[CPMD-list] Segmentation fault

[Dai Ling]

Dear Sir:
 
I am running a Car-Parrinello type molecular dynamics program with input file as below. I met an error message of "Segmentation fault ". If I change the job from "molecular dynamics CP" to "Geometry optimization", there will be no more such an error. 
I just wonder for a MD run, what is the root cause the error message and how to fix it?  
 
Thanks & Best Regards!
Scott
 
Input file: 
 
&CPMD
MOLECULAR DYNAMICS CP 
SPLINE POINTS
500
TEMPERATURE 
300.0
&END
 
&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
10.3651   10.3651   33.6851   90.0000   90.0000   90.0000
SYMMETRY
1
CUTOFF
29.4009555 
400eV      
&END
 
&DFT
FUNCTIONAL BLYP
&END
 
&ATOMS
Carbon
*C_SG_BLYP KLEINMAN-BYLANDER
LMAX=P LOC=P
64
-19.20210313 -3.587443091 25.32538232
-18.14576286 -3.043353024 25.12142016
-16.94841022 -2.305312396 24.78318206
-16.54725201 -1.201889119 25.55318643
-16.20179299 -2.64754531 23.64403353
-15.48145992 -0.409139894 25.14862211
-15.13707656 -1.858614154 23.24366841
-14.78210706 -0.708376131 23.96765839
-13.74694115 0.154725101 23.44046684
-13.02640973 0.829254065 22.74669294
-12.33699182 1.515724959 21.67342698
-12.30410979 2.918549335 21.57400977
-11.79042183 3.554017555 20.44993824
-11.78311579 0.762778166 20.63412863
-11.30719616 2.790701611 19.37546417
-11.28148954 1.395422086 19.51126426
-10.93651149 3.345107874 18.08901058
-10.61707665 3.361974165 16.9265419
-10.17234356 1.688000233 14.11657526
-9.95477891 2.934132842 15.64850788
-8.894885544 -0.082417329 9.764612903
-8.875091437 1.51149813 13.0761296
-8.460979637 3.740187234 15.74610715
-8.342954551 0.874379278 9.284599194
-7.732845486 3.240410769 9.574143851
-7.700235568 2.068764841 8.806427452
-7.493292042 2.374148497 13.34971322
-7.303820385 3.443156597 14.62903535
-6.97924316 4.338819438 9.199590101
-6.96057561 2.039746505 7.619238761
-6.418271203 2.164787332 12.42923919
-6.236497615 3.150883517 7.229577365
-6.222642358 4.311757275 8.020494577
-5.71345991 1.847237306 11.50981414
-5.371360224 5.406634639 7.620605826
-5.068590508 0.089958666 9.891820565
-5.05144294 1.431691902 10.30817661
-4.590799641 6.050466143 6.968078684
-4.417362544 2.398436092 9.524336042
-4.389797321 -0.295439226 8.747237905
-3.863277779 5.490550814 4.732010761
-3.785309906 2.024150955 8.357945514
-3.769740941 6.361721296 5.822793283
-3.723373409 0.675115065 7.986251355
-3.141159858 5.712699665 3.580039174
-2.896355446 7.456612995 5.748926566
-2.868615868 0.358183644 6.878525134
-2.256828492 6.794572226 3.502710904
-2.145295183 7.667564245 4.599841642
-1.950581419 0.567031895 6.1313513
-1.506638089 2.595725668 4.507503323
-1.456952932 6.953964881 2.312925946
-0.941003744 1.31774199 5.433793262
-0.733966852 6.991999426 1.350968716
-0.553471671 3.571020971 3.602329123
-0.244890901 7.046864202 -1.074090631
0.20161758 7.058781225 0.25480853
0.66100347 7.17264385 -2.121914088
0.672531627 0.93103695 5.563327819
1.107109481 3.311014854 3.57678755
1.5724317 7.195928644 0.517957688
1.806809068 1.831039807 4.691836306
2.022572875 7.341672345 -1.849451751
2.476591432 7.367474757 -0.526378802

Hydrogen                            
*H_SG_BLYP KLEINMAN-BYLANDER                             
LMAX=S LOC=S 
36
-20.13753265 -4.06245517 25.49264706
-17.10827511 -0.93768386 26.46029257
-16.47552537 -3.521306566 23.03791138
-15.21021676 0.475377932 25.73994263
-14.58168051 -2.123485512 22.33213941
-12.76739412 3.518627317 22.36042501
-11.84193509 4.648533085 20.38001474
-11.80914503 -0.334648183 20.66727408
-10.96259722 0.981157782 13.75817813
-10.90368301 0.778826508 18.6849384
-9.456837837 -0.863460631 10.20096699
-8.940575982 0.811806058 12.22664294
-8.296091458 3.268504109 10.5157631
-8.269269482 4.455905326 16.56413905
-6.934453495 5.196265937 9.874431608
-6.912350852 1.122351109 7.021028799
-6.359182935 3.996741278 14.71023974
-5.622637436 3.087822144 6.322996569
-5.59800591 -0.658025045 10.49291731
-4.506605016 4.606596937 4.790372506
-4.407408545 3.452710497 9.832418626
-4.348499466 -1.356405049 8.471295104
-3.282269808 2.796820588 7.758466579
-3.263719613 5.017115483 2.742760462
-2.791741035 8.145364538 6.598784744
-2.596429577 2.76929415 4.493269385
-1.465539381 8.530095885 4.55245604
-1.315365439 6.948906613 -1.300487293
-0.96866237 4.388046534 2.990455629
0.305887411 7.155058757 -3.161563284
1.002921497 0.091067599 6.198223452
1.564639813 4.07229386 2.888845826
1.929463782 7.219979553 1.556955262
2.739436237 7.459957265 -2.676096661
2.826838753 1.410917923 4.891937333
3.547557372 7.514140589 -0.318285368
&END
 
&CONSTRAINTS    
FIX COORDINATES 
2               
98  0 0 0       
99  0 0 0       
&END CONSTRAINTS