A help is needed!
0) I encountered a trouble in running CCSD(T) calculations.
The jobs is a CCSD(T) calculations of (H2O)n (n=11) with CCSD(T)/aug-cc-pvdz.
I successfully run up to n=6. But by skipping n=7 - 10, I calculated n=11.
But I failed. I have tried the jobs, changing the number of nodes of the computer systems.
It seems the error is not influenced by the number of nodes. The largest number of nodes I tried is 60.
The last few lines are
_
0:CreateSharedRegion:kr_malloc failed KB=: 1548452
(rank:0 hostname:ccuv1ka.center.ims.ac.jp pid:47810):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/shmem.c:Create_Shared\
_Region():1188 cond:0
The followings are the details.
1) The computer system used and the load module.
SGI UV1000 installed at Research center of computer science (RCCS) in Okazaki (probably known as the
computer center of Institute of Molecular Science)
CPU: intel Xenon E7-8837
576 core
Memory 16GB/core
NWChem was compiled under the following environment
setenv NWCHEM_TOP /home2/users/myaccount/program2012/nwchem-6.1
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /opt/sgi/mpt/mpt-2.05
setenv MPI_LIB /opt/sgi/mpt/mpt-2.05/lib
setenv MPI_INCLUDE /opt/sgi/mpt/mpt-2.05/include
setenv LIBMPI "-lmpi"
setenv CC icc
setenv CXX icpc
setenv FC ifort
setenv F77 ifort
setenv F90 ifort
2) input file
start w11_P4205_ccsd
- from p.27 of manual
memory total 16000 mb
# for ccuv (SGI UV1000 has 16GB/core)
include /home/users/ae6/nw_calc/.def_scratch
charge 0
geometry units angstrom
- insert a xyz file
- geometry units angstrom determined by Sotiris
O -0.89748105 0.19007807 2.41553173
H -0.90291269 -0.78982041 2.22872917
H -1.04785349 0.27853849 3.36471241
O 1.39877181 0.56736651 0.91789436
H 1.81866430 -0.31073616 1.03344319
H 0.62848267 0.55182303 1.52779025
O 0.90206313 0.44181904 -1.82183644
H 1.36993685 1.21679615 -2.16228341
H 1.00082599 0.52185251 -0.84646752
O -0.66287491 -2.36910810 1.73040685
H 0.29520467 -2.46605025 1.57607600
H -1.06049245 -2.53529272 0.85010455
O -1.51520884 -2.61006183 -0.93637255
H -2.20050226 -3.18853328 -1.29294824
H -1.76415373 -1.68198056 -1.22549659
O 1.22769215 -2.37937925 -1.58501744
H 1.21134500 -1.46149368 -1.91660881
H 0.28025260 -2.60853792 -1.49252851
O 2.09334964 -2.12957989 0.91511356
H 1.86835131 -2.29795608 -0.04311880
H 2.88556577 -2.64907069 1.09850351
O -2.34666113 1.60589920 0.37931333
H -1.96192984 1.17886162 1.16585687
H -1.78867173 2.39647873 0.23785913
O -0.61749903 3.81777583 -0.09636677
H 0.32546558 3.58863637 -0.22608917
H -0.84594567 4.37438441 -0.85098537
O 2.05080080 2.91341547 -0.30375456
H 1.99955778 2.13307419 0.29025643
H 2.75249231 3.46685605 0.06100942
O -1.90623274 -0.11951976 -1.69528543
H -2.15309886 0.50202474 -0.96739409
H -1.01011718 0.17690106 -1.93873929
end
basis spherical
H library aug-cc-pvdz
O library aug-cc-pvdz
end
ccsd
MAXITER 100
FREEZE atomic
end
title "CCSD(T) single point"
task CCSD(T)
ccsd; print none; end
scf; print none; end
---
3) The last few lines of the output
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -836.552750653743715
MP2 Corr. energy: -2.488442765580423
Total MP2 energy: -839.041193419324145
****************************************************************************
the segmented parallel ccsd program: 60 nodes
****************************************************************************
level of theory ccsd(t)
number of core 11
number of occupied 44
number of virtual 396
number of deleted 0
total functions 451
number of shells 209
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 100
mxvec = 5
memory 1048351105
IO offset 20.0000000000000
IO error message >End of File
file_read_ga: failing writing to ./w11_P4205_ccsd.t2
Failed reading restart vector from ./w11_P4205_ccsd.t2
Using MP2 initial guess vector
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
0:CreateSharedRegion:kr_malloc failed KB=: 1548452
(rank:0 hostname:ccuv1ka.center.ims.ac.jp pid:47810):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/shmem.c:Create_Shared\
_Region():1188 cond:0
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