Merge pull request #1109 from hjjvandam/fix-eaf

Fix for "too many open files error"
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Edoardo Aprà 2025-04-09 17:39:16 -07:00 committed by GitHub
commit 1e7228a8cd
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4 changed files with 412921 additions and 0 deletions

43
QA/tests/neb-h3/neb-h3.nw Normal file
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@ -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

File diff suppressed because it is too large Load diff

File diff suppressed because it is too large Load diff

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@ -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,