mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-27 21:55:30 -04:00
Merge pull request #1109 from hjjvandam/fix-eaf
Fix for "too many open files error"
This commit is contained in:
commit
1e7228a8cd
4 changed files with 412921 additions and 0 deletions
43
QA/tests/neb-h3/neb-h3.nw
Normal file
43
QA/tests/neb-h3/neb-h3.nw
Normal file
|
|
@ -0,0 +1,43 @@
|
|||
echo
|
||||
memory noverify
|
||||
start mcscf_lih2_sto3g_neb_dat
|
||||
basis
|
||||
* library sto-3g
|
||||
end
|
||||
|
||||
geometry units angstroms print xyz noautosym
|
||||
H 0.0000000000 0.0000000000 3.0
|
||||
H 0.0000000000 0.0000000000 2.254
|
||||
H 0.0000000000 0.0000000000 -3.0
|
||||
end
|
||||
|
||||
geometry endgeom units angstroms print xyz noautosym
|
||||
H 0.0000000000 0.0000000000 3.0
|
||||
H 0.0000000000 0.0000000000 -2.254
|
||||
H 0.0000000000 0.0000000000 -3.0
|
||||
end
|
||||
|
||||
scf
|
||||
rohf
|
||||
nopen 1
|
||||
doublet
|
||||
end
|
||||
|
||||
mcscf
|
||||
active 13
|
||||
actelec 5
|
||||
multiplicity 2
|
||||
end
|
||||
|
||||
neb
|
||||
maxiter 35
|
||||
nbeads 31
|
||||
stepsize 0.10
|
||||
kbeads 0.1
|
||||
freeze1 .true.
|
||||
freezeN .true.
|
||||
end
|
||||
|
||||
task scf energy
|
||||
#task mcscf energy
|
||||
task scf neb ignore
|
||||
222279
QA/tests/neb-h3/neb-h3.out
Normal file
222279
QA/tests/neb-h3/neb-h3.out
Normal file
File diff suppressed because it is too large
Load diff
190596
QA/tests/neb-h3/neb-h3.out-error
Normal file
190596
QA/tests/neb-h3/neb-h3.out-error
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -864,6 +864,9 @@ c write(6,*) ga_nodeid(), 'avail0 ',avail0
|
|||
c write(6,*) ga_nodeid(),': toolarge ',toolarge
|
||||
if(toolarge.gt.0) then
|
||||
nuse=ga_nnodes()
|
||||
if (io_node) then
|
||||
ierr=eaf_close(fd)
|
||||
endif
|
||||
else
|
||||
1025 call ga_sync()
|
||||
if(ierr.ne.0) call errquit('utilscratchavail: eaf_open',ierr,
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue