QM/MM Error in NWChem 6.1.1

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Just Got Here
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Posts 4
NWChem Developers,

I get a strange error "nga_get_common:nga_get_common: ARRAY NOT ACTIVE:: 1" when running NWChem 6.1.1 "task qmmm dft energy" on a 19750 atom system with a 34 atom quantum region. Some other posts said this was associated with something not added to the GA cache that should have been. That's tough for me to diagnose, since I don't know what it was asking for. By the time this thing crashes, though, "asn.aoints.0" has already been generated. It's also crashing on the very first call to "grid_sicrho".

It's especially puzzling, since I confirmed the qmmm examples in the QA tests run using nwchem version 6.1.1. I also had another successful run with this system using NWChem version 6.0. I did, however, just notice that my ~100k HOH atoms were not carried through from the prepare stage in either of those runs.

Best,
--David M. Rogers Mar 12th 9:14 am Local Time

      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:        -885.06168147

      Non-variational initial energy
      ------------------------------

 Total energy =    -895.223944
 1-e energy   =   -3913.428868
 2-e energy   =    1657.136800
 HOMO         =      -0.304701
 LUMO         =       0.035291

   Time after variat. SCF:     32.4
   Time prior to 1st pass:     32.4

 Integral file          = ./asn.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    32766
 Max. records in memory =        0    Max. records in file   = ********
 No. of bits per label  =       16    No. of bits per value  =       64


 #quartets = 1.707D+07 #integrals = 2.518D+08 #direct =  0.0% #cached =100.0%


Breakpoint 1, ARMCI_Error (msg=0x7fff5fbf6d30 "0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:", code=1) at ../../ga-5-1/armci/src/common/armci.c:208208         armci_die(msg,code);(gdb) bt#0  ARMCI_Error (msg=0x7fff5fbf6d30 "0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:", code=1) at ../../ga-5-1/armci/src/common/armci.c:208#1  0x00000001029e46c7 in pnga_error (string=0x7fff5fbf76d0 "nga_get_common: ARRAY NOT ACTIVE", icode=1) at ../ga-5-1/global/src/global.util.c:358#2  0x0000000102a04bc6 in ngai_get_common (g_a=1, lo=0x7fff5fbf78a0, hi=0x7fff5fbf7890, buf=0x122ce9200, ld=0x7fff5fbf7c30, field_off=0, field_size=-1, nbhandle=0x0) at ../ga-5-1/global/src/onesided.c:1144#3  0x0000000102a0a254 in pnga_get (g_a=1, lo=0x7fff5fbf78a0, hi=0x7fff5fbf7890, buf=0x122ce9200, ld=0x7fff5fbf7
c30) at ../ga-5-1/global/src/onesided.c:1641#4  0x0000000102996dae in ga_get_ (g_a=0x1042343a8, ilo=0x7fff5fbf7c78, ihi=0x7fff5fbf7c68, jlo=0x7fff5fbf7c48, jhi=0x7fff5fbf7c40, buf=0x122ce9200, ld=0x7fff5fbf7c30) at ../ga-5-1/global/src/fapi.c:1157#5  0x00000001002bb303 in xc_rhogen_ ()
#6  0x000000010032a173 in grid_sicrho (nqpts=814, mbf_ao=72, cetobfr={4.9406564584124654e-324}, wmax=0.010362661
841784807, rho={0}, delrho={0}, grad=true, ibf_ao={1}, iniz={1}, ifin={15}, chi_ao={3.3683180050669558e-48}, del
chi_ao={7.5643092023563264e-47}, rchi_atom={62.909044637780688}, rdelchi_atom={279.71067038751568}, rdens_atom={
2.3722619462209771}, fmat={-0.051455637672315549}, pmat={0.0017834347078423693}, bmat={-4.5214484448938135e-08},
 vect1={0}, delrho_sig={1.3375492780776471e-05}, tau={-0.2473099095743195}, ttau={7.4150637291014823}, kske=fals
e) at grid_sic.F:129
#7  0x0000000100350df0 in grid_quadv0b_ ()#8  0x0000000100351ac1 in grid_quadvc_ ()#9  0x000000010033d81f in grid_loop (dogradient=false, nops=-6154003636774690602, oprint=false, grad=true, g_dens={-987}, dosympts=false, sub4=true, largenode=false, grid_written=true, ncoef_max=36, natoms=36, nqtot=0, iniz=
{1}, ifin={15}, rho={0}, delrho={0}, hess={-9.8422396302271219e-05}, qwght={4.0037407255661083e-08}, qxyz={{-15.036593096275571, -45.756728317848719, -30.093488782598598}}, xyz={{-11.487644280200939, -41.0920916060157, -29.893575401957342}}, iscr={88}, nscr=174991, expo={0.16127780000000014}, ccoef={0.098281717431381116}, bmat={-4.5214484448938135e-08}, fmat={-0.051455637672315549}, pmat={0.0017834347078423693}, rq={42.751278288210735}, rdens_atom={2.3722619462209771}, cetobfr={4.9406564584124654e-324}, ibf_ao={1}, bp={0.99999999999774403}, rchi_atom={62.909044637780688}, rdelchi_atom={279.71067038751568}, ex=0, ec=0, amat={1.5206342975771681e-06}, cmat={0}, g_vxc={-981}, amat2={0}, cmat2={0}, nmat=1, do_scf=true, do_cpks_l=false, do_cpks_r=false, do_nmrks_r=false, tmat={0}, l3d=false, triplet=false, tau={-0.2473099095743195}, ttau={7.4150637291014823}, kske=false, mmat={0}, mmat2={0}, iqat={1}, qsh={{49, 1, 12}}, aqbuf={{-11.487690257720368, -41.092129687646995, -29.893617253721608, 3.2983904719482768e-13}}, rij=0, rho_int=0, func={2.1449837647845931e-314}, d_qwght={2.1449837647845931e-314}, rq0={2.144
9837647845931e-314}, hh={2.1449837647845931e-314}, ppp={2.1449837647845931e-314}, ff={2.1449837647845931e-314}, zzz={2.1449837647845931e-314}, drhonuc={2.1449837647845931e-314}, ddelrhonuc={2.1449837647845931e-314}, d2scr={2.1449837647845931e-314}, force={2.1449837647845931e-314}, acc_ao_gauss=2.1449837647845931e-314, do_force=140734799776992, do_hess=140734799776992, ldew=140734799776992, gradchi=140734799776992, hesschi=140734799776992, der3c
hi=140734799776992, oactive={140734799776992}, iandex={23081225392}, max_at_bf=23081225392, curatoms={2308122539
2}, g_rhs={23081225392}, nbf_ao_mxnbf_ce2=23081225392, nactive=23081225392) at grid_loop.F:226
#10 0x00000001003461d3 in grid_quadvw_ ()#11 0x000000010034d65f in grid_quadv0_gen_ ()
#12 0x000000010034e0e9 in grid_quadv0_ ()
#13 0x00000001002690fe in xc_getv (rtdb=0, exc={-23.010649183314733, 0}, ecoul=1790.8460084437716, nexc=1, ivxc_
opt=0, g_xcinv=4623507967449235456, g_dens={-987, -987}, g_vxc={-984, -981, 2337475325004377711, 140}, iolgc=tru
e, g_wght=4340053656, g_xyz=37, g_nq=37, wght_ga=false, rho_n=0, rdens_atom={2.3722619462209771}, cetobfr={{1, 1
5}}, natoms=36) at xc_getv.F:363
#14 0x00000001001f3a2d in dft_fockbld (rtdb=0, natoms=36, ntotel=134, g_fock=-985, g_focks={-983, 14073479979000
0}, g_dens={-987, -987}, g_vxc={-984, -981, 2337475325004377711, 140}, g_movecs={-988, 2314885530818453536}, g_x
cinv=4623507967449235456, g_tmp=-984, g_nq=37, g_wght=4340053656, g_xyz=37, iwhat_max=0, ivcoul_opt=0, nexc=1, i
vxc_opt=0, wght_ga=false, n_batch=4581863301234470453, n3c_int=-4645499826790270147, n3c_dbl=4601043840, n_semi_
bufs=4580300546751248090, fd=257, iolgc=true, evals={64332486, 75264}, rdens_atom={2.3722619462209771}, dd3ceri=
{0}, ii3cwhat={1}, cetobfr={1}, iter=0, ecore=-3917.9892257392471, ecoul=1790.8460084437716, exc={-23.0106491833
14733, 0}, rho_n=0, ldmix=false, test_sic=0, exact_pot=0, ecoul_aux={0, 2.1435061488237376e-314}, dif_lamda=6.95
32229750434683e-310, totsic=0.0020336047850303385, i_degen={37, 37}, g_rho_exact=140734799789104, g_tmp_exact=43
40053657, g_addit_exact=0, n_levels={-4642304446769453349, 4571118271296026499}, act_levels=1, oprint_time=false
, g_zora_sf={140734799789056}, g_frozemb={0}) at dft_fockbld.F:263
#15 0x00000001001eb049 in dft_scf (rtdb=0, etold=0, enuc=1353.0132328173247, ivcoul_opt=0, ivxc_opt=0, iter=0, g
_dens={-987, -987}, g_dens_at={-986, -4592266062164944812}, g_movecs={-988, 2314885530818453536}, g_vxc={-984, -
981, 2337475325004377711, 140}, g_fock=-985, g_svecs=-989, svals={0.002197143543344238}, g_xcinv=462350796744923
5456, g_s=-990, lcdft=false, nconstr=0) at dft_scf.F:990
#16 0x00000001001e5713 in dft_main0d (rtdb=0) at dft_main0d.F:583
#17 0x000000010040cc71 in nwdft (rtdb=0) at nwdft.F:274
#18 0x000000010040bc57 in dft_energy (rtdb=0) at nwdft.F:18
#19 0x000000010000cdcc in task_energy_doit (rtdb=0, theory=Cannot access memory at address 0x7fff5fbfd100
) at task_energy.F:251
#20 0x0000000101119239 in qmmm_energy_gradient (rtdb=0, do_grad=false) at task_qmmm_gradient.F:215
#21 0x0000000101144c67 in task_qmmm_energy_sp (rtdb=0) at task_qmmm_energy.F:1105
#22 0x000000010113e6df in task_qmmm_energy (rtdb=0) at task_qmmm_energy.F:67
#23 0x000000010000c348 in task_energy (rtdb=0) at task_energy.F:71
#24 0x000000010001a311 in task (rtdb=0) at task.F:340
#25 0x0000000100001a45 in MAIN__ ()
#26 0x0000000102ac380c in main (argc=2, argv=0x7fff5fbfe368) at ../../../gcc-4.4.4/libgfortran/fmain.c:21

(gdb) continue
0:0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:: 1
(rank:0 hostname:sanj2009-116-39.sandia.gov pid:77924):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Bad file descriptor
[sanj2009-116-39.sandia.gov:77924] MPI_ABORT invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 with errorcode 1

Program exited with code 01.

Forum Vet
Threads 9
Posts 1389
SIC?
David,
Are you using the SIC keyword in the DFT section?
if this is the case, could you please try to resubmit without the SIC keyword?

Thanks, Edo

Just Got Here
Threads 3
Posts 4
Nope
No, the input dies not contain sic. I'll email you a QA-test case.

md
 system asn_en
noshake solute
end

basis "ao basis"
 * library "6-31G*"
end

dft
iterations 100
end

qmmm
eatoms 0.0
mm_charges exclude all
end

task qmmm dft energy

qmmm
eatoms 0.0
mm_charges expand all
end

task qmmm dft energy


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