Hello,<br><br>  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.<br><br>input file:<br>
<br>memory,1000,m<br>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<br>geomtyp=xyz<br>geometry={                 !dummy center in center of mass<br>15<br>Dimer<br> U                  0.00000000   -0.00000000    0.00000000<br>
 O                  0.00000000    0.00000000    2.06000000<br> O                 -0.00000000    0.00000000   -2.06000000<br> O                  2.06000000   -0.00000000    0.00000000<br> O                 -2.06000000   -0.00000000    0.00000000<br>
 O                 -0.00000000   -2.06000000    0.00000000<br> O                 -0.00000000    2.06000000    0.00000000<br> H                  0.00000000    2.54000000   -0.83138439<br> H                  0.00000000    2.54000000    0.83138439<br>
 H                  2.54000000   -0.00000000    0.83138439<br> H                  2.54000000    0.00000000   -0.83138439<br> H                 -2.54000000    0.00000000    0.83138439<br> H                 -2.54000000   -0.00000000   -0.83138439<br>
 H                  0.00000000   -2.54000000   -0.83138439<br> H                 -0.00000000   -2.54000000    0.83138439<br>}<br>set,charge=+2<br>basis={<br>ecp,U,ecp60MWB;<br>spdfg,U,ECP60MWB_ANO;C;          ! use ANO generalized contracted basis set<br>
spdf,O,aug-cc-pVTZ;C;<br>spd,H,aug-cc-pVTZ;C;<br>}<br>text, calculation for complex<br>KS,B3LYP<br>optg<br><br>frequencies<br><br clear="all">---------------------------------------End Input--------------------<br><br>the output looks like this.<br>
skipping some lines..<br><br> cpu       : Opteron 2293.903 MHz<br> FC        : /user/knowles/andy/intel/fce/10.1.013/bin/ifort<br> FCVERSION : 10.1<br> BLASLIB   : -L/user/knowles/andy/intel/mkl/9.1/lib/em64t -lmkl_em64t -lguide -lpthread -openmp<br>
 id        : msiedu<br><br> MPP nodes nproc<br> elmo06       4<br> ga_uses_ma=false, calling ma_init with nominal heap.<br> GA-space will be limited to   8.0 MW (determined by -G option)<br><br>skipping some more and the end look like this<br>
<br> GY15 / ANGSTROM             0.00000000    -2.54000000    -2.59675145     0.04377640   155.33890988<br> GZ15 / ANGSTROM             0.00000000     0.83138439     0.83959798    -0.00986593   155.33890989<br> Convergence:                0.00000000  (line search)     0.43228474     0.24300890  (total)<br>
1:Terminate signal was sent, status=: 15<br>2:Terminate signal was sent, status=: 15<br>3:Terminate signal was sent, status=: 15<br>tmp = /home/elmo2/rain/pdir//usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe.p<br>
 Creating: host=elmo06, user=rain,<br>           file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=18015<br> Creating: host=elmo06, user=rain,<br>           file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=21129<br>
 Creating: host=elmo06, user=rain,<br>           file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=22326<br> Creating: host=elmo06, user=rain,<br>           file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=2775<br>
  4: interrupt(1)<br>Last System Error Message from Task 1:: No such file or directory<br>forrtl: error (78): process killed (SIGTERM)<br>Image              PC                Routine            Line        Source             <br>
molprop_2008_1_Li  0000000002AAC3EA  Unknown               Unknown  Unknown<br>molprop_2008_1_Li  0000000002AAB5EA  Unknown               Unknown  Unknown<br>molprop_2008_1_Li  0000000002A4CC5E  Unknown               Unknown  Unknown<br>
<br>Thanks.<br><br><br><br>-- <br>Regards,<br>Neeraj.<br>