problem in calculating mulliken charge

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Hi Madam/Sir

I met a problem, when I used NWChem to calculate Mulliken charge.

My input file is as following:

title "tequil 300K vo-2+.xyz + 74 water aimdmm simulation"

start water-v2+-cpmd

memory 2200 mb

permanent_dir /work/alexandrov/zhenjiang/cubic-model-13/V2+/V2+-production-mulliken-charge-2
scratch_dir /work/alexandrov/zhenjiang/cubic-model-13/V2+/V2+-production-mulliken-charge-2

charge 2
GEOMETRY center noautosym noautoz print xyz
 SYSTEM crystal
lat_a 13.0
lat_b 13.0
lat_c 13.0
alpha 90.0
beta 90.0
gamma 90.0
END
V -0.267692307692 -0.045038461538 0.161230769231
O 0.108461538462 0.020776923077 0.461538461538
H 0.073230769231 -0.010223076923 0.405230769231
H 0.105384615385 -0.034900000000 -0.490153846154
O 0.479538461538 0.136538461538 0.022784615385
H 0.431769230769 0.078461538462 0.019584615385
H 0.470692307692 0.181692307692 -0.028084615385
O -0.142692307692 0.049361538462 0.220461538462
H -0.150769230769 0.124615384615 0.219384615385
H -0.074269230769 0.031761538462 0.218461538462
O -0.046030769231 0.378230769231 0.063300000000
H -0.073476923077 0.339384615385 0.007276153846
H -0.089230769231 0.434000000000 0.084615384615
O -0.123923076923 -0.212692307692 0.438923076923
H -0.177230769231 -0.200000000000 0.388153846154
H -0.136461538462 -0.163846153846 0.491769230769
O 0.355230769231 0.486307692308 0.418307692308
H 0.326461538462 -0.493230769231 0.357000000000
H 0.430769230769 0.476076923077 0.412538461538
O 0.080769230769 0.082230769231 -0.172692307692
H 0.134615384615 0.045853846154 -0.203384615385
H 0.043161538462 0.118461538462 -0.228846153846
O 0.065238461538 -0.023346153846 0.203615384615
H 0.072892307692 -0.042207692308 0.133384615385
H 0.057107692308 -0.088384615385 0.242461538462
O -0.355461538462 0.025500000000 -0.110846153846
H -0.371769230769 -0.020361538462 -0.165307692308
H -0.411076923077 0.024569230769 -0.062961538462
O -0.222923076923 0.259461538462 0.233230769231
H -0.158538461538 0.265615384615 0.196000000000
H -0.205923076923 0.280153846154 0.305230769231
O 0.155230769231 -0.099846153846 -0.364692307692
H 0.135230769231 -0.166461538462 -0.350307692308
H 0.199923076923 -0.077615384615 -0.311461538462
O -0.115846153846 -0.450307692308 0.149692307692
H -0.078769230769 -0.468076923077 0.211153846154
H -0.187769230769 -0.426615384615 0.167615384615
O -0.439461538462 -0.371615384615 0.314769230769
H -0.437076923077 -0.307769230769 0.354307692308
H 0.488153846154 -0.389769230769 0.309846153846
O 0.370000000000 -0.216615384615 -0.150307692308
H 0.302461538462 -0.242923076923 -0.129153846154
H 0.390076923077 -0.272461538462 -0.198923076923
O -0.319615384615 0.325538461538 -0.430769230769
H -0.247846153846 0.317846153846 -0.446769230769
H -0.316384615385 0.364000000000 -0.364307692308
O -0.164538461538 0.298538461538 0.427307692308
H -0.115615384615 0.246307692308 0.449923076923
H -0.133000000000 0.360769230769 0.400461538462
O 0.371076923077 -0.030576923077 0.031615384615
H 0.405384615385 -0.087230769231 0.002670769231
H 0.304692307692 -0.035223076923 0.003963846154
O 0.308384615385 -0.273769230769 0.134153846154
H 0.263461538462 -0.334538461538 0.156307692308
H 0.341846153846 -0.304153846154 0.070707692308
O -0.354923076923 -0.044300000000 -0.304153846154
H -0.354692307692 0.017884615385 -0.343230769231
H -0.417692307692 -0.082384615385 -0.317846153846
O -0.445615384615 0.144000000000 -0.404461538462
H -0.457692307692 0.126230769231 -0.475692307692
H -0.405307692308 0.207307692308 -0.411384615385
O 0.026807692308 0.178461538462 -0.460153846154
H 0.051176923077 0.115076923077 -0.499846153846
H 0.069800000000 0.224615384615 -0.495538461538
O 0.373153846154 -0.353384615385 -0.446846153846
H 0.429384615385 -0.375615384615 -0.403000000000
H 0.368538461538 -0.414769230769 -0.498846153846
O 0.433846153846 -0.434615384615 -0.021169230769
H 0.440384615385 -0.491000000000 0.027084615385
H 0.461076923077 -0.466461538462 -0.083538461538
O 0.144384615385 -0.139461538462 0.030130769231
H 0.196615384615 -0.183000000000 0.061169230769
H 0.118692307692 -0.171461538462 -0.031638461538
O 0.377692307692 0.271538461538 0.320230769231
H 0.385153846154 0.314230769231 0.379307692308
H 0.398000000000 0.312153846154 0.262923076923
O -0.046523076923 0.218538461538 -0.273461538462
H -0.011346153846 0.220615384615 -0.346384615385
H -0.009707692308 0.283076923077 -0.244538461538
O 0.442076923077 0.126000000000 -0.210461538462
H 0.452230769231 0.131461538462 -0.284923076923
H 0.493846153846 0.078615384615 -0.189153846154
O -0.381538461538 -0.291615384615 -0.010161538462
H -0.449461538462 -0.324307692308 -0.029061538462
H -0.337846153846 -0.301692307692 -0.067915384615
O 0.304461538462 0.303384615385 -0.028846153846
H 0.299846153846 0.329692307692 -0.100076923077
H 0.327769230769 0.232384615385 -0.030553846154
O -0.342153846154 0.406307692308 0.113307692308
H -0.337846153846 0.476000000000 0.145923076923
H -0.294615384615 0.368307692308 0.154846153846
O 0.281000000000 0.214923076923 -0.411923076923
H 0.221923076923 0.163384615385 -0.406538461538
H 0.330000000000 0.175538461538 -0.454307692308
O 0.495692307692 0.439230769231 -0.207153846154
H -0.434923076923 0.429384615385 -0.180230769231
H 0.458076923077 0.376923076923 -0.222461538462
O 0.091923076923 0.462615384615 0.452000000000
H 0.129846153846 0.403076923077 0.431769230769
H 0.075438461538 0.447153846154 -0.477769230769
O 0.151923076923 0.424692307692 0.015207692308
H 0.088538461538 0.403923076923 0.046407692308
H 0.205615384615 0.373230769231 0.017515384615
O -0.160538461538 0.002640000000 0.450076923077
H -0.115846153846 0.053069230769 0.417846153846
H -0.180307692308 0.046146153846 -0.489076923077
O 0.068238461538 0.388769230769 -0.177846153846
H 0.124384615385 0.364307692308 -0.212769230769
H 0.088538461538 0.390846153846 -0.105000000000
O -0.034800000000 -0.290307692308 0.062892307692
H -0.061615384615 -0.348615384615 0.098692307692
H 0.021007692308 -0.251461538462 0.088692307692
O 0.319461538462 0.356615384615 -0.241000000000
H 0.296307692308 0.430307692308 -0.253307692308
H 0.289153846154 0.313846153846 -0.293153846154
O 0.154538461538 0.276307692308 0.370615384615
H 0.113230769231 0.275538461538 0.310153846154
H 0.227076923077 0.281846153846 0.355923076923
O -0.243538461538 0.484769230769 -0.250538461538
H -0.249615384615 0.446153846154 -0.188230769231
H -0.169615384615 0.482923076923 -0.265923076923
O -0.197846153846 -0.196230769231 0.181307692308
H -0.237615384615 -0.257923076923 0.183615384615
H -0.136307692308 -0.214384615385 0.145307692308
O 0.169000000000 -0.343230769231 0.410230769231
H 0.118769230769 -0.387846153846 0.447076923077
H 0.212538461538 -0.321384615385 0.464076923077
O -0.355230769231 0.099076923077 0.152153846154
H -0.406153846154 0.123615384615 0.099692307692
H -0.327769230769 0.160846153846 0.183000000000
O 0.294615384615 0.049176923077 0.250923076923
H 0.300230769231 0.119384615385 0.271000000000
H 0.224153846154 0.039461538462 0.243230769231
O -0.403384615385 -0.116692307692 0.091076923077
H -0.457769230769 -0.133230769231 0.138538461538
H -0.383230769231 -0.185461538462 0.054715384615
O 0.266923076923 -0.018930769231 -0.196307692308
H 0.296923076923 -0.086153846154 -0.185384615385
H 0.328384615385 0.023269230769 -0.202615384615
O -0.223846153846 -0.397692307692 0.475461538462
H -0.213769230769 -0.451000000000 -0.475615384615
H -0.211846153846 -0.333384615385 -0.495230769231
O -0.054153846154 0.495384615385 -0.349307692308
H -0.011661538462 0.467692307692 -0.298461538462
H -0.037653846154 -0.435076923077 -0.360230769231
O -0.267615384615 -0.317923076923 -0.174230769231
H -0.238384615385 -0.278769230769 -0.231692307692
H -0.262923076923 -0.390153846154 -0.193461538462
O -0.018815384615 -0.302461538462 -0.137923076923
H -0.085384615385 -0.314846153846 -0.165692307692
H -0.024361538462 -0.301461538462 -0.065238461538
O 0.057146153846 -0.192000000000 0.307384615385
H 0.104076923077 -0.221923076923 0.350923076923
H -0.009561538462 -0.194538461538 0.338615384615
O -0.201307692308 -0.007846153846 0.009238461538
H -0.253384615385 0.005789230769 -0.046530769231
H -0.150230769231 -0.040376923077 -0.033238461538
O -0.474615384615 0.118000000000 0.346384615385
H -0.434538461538 0.078846153846 0.293153846154
H 0.498000000000 0.182846153846 0.320692307692
O 0.249692307692 -0.452076923077 -0.318692307692
H 0.201923076923 -0.413846153846 -0.273153846154
H 0.282615384615 -0.407076923077 -0.361846153846
O 0.385615384615 0.030930769231 0.468384615385
H 0.315538461538 0.026246153846 0.446307692308
H 0.417615384615 0.053576923077 0.405923076923
O -0.185538461538 -0.174615384615 -0.327000000000
H -0.173230769231 -0.128615384615 -0.270000000000
H -0.246000000000 -0.146307692308 -0.356076923077
O -0.434923076923 0.429076923077 0.431538461538
H -0.398000000000 0.390769230769 0.485384615385
H -0.394076923077 0.484538461538 0.405000000000
O -0.466923076923 -0.179538461538 0.391384615385
H 0.480692307692 -0.150769230769 0.338230769231
H -0.488615384615 -0.174692307692 0.466384615385
O 0.422384615385 -0.133461538462 0.218230769231
H 0.369692307692 -0.188307692308 0.203307692308
H 0.386307692308 -0.066384615385 0.209307692308
O 0.032415384615 -0.295461538462 -0.341923076923
H 0.035907692308 -0.284615384615 -0.270153846154
H -0.010138461538 -0.244307692308 -0.367307692308
O 0.435923076923 0.406461538462 0.113923076923
H -0.490153846154 0.395384615385 0.106000000000
H 0.405923076923 0.363615384615 0.062946153846
O 0.496153846154 -0.355615384615 -0.270769230769
H -0.442923076923 -0.316307692308 -0.246000000000
H -0.482384615385 -0.424000000000 -0.268538461538
O -0.332461538462 -0.035423076923 0.318846153846
H -0.381769230769 -0.079538461538 0.353538461538
H -0.277615384615 -0.015030769231 0.361692307692
O -0.178153846154 0.127000000000 -0.382153846154
H -0.135615384615 0.164384615385 -0.335000000000
H -0.237230769231 0.110076923077 -0.344076923077
O -0.298538461538 -0.375923076923 0.166692307692
H -0.347153846154 -0.372230769231 0.221846153846
H -0.337692307692 -0.366076923077 0.104692307692
O -0.082076923077 0.478615384615 0.344153846154
H -0.019030769231 0.467076923077 0.383384615385
H -0.111384615385 -0.466846153846 0.383153846154
O 0.010892307692 0.238230769231 0.200153846154
H 0.034015384615 0.175769230769 0.164153846154
H 0.001461538462 0.291000000000 0.152538461538
O 0.201615384615 -0.445692307692 0.201307692308
H 0.171307692308 -0.480846153846 0.141846153846
H 0.152153846154 -0.428692307692 0.250230769231
O 0.014615384615 0.086153846154 0.036930769231
H -0.049415384615 0.055323076923 0.020200000000
H 0.044676923077 0.105153846154 -0.029307692308
O 0.484384615385 -0.120846153846 -0.412230769231
H 0.452769230769 -0.062561538462 -0.441076923077
H 0.434923076923 -0.171076923077 -0.398615384615
O -0.054153846154 -0.082692307692 -0.127692307692
H -0.009323076923 -0.034446153846 -0.165538461538
H -0.025130769231 -0.148846153846 -0.138538461538
O 0.199153846154 -0.345076923077 -0.117846153846
H 0.235461538462 -0.379000000000 -0.062923076923
H 0.130153846154 -0.358153846154 -0.113461538462
O -0.138769230769 0.194923076923 -0.103846153846
H -0.164923076923 0.128000000000 -0.084615384615
H -0.105076923077 0.187230769231 -0.169000000000
O -0.298769230769 0.345692307692 -0.116307692308
H -0.308230769231 0.364076923077 -0.040538461538
H -0.248923076923 0.295230769231 -0.109000000000
end

set nwpw:cif_filename water74_vo2+_cmpd

nwpw
  lmbfgs
xc pbe96
cutoff 30.0
mult 4
ewald_rcut 3.0
ewald_ncut 9
end

Basis
vanadium library "aug-cc-pVTZ Diffuse"
oxygen library "aug-cc-pVTZ Diffuse"
hydrogen library cc-pvdz
end


DFT
 rodft
cgmin
grid xfine
mult 4
mulliken
print "mulliken ao"
end

task dft


The failure showed in the output file is as following:

NWChem DFT Module
-----------------


               tequil 300K  vo-2+.xyz + 74 water aimdmm simulation




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
vanadium aug-cc-pVTZ Diffuse 5 35 1s1p1d1f1g
oxygen aug-cc-pVTZ Diffuse 4 20 1s1p1d1f
hydrogen cc-pvdz 3 5 2s1p


 Caching 1-el integrals
nwdft: Problem with system type 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




2:2:nwdft: Problem with system type:: -1
(rank:2 hostname:c2321.tusker.hcc.unl.edu pid:62094):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




3:3:nwdft: Problem with system type:: -1
(rank:3 hostname:c2321.tusker.hcc.unl.edu pid:62095):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




4:4:nwdft: Problem with system type:: -1
(rank:4 hostname:c2321.tusker.hcc.unl.edu pid:62096):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




5:5:nwdft: Problem with system type:: -1
(rank:5 hostname:c2321.tusker.hcc.unl.edu pid:62097):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




6:6:nwdft: Problem with system type:: -1
(rank:6 hostname:c2321.tusker.hcc.unl.edu pid:62098):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




7:7:nwdft: Problem with system type:: -1
(rank:7 hostname:c2321.tusker.hcc.unl.edu pid:62099):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




8:8:nwdft: Problem with system type:: -1
(rank:8 hostname:c2321.tusker.hcc.unl.edu pid:62100):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




9:9:nwdft: Problem with system type:: -1
(rank:9 hostname:c2321.tusker.hcc.unl.edu pid:62105):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0

           General Information
-------------------
SCF calculation type: DFT
Wavefunction type: restricted open shell.
No. of atoms  : 223
No. of electrons : 761
Alpha electrons : 382
Beta electrons : 379
Charge  : 2
Spin multiplicity: 4
nwdft: Problem with system type 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:
1:1:nwdft: Problem with system type:: -1
(rank:1 hostname:c2321.tusker.hcc.unl.edu pid:62093):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
         Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 2255
number of shells: 745
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04

             XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local

            Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
V 1.35 160 29.0 1454
O 0.60 100 40.0 1454
H 0.35 100 38.0 1202
Grid pruning is: on
Number of quadrature shells: 22360
Spatial weights used: Erf1

         Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.

                   Damping( 0%)  Levelshifting(0.5)       DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters


     Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08

------------------------------------------------------------------------
nwdft: Problem with system type 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
272: task dft
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




0:0:nwdft: Problem with system type:: -1
(rank:0 hostname:c2321.tusker.hcc.unl.edu pid:62092):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0


MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




32:32:nwdft: Problem with system type:: -1
(rank:32 hostname:c2517.tusker.hcc.unl.edu pid:6546):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




48:48:nwdft: Problem with system type:: -1
(rank:48 hostname:c2517.tusker.hcc.unl.edu pid:6578):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




49:49:nwdft: Problem with system type:: -1
(rank:49 hostname:c2517.tusker.hcc.unl.edu pid:6580):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




50:50:nwdft: Problem with system type:: -1
(rank:50 hostname:c2517.tusker.hcc.unl.edu pid:6582):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




52:52:nwdft: Problem with system type:: -1
(rank:52 hostname:c2517.tusker.hcc.unl.edu pid:6586):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




55:55:nwdft: Problem with system type:: -1
(rank:55 hostname:c2517.tusker.hcc.unl.edu pid:6592):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




58:58:nwdft: Problem with system type:: -1
(rank:58 hostname:c2517.tusker.hcc.unl.edu pid:6598):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




59:59:nwdft: Problem with system type:: -1
(rank:59 hostname:c2517.tusker.hcc.unl.edu pid:6600):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




60:60:nwdft: Problem with system type:: -1
(rank:60 hostname:c2517.tusker.hcc.unl.edu pid:6602):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




61:61:nwdft: Problem with system type:: -1
(rank:61 hostname:c2517.tusker.hcc.unl.edu pid:6604):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




62:62:nwdft: Problem with system type:: -1
(rank:62 hostname:c2517.tusker.hcc.unl.edu pid:6606):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




63:63:nwdft: Problem with system type:: -1
(rank:63 hostname:c2517.tusker.hcc.unl.edu pid:6608):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




10:10:nwdft: Problem with system type:: -1
(rank:10 hostname:c2517.tusker.hcc.unl.edu pid:6507):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




11:11:nwdft: Problem with system type:: -1
(rank:11 hostname:c2517.tusker.hcc.unl.edu pid:6508):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




13:13:nwdft: Problem with system type:: -1
(rank:13 hostname:c2517.tusker.hcc.unl.edu pid:6510):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




16:16:nwdft: Problem with system type:: -1
(rank:16 hostname:c2517.tusker.hcc.unl.edu pid:6514):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




17:17:nwdft: Problem with system type:: -1
(rank:17 hostname:c2517.tusker.hcc.unl.edu pid:6516):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




18:18:nwdft: Problem with system type:: -1
(rank:18 hostname:c2517.tusker.hcc.unl.edu pid:6518):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




19:19:nwdft: Problem with system type:: -1
(rank:19 hostname:c2517.tusker.hcc.unl.edu pid:6520):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




20:20:nwdft: Problem with system type:: -1
(rank:20 hostname:c2517.tusker.hcc.unl.edu pid:6522):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




21:21:nwdft: Problem with system type:: -1
(rank:21 hostname:c2517.tusker.hcc.unl.edu pid:6524):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




22:22:nwdft: Problem with system type:: -1
(rank:22 hostname:c2517.tusker.hcc.unl.edu pid:6525):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




23:23:nwdft: Problem with system type:: -1
(rank:23 hostname:c2517.tusker.hcc.unl.edu pid:6528):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




24:24:nwdft: Problem with system type:: -1
(rank:24 hostname:c2517.tusker.hcc.unl.edu pid:6530):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




25:25:nwdft: Problem with system type:: -1
(rank:25 hostname:c2517.tusker.hcc.unl.edu pid:6532):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




26:26:nwdft: Problem with system type:: -1
(rank:26 hostname:c2517.tusker.hcc.unl.edu pid:6534):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




27:27:nwdft: Problem with system type:: -1
(rank:27 hostname:c2517.tusker.hcc.unl.edu pid:6536):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




28:28:nwdft: Problem with system type:: -1
(rank:28 hostname:c2517.tusker.hcc.unl.edu pid:6538):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




29:29:nwdft: Problem with system type:: -1
(rank:29 hostname:c2517.tusker.hcc.unl.edu pid:6540):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




30:30:nwdft: Problem with system type:: -1
(rank:30 hostname:c2517.tusker.hcc.unl.edu pid:6542):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




31:31:nwdft: Problem with system type:: -1
(rank:31 hostname:c2517.tusker.hcc.unl.edu pid:6544):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




33:33:nwdft: Problem with system type:: -1
(rank:33 hostname:c2517.tusker.hcc.unl.edu pid:6548):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




34:34:nwdft: Problem with system type:: -1
(rank:34 hostname:c2517.tusker.hcc.unl.edu pid:6550):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




35:35:nwdft: Problem with system type:: -1
(rank:35 hostname:c2517.tusker.hcc.unl.edu pid:6552):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




36:36:nwdft: Problem with system type:: -1
(rank:36 hostname:c2517.tusker.hcc.unl.edu pid:6554):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




37:37:nwdft: Problem with system type:: -1
(rank:37 hostname:c2517.tusker.hcc.unl.edu pid:6556):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




38:38:nwdft: Problem with system type:: -1
(rank:38 hostname:c2517.tusker.hcc.unl.edu pid:6557):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




39:39:nwdft: Problem with system type:: -1
(rank:39 hostname:c2517.tusker.hcc.unl.edu pid:6560):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




40:40:nwdft: Problem with system type:: -1
(rank:40 hostname:c2517.tusker.hcc.unl.edu pid:6562):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




41:41:nwdft: Problem with system type:: -1
(rank:41 hostname:c2517.tusker.hcc.unl.edu pid:6564):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




42:42:nwdft: Problem with system type:: -1
(rank:42 hostname:c2517.tusker.hcc.unl.edu pid:6566):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




43:43:nwdft: Problem with system type:: -1
(rank:43 hostname:c2517.tusker.hcc.unl.edu pid:6568):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




44:44:nwdft: Problem with system type:: -1
(rank:44 hostname:c2517.tusker.hcc.unl.edu pid:6570):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




45:45:nwdft: Problem with system type:: -1
(rank:45 hostname:c2517.tusker.hcc.unl.edu pid:6572):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




46:46:nwdft: Problem with system type:: -1
(rank:46 hostname:c2517.tusker.hcc.unl.edu pid:6574):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




47:47:nwdft: Problem with system type:: -1
(rank:47 hostname:c2517.tusker.hcc.unl.edu pid:6576):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




51:51:nwdft: Problem with system type:: -1
(rank:51 hostname:c2517.tusker.hcc.unl.edu pid:6584):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




53:53:nwdft: Problem with system type:: -1
(rank:53 hostname:c2517.tusker.hcc.unl.edu pid:6588):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




56:56:nwdft: Problem with system type:: -1
(rank:56 hostname:c2517.tusker.hcc.unl.edu pid:6594):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




57:57:nwdft: Problem with system type:: -1
(rank:57 hostname:c2517.tusker.hcc.unl.edu pid:6596):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




12:12:nwdft: Problem with system type:: -1
(rank:12 hostname:c2517.tusker.hcc.unl.edu pid:6509):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




14:14:nwdft: Problem with system type:: -1
(rank:14 hostname:c2517.tusker.hcc.unl.edu pid:6511):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




15:15:nwdft: Problem with system type:: -1
(rank:15 hostname:c2517.tusker.hcc.unl.edu pid:6512):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
nwdft:                          Problem with system type                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:




54:54:nwdft: Problem with system type:: -1
(rank:54 hostname:c2517.tusker.hcc.unl.edu pid:6589):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0


I don't know how to do. Thanks to anyone who can give guidance or help.

Best wishes,
Zhen Jiang

Gets Around
Threads 1
Posts 165
Your problem is that you are combining input options for the plane wave code with the Gaussian basis set code. Your geometry is set up for a periodic calculation and you specify parameters for the plane wave code in the "nwpw" block. However, then you also specify parameters for the Gaussian basis set code with the "dft" block and specify Gaussian basis sets for your calculation with the "basis" block. And you invoke the Gaussian basis set code with the directive "task dft".

If you want to do a periodic calculation, then you don't need the "dft" and "basis" blocks in your input and you need to invoke the plane wave code with the appropriate task directive (e.g. task pspw). See also http://www.nwchem-sw.org/index.php/Release66:Plane-Wave_Density_Functional_Theory#Mulliken... for how to calculate Mulliken charges in the plane wave code.

If you want to use Gaussian basis sets, then you cannot specify periodic boundary conditions for your geometry, i.e. remove the "system" block within the "geometry" block.

An additional note, two of the hydrogen atoms in your geometry input have coordinates like
H -0.**************.123615384615 0.099692307692
you will want to fix that before running your calculation.


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