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/
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