Gary
The problem with your input file is that is using a different (older) NWChem implementation of the CCSD(T) method that has been ported to the Intel MIC hardware yet.
As described in the documentation at
http://nwchemgit.github.io/index.php/Release66:TCE#CCSD.28T.29_and_MRCCSD.28T.29_implementat...
only the CCSD(T) and MRCCSD(T) part of the TCE NWChem module have been ported to the Intel MIC HW.
Here is the input file you will need to use
start n2
geometry
symmetry d2h
n 0 0 0.542
end
basis spherical
n library cc-pvtz
end
tce
ccsd(t)
tilesize 24
freeze core
2eorb
2emet 15
thresh 1.d+5
end
set tce:nts t
task tce
Here is a snippet of the output file. When the (T) of CCSD(T) starts, can see the Offload Report monitoring data movement.
0: ---------------------------------------------------------
0: Iter Residuum Correlation Cpu Wall
0: ---------------------------------------------------------
0: NEW TASK SCHEDULING
0: CCSD_T1_NTS --- OK
0: CCSD_T2_NTS --- OK
0: 1 0.1917830793683 -0.4023820724643 14.6 0.9
0: -----------------------------------------------------------------
0: Iterations converged
0: CCSD correlation energy / hartree = -0.402382072464322
0: CCSD total energy / hartree = -109.382986731335805
0:
0: Singles contributions
0:
0: Doubles contributions
0: CCSD(T)
0: Using plain CCSD(T) code
0: [Offload] [MIC 0] [File] ccsd_t.f
0: [Offload] [MIC 0] [Line] 1557
0: [Offload] [MIC 0] [Tag] Tag 2
0: [Offload] [HOST] [Tag 2] [CPU Time] 0.007342(seconds)
0: [Offload] [MIC 0] [Tag 2] [MIC Time] 0.000077(seconds)
0:
0: [Offload] [MIC 0] [File] ccsd_t.f
0: [Offload] [MIC 0] [Line] 1557
0: [Offload] [MIC 0] [Tag] Tag 3
0: [Offload] [HOST] [Tag 3] [CPU Time] 0.004298(seconds)
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