[molpro-user] molpro crashes

[Neeraj Rai]

Hello,

  MolPro crashes in geometry optimization for the following input. Could
someone point me to the cause of this problem. Same job runs fine with
MolPro2006 version, albeit on a different machine.

input file:

memory,1000,m
GTHRESH,ZERO=1.d-10,ONEINT=1.d-12,TWOINT=1.d-12,ENERGY=1.d-8,ORBITAL=1.d-8,GRID=1.d-8
geomtyp=xyz
geometry={                 !dummy center in center of mass
15
Dimer
 U                  0.00000000   -0.00000000    0.00000000
 O                  0.00000000    0.00000000    2.06000000
 O                 -0.00000000    0.00000000   -2.06000000
 O                  2.06000000   -0.00000000    0.00000000
 O                 -2.06000000   -0.00000000    0.00000000
 O                 -0.00000000   -2.06000000    0.00000000
 O                 -0.00000000    2.06000000    0.00000000
 H                  0.00000000    2.54000000   -0.83138439
 H                  0.00000000    2.54000000    0.83138439
 H                  2.54000000   -0.00000000    0.83138439
 H                  2.54000000    0.00000000   -0.83138439
 H                 -2.54000000    0.00000000    0.83138439
 H                 -2.54000000   -0.00000000   -0.83138439
 H                  0.00000000   -2.54000000   -0.83138439
 H                 -0.00000000   -2.54000000    0.83138439
}
set,charge=+2
basis={
ecp,U,ecp60MWB;
spdfg,U,ECP60MWB_ANO;C;          ! use ANO generalized contracted basis set
spdf,O,aug-cc-pVTZ;C;
spd,H,aug-cc-pVTZ;C;
}
text, calculation for complex
KS,B3LYP
optg

frequencies

---------------------------------------End Input--------------------

the output looks like this.
skipping some lines..

 cpu       : Opteron 2293.903 MHz
 FC        : /user/knowles/andy/intel/fce/10.1.013/bin/ifort
 FCVERSION : 10.1
 BLASLIB   : -L/user/knowles/andy/intel/mkl/9.1/lib/em64t -lmkl_em64t
-lguide -lpthread -openmp
 id        : msiedu

 MPP nodes nproc
 elmo06       4
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

skipping some more and the end look like this

 GY15 / ANGSTROM             0.00000000    -2.54000000    -2.59675145
0.04377640   155.33890988
 GZ15 / ANGSTROM             0.00000000     0.83138439     0.83959798
-0.00986593   155.33890989
 Convergence:                0.00000000  (line search)     0.43228474
0.24300890  (total)
1:Terminate signal was sent, status=: 15
2:Terminate signal was sent, status=: 15
3:Terminate signal was sent, status=: 15
tmp =
/home/elmo2/rain/pdir//usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe.p
 Creating: host=elmo06, user=rain,

file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=18015
 Creating: host=elmo06, user=rain,

file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=21129
 Creating: host=elmo06, user=rain,

file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=22326
 Creating: host=elmo06, user=rain,

file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=2775
  4: interrupt(1)
Last System Error Message from Task 1:: No such file or directory
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line
Source
molprop_2008_1_Li  0000000002AAC3EA  Unknown               Unknown  Unknown
molprop_2008_1_Li  0000000002AAB5EA  Unknown               Unknown  Unknown
molprop_2008_1_Li  0000000002A4CC5E  Unknown               Unknown  Unknown

Thanks.



-- 
Regards,
Neeraj.
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