I have experienced different kinds of errors when I use different 2emet settings on the latest checked out source code.
If I use default 2emet setting (1) , it runs out of memory
If I use 2emet 2 or 3, it crashed with segmentation fault...
Anything greater than 3, will be considered invalid 2emet (seems someone taken out 2emet=4 recently, must I set 2eorb to use 2emet option greater than 3 ?)
2-e (intermediate) file size = 99291110400
2-e (intermediate) file name = ./benzene.v2i.001
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Here is my input.
echo
memory stack 5000 mb heap 100 mb global 27000 mb noverify
start benzene
scratch_dir /home/chiensh/scratch/junk
print "task time" "ga stats" "ma stats"
geometry
SYMMETRY c1
C 0.00000 1.40272 0.00000
H 0.00000 2.49029 0.00000
C -1.21479 0.70136 0.00000
H -2.15666 1.24515 0.00000
C -1.21479 -0.70136 0.00000
H -2.15666 -1.24515 0.00000
C 0.00000 -1.40272 0.00000
H 0.00000 -2.49029 0.00000
C 1.21479 -0.70136 0.00000
H 2.15666 -1.24515 0.00000
C 1.21479 0.70136 0.00000
H 2.15666 1.24515 0.00000
end
basis cartesian
* library aug-cc-pvtz
end
driver
clear
end
scf
singlet
#VECTORS HCORE
THRESH 1.0e-9
maxiter 90
end
ccsd
maxiter 100
TOL2E 10e-12
FREEZE atomic
end
TCE
FREEZE atomic
ccsd(t)
idiskx 1
2emet 3
thresh 1.0e-12
io eaf
tilesize 30
attilesize 40
END
set tce:read_integrals F F F F
set ccsd:use_trpdrv_nb T
set ccsd:use_ccsd_omp T
set ccsd:use_trpdrv_omp T
#task ccsd(t) energy
task tce energy
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