[molpro-user] Memory problems

[Simmie, John]

I am having trouble with the memory needed for these calcs. (input below)
With 1000 MW it gets as far as
PROGRAM * CCSD (Closed-shell coupled cluster)
CCSD-F12 implementation by  H.-J. Werner, 2007
Basis set JKFIT generated for VTZ, H=VTZ. Number of basis functions:   714
 Basis set JKFIT2 generated for VTZ, H=VTZ. Number of basis functions:   714
 Basis set MP2FIT generated for AVTZ, H=VTZ. Number of basis functions:   876
but then crashes
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 9

with lesser amounts it goes further
 Basis set JKFIT generated for VQZ, H=VQZ. Number of basis functions:   1044
 Basis set JKFIT2 generated for VQZ, H=VQZ. Number of basis functions:   1044
 Basis set MP2FIT generated for AVQZ, H=VQZ. Number of basis functions:   1448
but then
 Catastrophic lack of memory in transformation
Increase memory by at least 206.25 and for optimum performance by 3302.28 Mwords.

What should I be specifying?

And when I switch over to running a similar sized job but serial Molpro/MRCC ?

===========================

***, cyclopentanone
Memory,1000,M;
Set,Charge=0,Spin=0;
Geomtyp=xyz;
Geometry={
14
Cyclopentanone
H ,   0.4054200816 , -2.046488933 , 0.4985141709
C ,   0.0294140857 , -1.2335257733 , -0.1204619155
C ,   -1.3797308956 , -0.7378990966 , 0.2247966432
C ,   -1.3797536681 , 0.7379046205 , -0.2246882777
C ,   0.0294219955 , 1.2335262929 , 0.1204460599
C ,   0.9242435976 , 0.0000073971 , -0.0001047261
H ,   0.0865384242 , -1.5703245682 , -1.1606018022
H ,   -1.5395964884 , -0.7942378098 , 1.304118975
H ,   -2.1681732698 , -1.3204161553 , -0.2493660473
H ,   -1.5397200223 , 0.7942492872 , -1.3039953377
H ,   -2.1681515356 , 1.3204180498 , 0.2495528267
H ,   0.0866583704 , 1.5702594582 , 1.1606012785
H ,   0.4053536094 , 2.0465306538 , -0.4985207898
O ,   2.1283827155 , -0.0000006685 , -0.0000580577}
Basis={
Default=AVTZ,H=VTZ;
}
RHF;
CCSD(T)-F12;
method(1)='HF(CABS)     7-TZ';
method(2)='CCSD-F12b    7-TZ';
method(3)='CCSD(T)-F12b 7-TZ';
e(1)=energr;
e(2)=energc(2);
e(3)=energy(2);
Basis={
Default=AVQZ,H=VQZ;
}
RHF;
CCSD-F12;
method(4)='HF(CABS)     7-QZ';
method(5)='CCSD-F12b    7-QZ';
e(4)=energr;
e(5)=energy(2);
Basis={
Default=cc-pCVTZ;
spd,H,cc-pVTZ;c;
spf,C,cc-pCVTZ;c;
spf,N,cc-pCVTZ;c;
spf,O,cc-pCVTZ;c;
d,C,cc-pCVQZ;c;
d,N,cc-pCVQZ;c;
d,O,cc-pCVQZ;c;
}
RHF;
MP2;
method(6)='MP2          CVTZ(3d)';
e(6)=energy;
DKroll=1;
RHF;
{MP2;
Core;}
method(7)='MP2(CR)      CVTZ(3d)';
e(7)=energy;
Basis={
Default=cc-pCVDZ;
sp,H,cc-pVDZ;c;
sp,C,cc-pCVDZ;c;
sp,N,cc-pCVDZ;c;
sp,O,cc-pCVDZ;c;
d,C,cc-pCVTZ;c;
d,N,cc-pCVTZ;c;
d,O,cc-pCVTZ;c;
}
DKroll=0;
RHF;
CCSD(T);
method(8)='MP2          CVDZ(2d)';
method(9)='CCSD(T)      CVDZ(2d)';
e(8)=emp2;
e(9)=energy;
DKroll=1;
RHF;
{CCSD(T);
Core;}
method(10)='MP2(CR)      CVDZ(2d)';
method(11)='CCSD(T)(CR)  CVDZ(2d)';
e(10)=emp2;
e(11)=energy;
ehf=e(4);
ecc=(e(5)-e(4))-((e(5)-e(4))-(e(2)-e(1)))*4^-5.8769/(4^-5.8769-3^-5.8769);
e_t=(e(3)-e(2))*1.0607;
ecr=(e(7)-e(6))*1.1383+((e(11)-e(9))-(e(10)-e(8)))*1.5577;
method(12)='W2X              ';
e(12)=ehf+ecc+e_t+ecr;
table,method,e;
---

=============================================
System used:
an SGI ICE X system of 320 nodes or 7680 cores made of 2.4GHz Intel Ivy Bridge cores.
Each node has 2x12 core processors, 64GB of RAM and is connected using FDR InfiniBand.
This amounts to 20TB of RAM across the partition.
==============================================
Typically 24 cores for a walltime of 144 hours

Prof. John M. Simmie::Combustion Chemistry Centre
                         NUI Galway::Ireland
                   Mo shùile togam suas

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