Compiling NWChem Advice....

I doubt it is really due to the compiler problem. As indicated by the following output (NWChem built with Intel 10.1.025 and MKL 10.1 and MPICH), maybe it has something to with MPI. The same MPI library works for Molpro and other programs.

 

                                NWChem SCF Module

                                -----------------

                       WO3 1A1 C3v B3LYP/aug-cc-pVDZ(-PP)

 ao basis        = "ao basis"

 functions       =   123

 atoms           =     4

 closed shells   =    19

 open shells     =     0

 charge          =   0.00

 wavefunction    = RHF

 input vectors   = atomic

 output vectors  = ./wo3.1a1.c3v.tddft.b3lyp.ad.movecs

 use symmetry    = T

 symmetry adapt  = T

Summary of "ao basis" -> "ao basis" (spherical)

------------------------------------------------------------------------------

      Tag                 Description            Shells   Functions and Types

---------------- ------------------------------  ------  ---------------------

O                        aug-cc-pVDZ                9       23   4s3p2d

W                       user specified             16       54   5s5p4d2f

     Symmetry analysis of basis

     --------------------------

       a'         74

       a"         49

p2_26088: p4_error: net_recv read: probable EOF on socket: 1
p4_26092: p4_error: net_recv read: probable EOF on socket: 1
p1_26087: p4_error: net_recv read: probable EOF on socket: 1
Last System Error Message from Task 0:: Inappropriate ioctl for device
rm_l_2_26091: (1.585938) net_send: could not write to fd=7, errno = 32
p3_26090: p4_error: net_recv read: probable EOF on socket: 1
rm_l_1_26089: (1.589844) net_send: could not write to fd=6, errno = 32

   p4_error: latest msg from perror: Bad file descriptor

rm_l_5_26096: (1.582031) net_send: could not write to fd=11, errno = 9
rm_l_5_26096: p4_error: net_send write: -1
rm_l_3_26093: (1.585938) net_send: could not write to fd=8, errno = 32
rm_l_4_26095: (1.585938) net_send: could not write to fd=9, errno = 32
[0] MPI Abort by user Aborting program !
0:Child process terminated prematurely, status=: 11
(rank:0 hostname:n13 pid:26015):ARMCI DASSERT fail. signaltrap.c:SigChldHandler():167 cond:0
[0] Aborting program!
p0_26015: p4_error: : 0
p3_26090: (7.585938) net_send: could not write to fd=8, errno = 32
p0_26015: (11.617188) net_send: could not write to fd=4, errno = 32
mpiexec: Warning: task 0 exited with status 1.