A segmentation Violation error in the frequency analysis

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Dear developers and users,

I have a trouble of the frequency analysis.
When I calculate the frequencies by the NWChem6.1.1, I met following error:

 HESSIAN: the one electron contributions are done in      56.7s
 8:Segmentation Violation error, status=: 11
 (rank:8 hostname:r2i2n1 pid:25699):ARMCI DASSERT fail.
 ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0


Is this my mistake in the compiling of the NWChem6.1.1 or any bug in GA?
How can I overcome this error?

I used 32 nodes for this calculations. Each node has 8core and 24GB-memory.
The my bashrc, input, output, and error are shown below.
Please give me any suggestion.

My best,
Mikiya

/********** my .bashrc *****************************************/
  export LARGE_FILES=TRUE
  export USE_NOFSCHEK=TRUE
  export LIB_DEFINES="-DDFLT_TOT_MEM=312500000"
  export TCGRSH=/usr/bin/ssh
  export NWCHEM_TOP=/path/to/nwchem-6.1.1-src
  export NWCHEM_TARGET=LINUX64
  export NWCHEM_MODULES=all
  export USE_MPI="y"
  export USE_MPIF="y"
  export USE_MPIF4=y
  export MPI_LOC="/opt/sgi/mpt/mpt-1.26"
  export MPI_LIB="$MPI_LOC/lib"
  export MPI_INCLUDE="$MPI_LOC/include"
  export LIBMPI="-lmpi"
  export IB_HOME="/usr"
  export IB_INCLUDE="$IB_HOME/include"
  export IB_LIB="$IB_HOME/lib64"
  export IB_LIB_NAME="-libumad -lpthread -libcm -libcommon -libdm -libdmcom -libmad -libmscli -libverbs"
  export ARMCI_NETWORK="OPENIB"
  PATH="$PATH:/path/to/nwchem-6.1.1-src/bin/LINUX64"
/********** end of my .bashrc ***********************************/


/********** input ***********************************************/
title "freq"
start freq
permanent_dir /path/to/perm
scratch_dir   /path/to/scr
echo
memory stack 250 heap 250 total 2300 mb noverify
ecce_print /path/to/perm/ecce.out

geometry units angstroms print xyz noautoz noautosym
   C        1.67678        2.92501       -0.20588
   H        3.29225        3.58084       -2.21245
   C        2.36994        4.15528       -2.25798
   C        1.37719        3.92784       -1.29483
   C        0.18575        4.65349       -1.36745
   H       -0.59869        4.48753       -0.63873
   C       -0.00580        5.60112       -2.37577
   H       -0.93446        6.16362       -2.40909
   C        0.98985        5.82671       -3.32703
   H        0.83918        6.56358       -4.11140
   C        2.18199        5.09848       -3.26677
   H        2.96150        5.26300       -4.00591
   C        2.71297        3.39561        0.83104
   C        2.13265        4.10820        2.06403
   H        3.39994        4.06991        0.30640
   H        3.30524        2.54180        1.17528
   C        1.11249        5.19775        1.73909
   H        2.97303        4.53464        2.63052
   H        1.66088        3.36584        2.71951
   C        0.67332        5.96755        2.98215
   H        0.22744        4.74707        1.28527
   H        1.50817        5.89847        0.99527
   C       -0.42158        6.97583        2.66040
   H        1.52633        6.48533        3.44228
   H        0.29833        5.27531        3.75071
   O       -0.92118        7.09427        1.56688
   O       -0.86049        7.77833        3.66796
   C       -0.30671        7.65955        4.98046
   C       -1.32441        0.08248        2.72611
   C       -2.51699       -0.68222        2.40482
   C       -2.25584       -2.06970        2.73836
   C       -0.90454       -2.15544        3.26560
   C       -0.33363       -0.82101        3.25668
   C        1.01322       -0.63353        2.92801
   C        1.84054       -1.78223        2.61034
   C        1.29590       -3.06680        2.62778
   C       -0.10622       -3.25703        2.95648
   C       -0.62399       -4.31613        2.11246
   C       -1.92109       -4.23232        1.60297
   C       -2.75307       -3.08693        1.92166
   C       -3.53175       -2.75551        0.74057
   C       -3.78337       -1.41980        0.42206
   C       -3.26420       -0.36435        1.27161
   C       -2.85003        0.73139        0.41329
   C       -3.11097        0.36163       -0.95550
   C       -3.68804       -0.97012       -0.95648
   C       -3.34745       -1.87610       -1.96116
   C       -3.09102       -3.26441       -1.63134
   C       -3.17984       -3.69624       -0.30663
   C       -2.18583       -4.61062        0.22628
   C       -1.14538       -5.06234       -0.58611
   C        0.20329       -5.15501       -0.05588
   C        0.46002       -4.78704        1.26618
   C        1.64674       -4.01877        1.58821
   C        2.53667       -3.65059        0.57856
   C        3.10983       -2.31757        0.56835
   C        2.76538       -1.39562        1.56242
   C        2.52305       -0.00649        1.22974
   C        2.63161        0.41505       -0.08601
   C        2.93425       -0.54557       -1.11671
   C        3.19572       -1.88148       -0.80437
   C        2.68130       -2.94017       -1.65482
   C        2.27139       -4.03635       -0.79719
   C        1.12630       -4.77166       -1.10802
   C        0.34780       -4.43974       -2.28918
   C       -1.05531       -4.61863       -1.96578
   C       -2.00715       -3.73498       -2.47780
   C       -1.59474       -2.63713       -3.33034
   C       -2.41724       -1.48453       -3.00628
   C       -1.85534       -0.20756       -2.99773
   C       -2.20422        0.73627       -1.95308
   C       -1.02683        1.51335       -1.62907
   C        0.07269        1.03979       -2.48788
   C       -0.45327       -0.02263       -3.32140
   C        0.33298       -1.13322       -3.64585
   C       -0.24648       -2.46400       -3.64426
   C        0.74415       -3.38508       -3.11342
   C        1.93361       -2.62090       -2.78750
   C        1.67155       -1.23100       -3.11788
   C        2.15825       -0.21306       -2.29427
   C        1.36870        0.95797       -2.00529
   C        1.77997        1.48471       -0.67299
   C        0.57085        2.01764        0.26738
   C       -0.79428        1.89116       -0.31729
   C       -1.69720        1.45967        0.71762
   C       -0.92062        1.13093        1.89589
   C        0.47247        1.35834        1.60209
   C        1.42286        0.47224        2.08652
   H       -0.83868        8.39112        5.59236
   H        0.76560        7.89040        4.98667
   H       -0.46364        6.65532        5.39252
end

basis
  * library 6-31G*
end

dft
  xc b3lyp
  iterations 500
  mult 1
  mulliken
  direct
  grid nodisk
  disp
end

freq
end

set cphf:maxiter 5000
task dft frequencies
/********** end of input ***********************************************/



/********** output (only end of the output) **********************/
 moments of inertia (a.u.)
 ------------------
       57037.762002443786       -3372.745462462348         608.413541005880
       -3372.745462462348       28627.072114425089       -4577.605750694407
         608.413541005880       -4577.605750694407       53641.815447304318

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      0.000000   -235.000000   -235.000000    470.000000

     1   1 0 0      1.151343      0.575672      0.575672      0.000000
     1   0 1 0      0.770524      0.385262      0.385262      0.000000
     1   0 0 1      1.074699      0.537350      0.537350      0.000000

     2   2 0 0   -306.360601  -3362.935962  -3362.935962   6419.511324
     2   1 1 0     14.071515   -912.436667   -912.436667   1838.944849
     2   1 0 1      1.839389    150.468257    150.468257   -299.097126
     2   0 2 0   -310.347098 -10859.985236 -10859.985236  21409.623374
     2   0 1 1     12.541433  -1252.984474  -1252.984474   2518.510381
     2   0 0 2   -291.138771  -4302.742644  -4302.742644   8314.346517


 HESSIAN: the one electron contributions are done in      56.7s

8:Segmentation Violation error, status=: 11
(rank:8 hostname:r2i2n1 pid:25699):ARMCI DASSERT fail.
../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0

/********** end of output **********************/


/********** error ************************************/
MPI: dplace use detected, MPI_DSM_... environment variables ignored
68: WARNING:armci_set_mem_offset: offset changed 0 to -840604082176
70: WARNING:armci_set_mem_offset: offset changed 0 to -840604082176
100: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
101: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
71: WARNING:armci_set_mem_offset: offset changed 0 to -840604082176
65: WARNING:armci_set_mem_offset: offset changed 0 to -840604082176
66: WARNING:armci_set_mem_offset: offset changed 0 to -840604082176
102: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
103: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
97: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
98: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
99: WARNING:armci_set_mem_offset: offset changed 0 to -825318395904
87: WARNING:armci_set_mem_offset: offset changed 0 to -314496434176
20: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
81: WARNING:armci_set_mem_offset: offset changed 0 to -314496434176
21: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
172: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
237: WARNING:armci_set_mem_offset: offset changed 0 to -372268929024
22: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
174: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
239: WARNING:armci_set_mem_offset: offset changed 0 to -372268929024
23: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
17: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
18: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
133: WARNING:armci_set_mem_offset: offset changed 0 to -798651314176
175: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
19: WARNING:armci_set_mem_offset: offset changed 0 to -122991869952
233: WARNING:armci_set_mem_offset: offset changed 0 to -372268929024
134: WARNING:armci_set_mem_offset: offset changed 0 to -798651314176
169: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
170: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
171: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
204: WARNING:armci_set_mem_offset: offset changed 0 to -544812630016
41: WARNING:armci_set_mem_offset: offset changed 0 to -332763480064
173: WARNING:armci_set_mem_offset: offset changed 0 to -778564468736
129: WARNING:armci_set_mem_offset: offset changed 0 to -798651314176
206: WARNING:armci_set_mem_offset: offset changed 0 to -544812630016
36: WARNING:armci_set_mem_offset: offset changed 0 to -525139320832
52: WARNING:armci_set_mem_offset: offset changed 0 to -192595902464
43: WARNING:armci_set_mem_offset: offset changed 0 to -332763480064
212: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
76: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
130: WARNING:armci_set_mem_offset: offset changed 0 to -798651314176
37: WARNING:armci_set_mem_offset: offset changed 0 to -525139320832
53: WARNING:armci_set_mem_offset: offset changed 0 to -192595902464
137: WARNING:armci_set_mem_offset: offset changed 0 to -198267416576
213: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
77: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
131: WARNING:armci_set_mem_offset: offset changed 0 to -798651314176
39: WARNING:armci_set_mem_offset: offset changed 0 to -525139320832
55: WARNING:armci_set_mem_offset: offset changed 0 to -192595902464
196: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
214: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
78: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
220: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
105: WARNING:armci_set_mem_offset: offset changed 0 to -1071506280448
180: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
35: WARNING:armci_set_mem_offset: offset changed 0 to -525139320832
148: WARNING:armci_set_mem_offset: offset changed 0 to -134619017216
49: WARNING:armci_set_mem_offset: offset changed 0 to -192595902464
197: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
215: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
79: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
221: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
106: WARNING:armci_set_mem_offset: offset changed 0 to -1071506280448
181: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
149: WARNING:armci_set_mem_offset: offset changed 0 to -134619017216
51: WARNING:armci_set_mem_offset: offset changed 0 to -192595902464
188: WARNING:armci_set_mem_offset: offset changed 0 to -119153709056
198: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
209: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
73: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
222: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
60: WARNING:armci_set_mem_offset: offset changed 0 to -578041569280
228: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
177: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
150: WARNING:armci_set_mem_offset: offset changed 0 to -134619017216
191: WARNING:armci_set_mem_offset: offset changed 0 to -119153709056
92: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
199: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
124: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
210: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
74: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
223: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
229: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
178: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
147: WARNING:armci_set_mem_offset: offset changed 0 to -134619017216
186: WARNING:armci_set_mem_offset: offset changed 0 to -119153709056
94: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
193: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
244: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
126: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
211: WARNING:armci_set_mem_offset: offset changed 0 to -358660759552
25: WARNING:armci_set_mem_offset: offset changed 0 to -1134393982976
75: WARNING:armci_set_mem_offset: offset changed 0 to -809051795456
217: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
230: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
116: WARNING:armci_set_mem_offset: offset changed 0 to -447307653120
179: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
95: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
194: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
245: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
127: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
218: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
231: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
182: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
89: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
195: WARNING:armci_set_mem_offset: offset changed 0 to -502945882112
246: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
121: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
219: WARNING:armci_set_mem_offset: offset changed 0 to -803595927552
225: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
183: WARNING:armci_set_mem_offset: offset changed 0 to -236596162560
90: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
247: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
122: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
226: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
91: WARNING:armci_set_mem_offset: offset changed 0 to -125541937152
241: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
123: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
227: WARNING:armci_set_mem_offset: offset changed 0 to -360282554368
242: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
125: WARNING:armci_set_mem_offset: offset changed 0 to -666564329472
252: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
243: WARNING:armci_set_mem_offset: offset changed 0 to -898720796672
253: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
254: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
255: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
249: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
250: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
251: WARNING:armci_set_mem_offset: offset changed 0 to -824088825856
153: WARNING:armci_set_mem_offset: offset changed 0 to -128954937344
4: WARNING:armci_set_mem_offset: offset changed 0 to -958984671232
7: WARNING:armci_set_mem_offset: offset changed 0 to -958984671232
2: WARNING:armci_set_mem_offset: offset changed 0 to -958984671232
3: WARNING:armci_set_mem_offset: offset changed 0 to -958984671232
1: WARNING:armci_set_mem_offset: offset changed 0 to -958984671232
9: WARNING:armci_set_mem_offset: offset changed 0 to -255072264192
12: WARNING:armci_set_mem_offset: offset changed 0 to -255072264192
161: WARNING:armci_set_mem_offset: offset changed 0 to -260539080704
Last System Error Message from Task 8:: Numerical result out of range
MPI: Global rank 8 is aborting with error code 11.
     Process ID: 25699, Host: r2i2n1, Program:
/pass/to/nwchem-6.1.1-src/bin/LINUX64/nwchem

MPI: --------stack traceback-------
MPI: Attaching to program: /proc/25699/exe, process 25699
MPI: done.
MPI: [Thread debugging using libthread_db enabled]
MPI: [New Thread 0x40200940 (LWP 25720)]
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI: done.
MPI:
MPI: warning: no loadable sections found in added symbol-file
system-supplied DSO at 0x7fff29fff000
MPI: 0x00002ada4013588f in waitpid () from /lib64/libpthread.so.0
MPI: (gdb) #0  0x00002ada4013588f in waitpid () from /lib64/libpthread.so.0
MPI: #1  0x00002ada3fd54ccc in mpi_sgi_system (command=<value optimized out>)
MPI:     at sig.c:98
MPI: #2  MPI_SGI_stacktraceback (command=<value optimized out>) at sig.c:353
MPI: #3  0x00002ada3fce0472 in print_traceback (ecode=11) at abort.c:168
MPI: #4  0x00002ada3fce05e4 in PMPI_Abort (comm=<value optimized out>,
MPI:     errorcode=11) at abort.c:59
MPI: #5  0x0000000002c01431 in armci_msg_abort ()
MPI: #6  0x0000000000000000 in ?? ()
MPI: (gdb) The program is running.  Quit anyway (and detach it)? (y or
n) [answered Y; input not from terminal]
MPI: Detaching from program: /proc/25699/exe, process 25699

MPI: -----stack traceback ends-----
MPI: MPI_COMM_WORLD rank 8 has terminated without calling MPI_Finalize()
MPI: aborting job

/********** end of error ************************************/





Mikiya Fujii, Ph.D.

Yamashita & Ushiyama Laboratory,
Department of Chemical System Engineering,
Faculty of Engineering,
The University of Tokyo.

tel&fax: +81-3-5841-7286
email: fujii@tcl.t.u-tokyo.ac.jp
HP: http://www.tcl.t.u-tokyo.ac.jp/
Edited On 1:53:55 PM PST - Sun, Dec 23rd 2012 by Futofuji

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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ARMCI_DEFAULT_SHMMAX
Looks like you compiled your code fine and this is not a bug in GA either.

I notice you use a huge amount of shared global memory, doubt you really need that much. Even so, you are using more shared memory then the default GA size block that is allocated. As a result, GA is allocating a second one and tries to switch between them (that's why you have the ARNING:armci_set_mem_offset: offset changed warning messages). You can avoid that by setting ARMCI_DEFAULT_SHMMAX , telling GA to use larger shared memory blocks. The units for this variable are in MByte. I would suggest you try running with:

1. In your input deck:

   memory heap 100 mb stack 500 mb global 1500 mb

2. In your job script:

   setenv ARMCI_DEFAULT_SHMMAX 2048

If you still get the offset warning messages you can increase 2.

Bert

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Re: ARMCI_DEFAULT_SHMMAX
Dear Bert,

Thank you for your kind advices. I will try them.

My best,
Mikiya

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Posts 42
Mikiya,

  It's sometimes (often?) more efficient to calculate frequencies for large molecules using numerical finite differences.  To do this add "numerical" to the end of the task directive, e.g.

task dft freq numerical

My experience has been that numerical frequencies are very accurate. The biggest differences from the analytic calculation is at very low frequencies. Even in these cases the agreement is often very close.

    Eric

Forum Vet
Threads 9
Posts 1389
Patch
Dear Mikiya,
We had several reports similar to yours showing memory problems in the DFT Hessian module for medium/large molecules.
The patch at the URL below addresses this problem.

http://www.nwchem-sw.org/images/Hess_nomirr.patch.gz

Here is the recipe for applying this patch

1) cd $NWCHEM_TOP/src
2) cd hessian/analytic
3) wget http://www.nwchem-sw.org/images/Hess_nomirr.patch.gz
4) gzip -d Hess_nomirr.patch.gz
5) patch -p0 < Hess_nomirr.patch

Then re-compile and re-link.

Please let me know if this addresses your issue.

Cheers, Edo

Clicked A Few Times
Threads 3
Posts 9
Dear Bert, Eric, and Edo

Thank you for your advices!!!

The frequency analysis succeed after the recompiling of source
with the patch and following condition:
1: memory heap 100 mb stack 500 mb total 2300 mb
2: setenv ARMCI_DEFAULT_SHMMAX 2048


>Eric,
I did not test the numerical frequencies because the numerical frequencies
seem to consume huge cpu-time than analytic calculation

Just Got Here
Threads 2
Posts 4
Last System Error Message from Task 0:: Numerical result out of range
Dear Bert, Mikiya,
Me too facing the same problem while running a frequency calculation for a geometry containing 60 atoms with becke-97D at cc-pvtz level. Im using Nwchem 6.1.1 in a x86_64, 16GB RAM, hpz420 work station.
Initially when specified the memory as

memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb

it ended up with the following error,

HESSIAN: the one electron contributions are done in     146.7s

Last System Error Message from Task 0:: Numerical result out of range
0:armci_malloc:malloc 1 failed: 1937664008
(rank:0 hostname:localhost.localdomain pid:27667):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/memory.c:PARMCI_Malloc():880 cond:0
  0: ARMCI aborting 1937664008 (0x737e6808).
  0: ARMCI aborting 1937664008 (0x737e6808).
system error message: Invalid argument


and then i recompiled and relinked following the above discussion you made, by using,

1) cd $NWCHEM_TOP/src
2) cd hessian/analytic
3) wget http://www.nwchem-sw.org/images/Hess_nomirr.patch.gz
4) gzip -d Hess_nomirr.patch.gz
5) patch -p0 < Hess_nomirr.patch

and while building and compiling,
export ARMCI_DEFAULT_SHMAX=65500

and memory in the input as,

memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb

Even then, my calculation ended up with exactly the same error as above.
I am new to Nwchem and not clearly understanding what this error is.
Please help in solving this.

Thank You

Shilpi

Forum Vet
Threads 9
Posts 1389
Shilpi,
Could you please
1) try the same input with NWChem 6.3
2) send us the input file?
Thanks, Edo
Quote:Shilpinwchem Nov 13th 1:35 am
Dear Bert, Mikiya,
Me too facing the same problem while running a frequency calculation for a geometry containing 60 atoms with becke-97D at cc-pvtz level. Im using Nwchem 6.1.1 in a x86_64, 16GB RAM, hpz420 work station.
Initially when specified the memory as

memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb

it ended up with the following error,

HESSIAN: the one electron contributions are done in     146.7s

Last System Error Message from Task 0:: Numerical result out of range
0:armci_malloc:malloc 1 failed: 1937664008
(rank:0 hostname:localhost.localdomain pid:27667):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/memory.c:PARMCI_Malloc():880 cond:0
  0: ARMCI aborting 1937664008 (0x737e6808).
  0: ARMCI aborting 1937664008 (0x737e6808).
system error message: Invalid argument


and then i recompiled and relinked following the above discussion you made, by using,

1) cd $NWCHEM_TOP/src
2) cd hessian/analytic
3) wget http://www.nwchem-sw.org/images/Hess_nomirr.patch.gz
4) gzip -d Hess_nomirr.patch.gz
5) patch -p0 < Hess_nomirr.patch

and while building and compiling,
export ARMCI_DEFAULT_SHMAX=65500

and memory in the input as,

memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb

Even then, my calculation ended up with exactly the same error as above.
I am new to Nwchem and not clearly understanding what this error is.
Please help in solving this.

Thank You

Shilpi


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