Firefly and PC GAMESS-related discussion club

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Maryna V. Krasovska
mkrasovska@gmail.com

Thanks for reply.

1. firefly_71g_linux_impi_p4

2. Seems this does not matter.

Intel Core2/ Linux �Firefly version running under Linux.
Running on Intel CPU: �Brand ID �0, Family �6, Model �23, Stepping �6
CPU Brand String � �: �Intel(R) Xeon(R) CPU � � � � � X5460 �@ 3.16GHz
CPU Features � � � �: �CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, MWAIT, EM64T
Data cache size � � : �L1 32 KB, L2 6144 KB, L3 � � 0 KB
max � �# of � cores/package : � 4
max � �# of threads/package : � 4
max � � cache sharing level : � 2
Operating System successfully passed SSE support test.

PARALLEL VERSION (INTEL MPI) RUNNING USING � �8 PROCESSES (NODES)

My run script:
PROG_PATH=/share/apps/firefly/
PROG_BIN=firefly
PROG=$PROG_PATH/$PROG_BIN
SCRATCH=/ptmp/scratch/pbstmp.$PBS_JOBID
MPIEXEC=/opt/mpiexec/bin/mpiexec
source /share/apps/intel/impi/bin/mpivars.sh
cd $SCRATCH
/opt/mpiexec/bin/mpiexec �-v -kill -comm pmi $MPIEXEC -v -kill -comm
pmi $PROG -i $PBS_O_WORKDIR/$1 -o $PBS_O_WORKDIR/$2.log -r -f -ex
$PROG_PATH -b $PROG_PATH -t $SCRATCH/RUN

3.
Input:
$CONTRL MAXIT=100 mplevl=2 inttyp=hondo icut=10 runtyp=gradient d5=1 $END
$SYSTEM MWORDS=250 TIMLIM=100000 async=1 $END
$p2p p2p=.t. xdlb=.t. $end
$mp2 method=1 $end
$scf dirscf=.t. $end
$basis gbasis=n21 ngauss=3 ndfunc=0 $end
$DATA
C60 at PBE
DNH � 2

CARBON � � �6.0 � �0.000000 � 0.699503 � 3.483274
CARBON � � �6.0 � �3.483274 � 0.000000 � 0.699503
CARBON � � �6.0 � �0.699503 � 3.483274 � 0.000000
CARBON � � �6.0 � �1.175728 � 1.426142 � 3.034186
CARBON � � �6.0 � �3.034186 � 1.175728 � 1.426142
CARBON � � �6.0 � �1.426142 � 3.034186 � 1.175727
CARBON � � �6.0 � �2.601870 � 2.307547 � 0.726640
CARBON � � �6.0 � �0.726640 � 2.601870 � 2.307547
CARBON � � �6.0 � �2.307547 � 0.726640 � 2.601870
$END

tail of the log:
FIRST �MP2 ENERGY/GRADIENT TEI HALF-TRANSFORMATION
# OF WORDS AVAILABLE � � �= �249989366
# OF WORDS USED � � � � � = � �4404679
THRESHOLD FOR KEEPING HALF-TRANSFORMED 2E-INTEGRALS = �1.000E-09

OPENING FILE DASORT WITH � �24117 LOGICAL RECORDS OF � 49152 WORDS
DASORT WILL CONTAIN A MAXIMUM OF � 18521856 PHYSICAL RECORDS OF
LENGTH � � �64 WORDS

This works OK with NFS.
I found that setting $system ioflag(30) $end helps with MP2 energy,
but not gradient...

Thanks,
Maryna

On Wed Dec 16 '09 7:41pm, Alex Granovsky wrote
----------------------------------------------
>Dear Maryna,

>could you please provide some more information:

>1. What was the exact archive name (i.e., CPU type, MPI, and linking type) of the Firefly distribution you are using?

>2. How much nodes was used and what was the exact command line string to launch Firefly?

>3. The complete input as well as partial output would be very helpful.

>Regards,
>Alex Granovsky
>
>
>
>On Wed Dec 16 '09 3:01pm, Maryna V. Krasovska wrote
>---------------------------------------------------
>>Dear Dr. Granovsky,

>>I got the following error while trying to perform method 1 MP2 (either
>>energy or gradient) using Lustre-1.8.1 file system for scratch files
>>with �Firefly version 7.1.G, build number 5618.

>>---------------------------------------------------
>>I/O error is :: Interrupted system call

>>TID 29821 caught signal 11, exiting.

>>Dump of registers follows

>>eax :: 0x00000000, edx :: 0x00000001
>>ecx :: 0x64d2fec0, ebx :: 0x64cefe48
>>esi :: 0x56e0f690, edi :: 0x00000011
>>ebp :: 0xffcce050, esp :: 0xffcce000
>>eip :: 0x104a850e, eflags :: 0x00210246

>>cs �:: 0x0023
>>ds �:: 0x002b
>>es �:: 0x002b
>>ss �:: 0x002b
>>fs �:: 0x00d7
>>gs �:: 0x0063

>>Stack backtrace

>>esp :: 0xffcce050, ebp :: 0x00000169, eip :: 0x11b0ee0c
>>---------------------------------------------------

>>dmesg:

>>---------------------------------------------------
>>firefly[31408]: segfault at 0000000000006ca1 rip 00000000555beaf5 rsp
>>00000000ffce564c error 6
>>firefly[32702]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000ff9e2980 error 4
>>firefly[32704]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000ffc51b90 error 4
>>firefly[32703]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000ffa5f940 error 4
>>firefly[328]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000ffc4e950 error 4
>>firefly[330]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000fff8c950 error 4
>>firefly[329]: segfault at 0000000000000004 rip 00000000003b9e33 rsp
>>00000000ff8214c0 error 4
>>---------------------------------------------------

>>The output ends at shell #68 (of 180) of first half-transformation.
>>No special I/O options were activates in input file.
>>NFS works for scratch files on my cluster.
>>Other programs works well with Lustre.

>>Thanks for support!
>>