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,
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.
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