I did series of Coupled Cluster testing calculations of FH2 using two nodes connected with infiniband, with 12 cores and 48GB memory per node.
For rather small basis and tasks, such as UCCSDT/avdz and UCCSD/vtz, everything is OK, but for tasks requiring more than 500MB memory occurs the problem.
The input file is :
start fh2
scratch_dir ./tmp
memory heap 300 mb stack 300 mb global 3000 mb
geometry units au
H -0.466571969 0.000000000 -3.498280516
H 0.624505061 0.000000000 -2.532671944
F -0.008378972 0.000000000 0.319965748
end
basis noprint
* library cc-pvdz # or aug-cc-pvdz or others
end
SCF
semidirect
DOUBLET
UHF
THRESH 1.0e-10
TOL2E 1.0e-10
END
TCE
SCF
CCSD # or CCSDT or CCSDTQ
END
TASK TCE ENERGY
When I do UCCSD/avtz calculations, the Hartree Fock part is OK, but terminated at CC as below:
Memory Information
------------------
Available GA space size is 9437161950 doubles
Available MA space size is 78639421 doubles
Maximum block size 36 doubles
tile_dim = 35
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a' 5 doubles 0 1
2 alpha a" 1 doubles 5 2
3 beta a' 4 doubles 6 3
4 beta a" 1 doubles 10 4
5 alpha a' 34 doubles 11 5
6 alpha a' 34 doubles 45 6
7 alpha a" 31 doubles 79 7
8 beta a' 34 doubles 110 8
9 beta a' 35 doubles 144 9
10 beta a" 31 doubles 179 10
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = ./tmp/fh2.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 15 Max. records in file = 2287
No. of bits per label = 8 No. of bits per value = 64
#quartets = 1.396D+05 #integrals = 8.008D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 12 moved= 15 time= 0.0
Fock matrix recomputed
1-e file size = 12706
1-e file name = ./tmp/fh2.f1
Cpu & wall time / sec 0.2 1.1
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 279803475
2-e (intermediate) file name = ./tmp/fh2.v2i
Cpu & wall time / sec 1.8 2.3
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 119972997
2-e file name = ./tmp/fh2.v2
Cpu & wall time / sec 10.0 10.5
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 6
t1 file size = 678
t1 file name = ./tmp/fh2.t1
t1 file handle = -998
T2-number-of-boxes 38
t2 file size = 368230
t2 file name = ./tmp/fh2.t2
t2 file handle = -995
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
0: error ival=4
(rank:0 hostname:compute-10-15.local pid:19142):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
12: error ival=4
(rank:12 hostname:compute-10-1.local pid:9867):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
rank 0 in job 8 i10-15_52820 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
For UCCSDTQ/vdz calculations, it terminated at the third iteration of CC:
2-e file size = 386290
2-e file name = ./tmp/fh2.v2
Cpu & wall time / sec 0.4 0.4
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 6
t1 file size = 140
t1 file name = ./tmp/fh2.t1
t1 file handle = -998
T2-number-of-boxes 38
t2 file size = 14660
t2 file name = ./tmp/fh2.t2
t2 file handle = -995
t3 file size = 1160539
t3 file name = ./tmp/fh2.t3
2: WARNING:armci_set_mem_offset: offset changed 794624 to 9244672
3: WARNING:armci_set_mem_offset: offset changed 0 to 8450048
6: WARNING:armci_set_mem_offset: offset changed 794624 to 8450048
8: WARNING:armci_set_mem_offset: offset changed 794624 to 8450048
13: WARNING:armci_set_mem_offset: offset changed 0 to -620834816
t4 file size = 78188214
t4 file name = ./tmp/fh2.t4
CCSDTQ iterations
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
1 0.2682660632262 -0.1813353786615 86.8 89.1
2 0.0920127385001 -0.1943555090903 87.5 89.9
0: error ival=4
(rank:0 hostname:compute-10-15.local pid:19656):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
12: error ival=4
(rank:12 hostname:compute-10-1.local pid:10202):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)
application called MPI_Abort(comm=0x84000003, 1) - process 0
rank 0 in job 13 i10-15_52820 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
If only one node was used everything is also OK. It seems that the actually available memory becomes limited if parallel with multiple nodes.
I also checked the maximum shared memory, which is nearly 36GB:
cat /proc/sys/kernel/shmmax
37976435712
The compiling setenvs are:
setenv LARGE_FILES TRUE
setenv LIB_DEFINES "-DDFLT_TOT_MEM=16777216"
setenv NWCHEM_TOP /work2/nwchem-6.1.1
setenv NWCHEM_TARGET LINUX64
setenv ENABLE_COMPONENT yes
setenv TCGRSH /usr/bin/ssh
setenv USE_MPI "y"
setenv USE_MPIF "y"
setenv USE_MPIF4 "y"
setenv MPI_LOC /work2/intel/impi/4.1.0.024/intel64
setenv MPI_LIB ${MPI_LOC}/lib
setenv MPI_INCLUDE ${MPI_LOC}/include
setenv LIBMPI "-lmpigf -lmpigi -lmpi_ilp64 -lmpi"
setenv IB_HOME /usr
setenv IB_INCLUDE $IB_HOME/include
setenv IB_LIB $IB_HOME/lib64
setenv IB_LIB_NAME "-libverbs -libumad -lpthread -lrt"
setenv ARMCI_NETWORK OPENIB
setenv PYTHONHOME /usr
setenv PYTHONVERSION 2.4
setenv USE_PYTHON64 "y"
setenv CCSDTQ yes
setenv CCSDTLR yes
setenv NWCHEM_MODULES "all python"
setenv MKLROOT /work1/soft/intel/mkl/10.1.2.024
setenv BLASOPT "-L${MKLROOT}/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
setenv FC "ifort -i8 -I${MKLROOT}/include"
setenv CC "icc -DMKL_ILP64 -I${MKLROOT}/include"
setenv MSG_COMMS MPI
How can I deal with this error? Did anyone get the similar problem?
Any suggestions are welcome.
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