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updates #1043

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merged 2 commits into from
Nov 16, 2024
Merged

updates #1043

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8e95d44
fix for flang open error
edoapra Nov 16, 2024
af30d2c
added oniom2 QA test to validate 8e95d44da9937223df2d1e19cb5037c8cb0c…
edoapra Nov 16, 2024
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15 changes: 15 additions & 0 deletions src/stepper/stpr_gen_aux.F
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Original file line number Diff line number Diff line change
Expand Up @@ -395,10 +395,13 @@ subroutine stpr_put_genat_restart(rank,hess,grad0,
logical dipole_okay !< [Input] Should the dipole derivative be
!< stored?
logical lopen !< Is the file open?
logical does_it_exist !< Does the file exist
c
integer iatom_start, ixyz_start
integer iflag_grad0
integer dipole_there
integer iostat
character*256 io_errmsg
c
if (ga_nodeid().ne.0) then
write(luout,*)' non-master node called me ',ga_nodeid()
Expand Down Expand Up @@ -432,6 +435,18 @@ subroutine stpr_put_genat_restart(rank,hess,grad0,
inquire(unit=69,opened=lopen)
if (lopen) call errquit("stpr_put_genat_restart: unit 69 should "
& //"be closed at this point",0,UERR)
inquire(file=FILEATR,exist=does_it_exist)
if(.not.does_it_exist) then
open(unit=69, file=FILEATR,
I iostat=iostat,
& iomsg=io_errmsg)
if(iostat.ne.0)
W write(6,*) ga_nodeid(),' open iomsg WARNING: ',io_errmsg
close(unit=69,iostat=iostat,
& iomsg=io_errmsg)
if(iostat.ne.0)
W write(6,*) ga_nodeid(),' close iomsg WARNING: ',io_errmsg
endif
open(unit=69,file=FILEATR,
& form='unformatted',
& access='sequential',
Expand Down
1 change: 1 addition & 0 deletions travis/run_qas.sh
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Expand Up @@ -164,6 +164,7 @@ fi
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs xe-zora-mp-so
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs oniom2
if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_scanl
Expand Down