other)
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Waiting to receive charges...'
end if
call MPI_Recv( qmcharges(:), nqmatoms, MPI_DOUBLE_PRECISION, MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Received the following charges from server:'
do i=1, nqmatoms
write(6,*) 'Atom ',i, ': ', qmcharges(i)
end do
call flush(6)
end if
! Dipole moment
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Waiting to receive dipole moment...'
end if
! QM dipole moment
call MPI_Recv( dipmom(:,1), 4, MPI_DOUBLE_PRECISION, MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 1 ) then
write(6,'(a,4es15.6)') 'Received QM dipole moment from server:', dipmom(:,1)
call flush(6)
end if
! MM dipole moment
call MPI_Recv( dipmom(:,2), 4, MPI_DOUBLE_PRECISION, MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 1 ) then
write(6,'(a,4es15.6)') 'Received MM dipole moment from server:', dipmom(:,2)
call flush(6)
end if
! TOT dipole moment
call MPI_Recv( dipmom(:,3), 4, MPI_DOUBLE_PRECISION, MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 1 ) then
write(6,'(a,4es15.6)') 'Received TOT dipole moment from server:', dipmom(:,3)
call flush(6)
end if
! QM gradients
if ( do_grad ) then
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Waiting to receive gradients...'
end if
call MPI_Recv( dxyz_all, 3*(nqmatoms+nclatoms), MPI_DOUBLE_PRECISION, &
MPI_ANY_SOURCE, MPI_ANY_TAG, newcomm, status, ierr )
if ( tc_nml%debug > 2 ) then
write(6,'(a)') 'Received the following gradients from server:'
do i=1, nqmatoms+nclatoms
write(6,*) 'Atom ',i, ': ',dxyz_all(:,i)
end do
call flush(6)
end if
! Poplulate our output arrays with gradients from terachem
do i=1, nqmatoms
dxyzqm(:,i)=dxyz_all(:,i)
end do
do i=1, nclatoms
dxyzcl(:,i)=dxyz_all(:,i+nqmatoms)
end do
end if
call debug_exit_function( 'mpi_hook', module_name, tc_nml%debug )
end subroutine mpi_hook
! -------------------------------------------------
! Search for name published by TeraChem and connect
! (this step initializes newcomm)
! Send relevant namelist variables to terachem
! -------------------------------------------------
subroutine connect_to_terachem( tc_nml, nqmatoms, atom_types, do_grad, id, charge, spinmult )
implicit none
include 'mpif.h'
type(tc_nml_type), intent(in) :: tc_nml
integer , intent(in) :: nqmatoms
character(len=2) , intent(in) :: atom_types(nqmatoms)
logical , intent(in) :: do_grad
character(len=3) , intent(in) :: id
integer , intent(in) :: charge, spinmult
character(len=50) :: server_name
integer, parameter :: clen=128 ! Length of character strings we are using
character(255) :: port_name
character(len=clen) :: dbuffer(2,32)
_REAL_ :: timer
integer :: ierr, i, j, irow
call debug_enter_function( 'connect_to_terachem', module_name, tc_nml%debug )
! -----------------------------------
! Look for server_name, get port name
! After 60 seconds, exit if not found
! -----------------------------------
server_name = trim(tc_nml%server_name)
if ( trim(id) /= '' ) then
server_name = trim(server_name)//'.'//trim(id)
end if
if ( tc_nml%debug > 1 ) then
write(6,'(2a)') 'Looking up server under name:', trim(server_name)
call flush(6)
end if
timer = MPI_WTIME(ierr)
! This allows to retry failed MPI_LOOKUP_NAME() call
call MPI_Comm_set_errhandler(MPI_COMM_WORLD, MPI_ERRORS_RETURN, ierr)
do
call MPI_LOOKUP_NAME(trim(server_name), MPI_INFO_NULL, port_name, ierr)
if (ierr == MPI_SUCCESS) then
if ( tc_nml%debug > 1 ) then
write(6,'(2a)') 'Found port: ', trim(port_name)
call flush(6)
end if
exit
else
! Let's wait a bit
! Too many calls to MPI_LOOKUP_NAME can crash the hydra_nameserver process
! TODO: Maybe we could use the sleep intrinsic call,
! but not sure it is supported by all compilers
call system('sleep 1')
end if
if ( (MPI_WTIME(ierr)-timer) > 60 ) then ! Time out after 60 seconds
call sander_bomb('connect_to_terachem() ('//module_name//')', &
'"'//trim(server_name)//'" not found. Timed out after 60 seconds.', &
'Will quit now')
end if
end do
! Turn all MPI errors back to fatal
call MPI_Comm_set_errhandler(MPI_COMM_WORLD, MPI_ERRORS_ARE_FATAL, ierr)
! ----------------------------------------
! Establish new communicator via port name
! ----------------------------------------
call MPI_COMM_CONNECT(port_name, MPI_INFO_NULL, 0, MPI_COMM_SELF, newcomm, ierr)
if ( tc_nml%debug > 1 ) then
write(6,'(a,i0)') 'Established new communicator:', newcomm
call flush(6)
end if
! --------------------------------
! Send job information to terachem
! --------------------------------
dbuffer(:,:) = ''
if ( .not. tc_nml%use_template ) then
! specs of QM method from AMBER input file
irow = 1
write(dbuffer(:,irow),'(a,/,a)') 'basis', tc_nml%basis
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'method', tc_nml%method
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'dftd', tc_nml%dftd
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'precision', tc_nml%precision
irow = irow + 1
write(dbuffer(:,irow),'(a,/,E22.16)') 'threall', tc_nml%threall
irow = irow + 1
write(dbuffer(:,irow),'(a,/,E22.16)') 'convthre', tc_nml%convthre
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'maxit', tc_nml%maxit
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'dftgrid', tc_nml%dftgrid
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'cis', tc_nml%cis
if ( trim(tc_nml%cis) == 'yes' ) then
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'cisnumstates', tc_nml%cisnumstates
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'cistarget', tc_nml%cistarget
end if
! common data provided both for template / AMBER input
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'charge', charge
irow = irow + 1
write(dbuffer(:,irow),'(a,/,i0)') 'spinmult', spinmult
irow = irow + 1
if ( do_grad ) then
write(dbuffer(:,irow),'(a,/,a)') 'run', 'gradient'
else
write(dbuffer(:,irow),'(a,/,a)') 'run', 'energy'
end if
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'guess', tc_nml%guess
! This is set to 1 because this instructs terachem to skip
! calculating the self-energy of the charges
irow = irow + 1
write(dbuffer(:,irow),'(a,/,a)') 'amber', 'yes'
! Write gpus
if ( tc_nml%ngpus > 0 ) then
irow = irow + 1
write(dbuffer(:,irow), '(a,/,9999(i3))') 'gpus ', tc_nml%ngpus, (tc_nml%gpuids(i), i = 1, tc_nml%ngpus)
end if
! Finish writing - send 'end'
irow = irow + 1
write(dbuffer(:,irow),'(a)') 'end', ''
if ( tc_nml%debug > 2 ) then
write(6,'(a)') '(debug) sending namelist data:'
do j=1, 32
write(6,*) trim(dbuffer(1,j)), ' = ', trim(dbuffer(2,j))
end do
call flush(6)
end if
call MPI_Send( dbuffer, 2*clen*size(dbuffer,2), MPI_CHARACTER, 0, 2, newcomm, ierr )
end if
! -----------------------------------------
! Send nqmatoms and the type of each qmatom
! TeraChem needs this information to correctly initialize the GPUs
! (depending on whether d orbitals are in use or not)
! -----------------------------------------
if ( tc_nml%debug > 2 ) then
write(6,'(/, a, i0)') 'Sending nqmatoms = ', nqmatoms
call flush(6)
end if
call MPI_Send( nqmatoms, 1, MPI_INTEGER, 0, 2, newcomm, ierr )
if ( tc_nml%debug > 2 ) then
write(6,'(/,a)') 'Sending QM atom types: '
do i = 1, nqmatoms
write(6,'(a)') atom_types(i)
call flush(6)
end do
end if
call MPI_Send( atom_types, 2*size(atom_types), MPI_CHARACTER, 0, 2, newcomm, ierr )
call debug_exit_function( 'connect_to_terachem', module_name, tc_nml%debug )
end subroutine connect_to_terachem
#endif
! ---------------------------------
! Write the input file for TeraChem
! ---------------------------------
subroutine write_inpfile( inpfile, crdfile, ptcfile, tplfile, &
nqmatoms, qmcoords, qmtypes, nclatoms, clcoords, &
tc_nml, do_grad, charge, spinmult )
use ElementOrbitalIndex, only : elementSymbol
use qm2_extern_util_module, only: write_chgfile
implicit none
character (len=*) , intent(in) :: inpfile
character (len=*) , intent(in) :: crdfile
character (len=*) , intent(in) :: ptcfile
character (len=*) , intent(in) :: tplfile
integer , intent(in) :: nqmatoms
_REAL_ , intent(in) :: qmcoords(:,:)
integer , intent(in) :: qmtypes(:)
integer , intent(in) :: nclatoms
_REAL_ , intent(in) :: clcoords(:,:)
type(tc_nml_type) , intent(in) :: tc_nml
logical, intent(in) :: do_grad
integer , intent(in) :: charge, spinmult
character(len=20) :: bakfile
integer :: i, ios
integer, parameter :: iurun = 10
logical, save :: first_call = .true.
call debug_enter_function( 'write_inpfile', module_name, tc_nml%debug )
if ( tc_nml%use_template ) then
bakfile = tplfile//'.bak'
if ( first_call ) then
call copy_template(tplfile, trim(bakfile), tc_nml%debug)
end if
call system('cp '//trim(bakfile)//' '//inpfile)
end if
open(iurun, file=inpfile, position='append', iostat=ios)
if ( ios > 0 ) then
call sander_bomb('write_inpfile (qm2_extern_tc_module)', &
'Error opening TeraChem input file '//inpfile//' for writing', &
'Will quit now')
end if
! Following should be in template input file, if used
if ( .not. tc_nml%use_template ) then
write(iurun, '(a,/,a)')'# Run using SANDER file-based interface for TeraChem','#'
write(iurun, '(2a)') 'basis ', trim(tc_nml%basis)
write(iurun, '(2a)') 'method ', trim(tc_nml%method)
write(iurun, '(2a)') 'precision ', trim(tc_nml%precision)
write(iurun, '(a,E22.16)') 'threall ', tc_nml%threall
write(iurun, '(a,E22.16)') 'convthre ', tc_nml%convthre
write(iurun, '(2a)') 'dftd ', trim(tc_nml%dftd)
write(iurun, '(a,i4)') 'maxit ', tc_nml%maxit
write(iurun, '(a,i3)') 'dftgrid ', tc_nml%dftgrid
write(iurun, '(2a)') 'cis ', trim(tc_nml%cis)
if ( trim(tc_nml%cis) == 'yes' ) then
write(iurun, '(a,i3)') 'cisnumstates ', tc_nml%cisnumstates
write(iurun, '(a,i3)') 'cistarget ', tc_nml%cistarget
end if
end if
! common to templete / input via AMBER &tc namelist
write(iurun, '(a,i3)') 'charge ', charge
write(iurun, '(a,i3)') 'spinmult ', spinmult
if ( tc_nml%ngpus > 0 ) then
write(iurun, '(a,65(i3))') 'gpus ', tc_nml%ngpus, (tc_nml%gpuids(i), i = 1, tc_nml%ngpus)
end if
if ( .not. first_call ) then
write(iurun, '(2a)') 'guess ', tc_nml%guess
end if
if ( do_grad ) then
write(iurun, '(a)') 'run gradient'
else
write(iurun, '(a)') 'run energy'
end if
write(iurun, '(a)') 'coordinates '//crdfile
if ( nclatoms > 0 ) then
write(iurun, '(a)') 'pointcharges '//ptcfile
! write(iurun, '(a)') 'amber yes' ! Not supported in TeraChem 1.91
! NOTE(danielhollas): Support was added back in TC 1.93P,
! but let's keep it commented for backwards compatibility
end if
write(iurun, '(a)') 'end'
close(iurun)
! Now write xyz file with geometry
open(iurun, file=crdfile, iostat=ios)
if ( ios > 0 ) then
call sander_bomb('write_inpfile (qm2_extern_tc_module)', &
'Error opening coordinate file '//crdfile//' for writing', &
'Will quit now')
end if
write(iurun,'(i5,/)') nqmatoms
do i = 1, nqmatoms
write(iurun,'(a2,1x,3f21.16)') &
elementSymbol(qmtypes(i)), &
qmcoords(:,i)
enddo
close(iurun)
! Now write xyz file with point charges
if ( nclatoms > 0 ) then
call write_chgfile( ptcfile, nclatoms, clcoords, tc_nml%debug )
end if
call debug_exit_function( 'write_inpfile', module_name, tc_nml%debug )
if (first_call) then
first_call = .false.
end if
end subroutine write_inpfile
! ---------------------
! Read TeraChem results
! ---------------------
subroutine read_results( datfile, nqmatoms, nclatoms, escf, dxyzqm, dxyzcl,&
dipmom, qmcharges, charge_analysis, do_grad, debug )
implicit none
character(len=*), intent(in) :: datfile
integer, intent(in) :: nqmatoms, nclatoms
_REAL_, intent(out) :: escf, dxyzqm(3,nqmatoms), dxyzcl(3,nclatoms)
logical, intent(in) :: do_grad
integer, intent(in) :: debug
integer :: ios, i, itmp
integer, parameter :: iunit = 351
_REAL_, intent(out) :: dipmom(4,3)
_REAL_, intent(out) :: qmcharges(nqmatoms)
character(len=*), intent(in) :: charge_analysis
character(len=256) :: read_buffer
character(len=19), parameter :: mulliken_charge_file = 'scr/charge_mull.xls'
character, parameter :: tab = achar(9)
call debug_enter_function( 'read_results', module_name, debug )
open(iunit, file=datfile, iostat=ios)
if ( ios /= 0 ) then
call sander_bomb('read_results (qm2_extern_tc_module)', &
'Error opening TeraChem output file '//datfile//' for reading', &
'Will quit now')
end if
do
read (iunit, '(a)', iostat = ios) read_buffer
! End of file; data not found
if (ios < 0 ) then
call sander_bomb('read_results (qm2_extern_tc_module)', &
'Error reading TeraChem output from file '//datfile, &
'("FINAL ENERGY" or "dE/dX" or "MM / Point charge part" not found)')
end if
if ( read_buffer(1:14) == 'FINAL ENERGY: ' ) then
! Read energy
itmp = len_trim(read_buffer)
read (read_buffer(15:itmp-5),*) escf
if ( .not. do_grad ) exit