I'm trying to run a problem in nwchem, but it is failing with what looks like an error in the GA code. The code is being run on Titan (a Cray XK7). I opened this issue with nwchem but they directed me here. I've included an abbreviated log below. Any help would be appreciated.
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
E and Grad of 1UBQ
General Information
-------------------
Number of processors : 960
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 292
Alpha electrons : 146
Beta electrons : 146
No. of orbitals : 848
Alpha orbitals : 424
Beta orbitals : 424
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 424
Number of AO shells : 272
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles
Perturbative correction : none
Max iterations : 100
Residual threshold : 0.10D-02
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-02
EOM-threshold : 0.10D-02
no EOMCCSD initial starts read in
hftype RHF
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: T
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
D4D5: F
Memory Information
------------------
Available GA space size is ********** doubles
Available MA space size is 87250708 doubles
Maximum block size supplied by input
Maximum block size 40 doubles
tile_dim = 40
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 36 doubles 0 1
2 alpha a 37 doubles 36 2
3 alpha a 36 doubles 73 3
4 alpha a 37 doubles 109 4
5 beta a 36 doubles 146 1
6 beta a 37 doubles 182 2
7 beta a 36 doubles 219 3
8 beta a 37 doubles 255 4
9 alpha a 39 doubles 292 9
10 alpha a 40 doubles 331 10
11 alpha a 40 doubles 371 11
12 alpha a 39 doubles 411 12
13 alpha a 40 doubles 450 13
14 alpha a 40 doubles 490 14
15 alpha a 40 doubles 530 15
16 beta a 39 doubles 570 9
17 beta a 40 doubles 609 10
18 beta a 40 doubles 649 11
19 beta a 39 doubles 689 12
20 beta a 40 doubles 728 13
21 beta a 40 doubles 768 14
22 beta a 40 doubles 808 15
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
size_1e 179776
0 ga offset 0 size_xx_perproc 44944mx 4
WRITE TENSOR
filename: /lustre/atlas/scratch/gw6/csc297/nwc_gbe_631g.001024.4515638/nwc_gbe_dat.f1int.0
unit nr: 77
1 ga offset 44944 size_xx_perproc 44944mx 4
file size: 44944
rec_mem (KB): 2048
rec_size: 262144
number of tasks: 1
3 ga offset 134832 size_xx_perproc 44944mx 4
2 ga offset 89888 size_xx_perproc 44944mx 4
Fock matrix recomputed
1-e file size = 179776
1-e file name = .../nwc_gbe_631g.001024.4515638/nwc_gbe_dat.f1int.000000
Cpu & wall time / sec 1.4 1.4
4-electron integrals stored in orbital form
v2 file size = 4882398943
4-index algorithm nr. 15 is used
imaxsize = 45
imaxsize ichop = 0
starting step 1 at 49.00 secs
starting step 2 at 125.62 secs
starting step 3 at 138.14 secs
starting step 4 at 148.25 secs
done step 4 at 162.91 secs
1 ga offset 1220599735 size_xx_perproc 1220599735mx 4
2 ga offset 2441199470 size_xx_perproc 1220599735mx 4
0 ga offset 0 size_xx_perproc 1220599735mx 4
WRITE TENSOR
filename: .../nwc_gbe_631g.001024.4515638/nwc_gbe_dat.v2int.0
unit nr: 178
file size: 1220599735
rec_mem (KB): 2048
rec_size: 262144
number of tasks: 4657
3 ga offset 3661799205 size_xx_perproc 1220599738mx 4
p[1] ERROR [strided_to_subarray_dtype]
stride: 1
stride_array[0]: 8
array_of_sizes[0]: 8
array_of_subsizes[0]: 2095808
p[1] Error forming MPI_Datatype for one-sided strided operation. Check that stride dimensions are compatible with local block dimensions
p[1] count[0]: 2095808 stride[0]: 8
p[1] count[1]: 1
p[1] Error in strided_to_subarray_dtype:MPI_Type_create_subarray
p[1] MPI_Error: Invalid argument, error stack:
MPI_Type_create_subarray(344): MPI_Type_create_subarray(ndims=2, array_of_sizes=0x7fffffff1e50, array_of_subsizes=0x7fffffff1e70, array_of_starts=0x7fffffff1e90, order=57, MPI_BYTE, newtype=0x7fffffff1f14) failed
MPI_Type_create_subarray(113): Argument array_of_subsizes has value 2095808 but must be within [0,8]
p[1] Error in nb_gets_datatype:MPI_Type_commit
p[1] MPI_Error: Invalid datatype, error stack:
PMPI_Type_commit(131): MPI_Type_commit(datatype_p=0x7fffffff1f14) failed
PMPI_Type_commit(90).: Invalid datatype
{1} MPI Error: ../../ga-5.7/comex/src-mpi-pr/comex.c: line 4297: DEFAULT
p[2] ERROR [strided_to_subarray_dtype]
stride: 1
stride_array[0]: 8
array_of_sizes[0]: 8
array_of_subsizes[0]: 2096248
p[2] Error forming MPI_Datatype for one-sided strided operation. Check that stride dimensions are compatible with local block dimensions
p[2] count[0]: 2096248 stride[0]: 8
p[2] count[1]: 1
p[2] Error in strided_to_subarray_dtype:MPI_Type_create_subarray
p[2] MPI_Error: Invalid argument, error stack:
MPI_Type_create_subarray(344): MPI_Type_create_subarray(ndims=2, array_of_sizes=0x7fffffff1e50, array_of_subsizes=0x7fffffff1e70, array_of_starts=0x7fffffff1e90, order=57, MPI_BYTE, newtype=0x7fffffff1f14) failed
MPI_Type_create_subarray(113): Argument array_of_subsizes has value 2096248 but must be within [0,8]
p[2] Error in nb_gets_datatype:MPI_Type_commit
p[2] MPI_Error: Invalid datatype, error stack:
PMPI_Type_commit(131): MPI_Type_commit(datatype_p=0x7fffffff1f14) failed
PMPI_Type_commit(90).: Invalid datatype
{2} MPI Error: ../../ga-5.7/comex/src-mpi-pr/comex.c: line 4297: DEFAULT
Rank 1 [Wed Feb 6 16:20:24 2019] [c4-1c0s4n3] application called MPI_Abort(comm=0x84000002, 472525059) - process 1
Rank 2 [Wed Feb 6 16:20:24 2019] [c4-1c0s4n3] application called MPI_Abort(comm=0x84000002, 539633923) - process 2
p[3] ERROR [strided_to_subarray_dtype]
stride: 1
stride_array[0]: 8
array_of_sizes[0]: 8
array_of_subsizes[0]: 2096688
p[3] Error forming MPI_Datatype for one-sided strided operation. Check that stride dimensions are compatible with local block dimensions
p[3] count[0]: 2096688 stride[0]: 8
p[3] count[1]: 1
p[3] Error in strided_to_subarray_dtype:MPI_Type_create_subarray
p[3] MPI_Error: Invalid argument, error stack:
MPI_Type_create_subarray(344): MPI_Type_create_subarray(ndims=2, array_of_sizes=0x7fffffff1e50, array_of_subsizes=0x7fffffff1e70, array_of_starts=0x7fffffff1e90, order=57, MPI_BYTE, newtype=0x7fffffff1f14) failed
MPI_Type_create_subarray(113): Argument array_of_subsizes has value 2096688 but must be within [0,8]
p[3] Error in nb_gets_datatype:MPI_Type_commit
p[3] MPI_Error: Invalid datatype, error stack:
PMPI_Type_commit(131): MPI_Type_commit(datatype_p=0x7fffffff1f14) failed
PMPI_Type_commit(90).: Invalid datatype
{3} MPI Error: ../../ga-5.7/comex/src-mpi-pr/comex.c: line 4297: DEFAULT
Rank 3 [Wed Feb 6 16:20:24 2019] [c4-1c0s4n3] application called MPI_Abort(comm=0x84000002, 808069379) - process 3
_pmiu_daemon(SIGCHLD): [NID 02263] [c4-1c0s4n3] [Wed Feb 6 16:20:25 2019] PE RANK 2 exit signal Aborted
[NID 02263] 2019-02-06 16:20:25 Apid 19661405: initiated application termination
Application 19661405 exit codes: 134
Application 19661405 exit signals: Killed
Application 19661405 resources: utime ~288s, stime ~1191s, Rss ~1265644, inblocks ~4228739, outblocks ~14931009
jeffhammond
commented
5 years ago
I'm trying to run a problem in nwchem, but it is failing with what looks like an error in the GA code. The code is being run on Titan (a Cray XK7). I opened this issue with nwchem but they directed me here. I've included an abbreviated log below. Any help would be appreciated.