Difficulties offloading the ccsd calculation with Xeon Phi


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Forum Vet
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)