Hi,
I'm wanting to do an MP2 energy calculation on an ROHF starting point, and the TCE module seems to consistently fails with various errors, no matter how I vary the memory, algorithm and IO settings. Any help would be much appreciated. I'm running nwchem 6.1.1. I've appended my input file and also my output error.
Cheers,
Andrew
INPUT:
start
memory stack 1000 mb heap 500 mb global 2000 mb
basis SPHERICAL
* library STO3G
end
geometry noautoz noautosym
Mn 0.0 0.0 0.0
N 1.963319 0.0 0.0
C 2.769515 1.117594 0.0
N 2.388384 2.388384 0.0
C 4.165968 0.704005 0.0
C 5.36092 1.425703 0.0
H 5.351885 2.511198 0.0
C 6.553234 0.704372 0.0
H 7.501597 1.234817 0.0
C 2.769515 1.117594 0.0
C 4.165968 0.704005 0.0
C 5.36092 1.425703 0.0
H 5.351885 2.511198 0.0
C 6.553234 0.704372 0.0
H 7.501597 1.234817 0.0
N 0.0 1.963319 0.0
C 1.117594 2.769515 0.0
N 2.388384 2.388384 0.0
C 0.704005 4.165968 0.0
C 1.425703 5.36092 0.0
H 2.511198 5.351885 0.0
C 0.704372 6.553234 0.0
H 1.234817 7.501597 0.0
C 1.117594 2.769515 0.0
C 0.704005 4.165968 0.0
C 1.425703 5.36092 0.0
H 2.511198 5.351885 0.0
C 0.704372 6.553234 0.0
H 1.234817 7.501597 0.0
N 1.963319 0.0 0.0
C 2.769515 1.117594 0.0
N 2.388384 2.388384 0.0
C 4.165968 0.704005 0.0
C 5.36092 1.425703 0.0
H 5.351885 2.511198 0.0
C 6.553234 0.704372 0.0
H 7.501597 1.234817 0.0
C 2.769515 1.117594 0.0
C 4.165968 0.704005 0.0
C 5.36092 1.425703 0.0
H 5.351885 2.511198 0.0
C 6.553234 0.704372 0.0
H 7.501597 1.234817 0.0
N 0.0 1.963319 0.0
C 1.117594 2.769515 0.0
N 2.388384 2.388384 0.0
C 0.704005 4.165968 0.0
C 1.425703 5.36092 0.0
H 2.511198 5.351885 0.0
C 0.704372 6.553234 0.0
H 1.234817 7.501597 0.0
C 1.117594 2.769515 0.0
C 0.704005 4.165968 0.0
C 1.425703 5.36092 0.0
H 2.511198 5.351885 0.0
C 0.704372 6.553234 0.0
H 1.234817 7.501597 0.0
end
charge 0
scf
ROHF
doublet
vectors input HCORE
tol2e 1e9
sym off
adapt off
maxiter 200
end
task scf energy
tce
scf
mp2
freeze atomic
io eaf
tilesize 5
attilesize 10
end
task tce energy
OUTPUT:
Global files accessible by all nodes assumed
Parallel file system coherency ......... OK
Integral file = ./test2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 0 Max. records in file = ********
No. of bits per label = 8 No. of bits per value = 64
#quartets = 8.066D+06 #integrals = 3.107D+07 #direct = 0.0% #cached =100.0%
Fock matrix recomputed
1e file size = 68450
1e file name = ./test2.f1
Cpu & wall time / sec 124.6 128.7
tce_ao2e: fast2e=1
halftransformed integrals in memory
2e (intermediate) file size = 496817356
2e (intermediate) file name = ./test2.v2i

put_block: eaf problem 5


current input line :
85: task tce energy


An error occured while trying to read or write to disk space

For more information see the NWChem manual at http://www.nwchemsw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:put_block: eaf problem:: 5
