Hello,
I am wondering if there are any special considerations to take when running an EOM-CCSD calculation with 25 roots to solve.
My system is relatively small, I have ~ 150 basis functions, and I am running the calculation on a single node with 64 cores and 128 GB of memory. However the calculation fails just before the EOM-CCSD right-hand side iterations begin.
100a (alpha) --- 83a (alpha) 0.1118289896
100a (alpha) --- 91a (alpha) -0.1361817718
101a (alpha) --- 83a (alpha) -0.2961984723
111a (alpha) --- 69a (alpha) -0.1002392376
INITIAL STARTS -----
0:CreateSharedRegion:kr_malloc failed KB=: 166180
(rank:0 hostname:odin29.rutgers.edu pid:21791):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/shmem.c:Create_Shared_Region():1201 cond:0
Last System Error Message from Task 0:: No such file or directory
When I run the calculation requesting fewer roots be solved the calculation terminates normally. I tried changing the memory setting (change the ratio of stack and global), but that didnt help.
I am using NWChem version 6.3. Below is the input file
START myMolecule
memory stack 600 mb heap 100 mb global 1200 mb
geometry units angstroms print xyz autosym
C 7.57510 1.55960 -0.10280
C 6.62530 2.13070 0.73810
C 5.35710 1.58450 0.72750
C 5.05280 0.52580 -0.07470
C 5.97390 -0.06280 -0.91810
C 7.25470 0.47750 -0.92300
N 4.27110 1.94830 1.43260
C 3.25530 1.12250 1.08480
C 3.73820 0.22740 0.14440
C 2.99690 -0.84570 -0.51290
O 3.52350 -1.47120 -1.40490
N 1.70920 -1.14440 -0.13090
C 1.02120 -2.21830 -0.85590
C -0.41540 -2.30320 -0.41920
O -1.30170 -2.39360 -1.23890
N -0.71280 -2.28850 0.92500
C -2.11580 -2.34180 1.35160
C -2.87930 -1.19760 0.73630
O -2.32730 -0.42160 -0.01070
N -4.22240 -1.04780 1.01510
C -5.00190 -0.01040 0.45890
C -6.34380 0.06980 0.79100
C -7.13180 1.07410 0.25630
C -6.57790 2.00110 -0.61090
C -5.23400 1.92650 -0.94300
C -4.44600 0.91970 -0.40830
O -7.35640 2.98420 -1.13490
H 8.60570 1.97410 -0.11930
H 6.87100 2.99250 1.39490
H 5.69850 -0.92670 -1.55990
H 8.02950 0.04040 -1.58870
H 4.22470 2.73690 2.13050
H 2.22310 1.17010 1.49300
H 1.28170 -0.59160 0.65800
H 1.07120 -2.00340 -1.94480
H 1.53620 -3.17950 -0.64360
H 0.09730 -2.23860 1.59740
H -2.55400 -3.30890 1.02430
H -2.15700 -2.27200 2.45970
H -4.66480 -1.74450 1.67070
H -6.78900 -0.67270 1.48730
H -8.20840 1.13620 0.52320
H -4.78930 2.67210 -1.63630
H -3.36920 0.85830 -0.67470
H -6.95520 3.66360 -1.76870
end
BASIS
* library sto-3g
END
SCF
SINGLET
RHF
END
TCE
CCSD
DIPOLE
FREEZE CORE ATOMIC
TILESIZE 15
DIIS 8
EOMSOL 2
NROOTS 25
thresh 1.0d-5
END
set tce:thresheom 1.0d-4
TASK TCE ENERGY
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