Write Error
Wheeler, Dr M.D.
mdw10 at leicester.ac.uk
Mon Dec 8 15:37:35 GMT 2003
Dear All,
We have molpro 2002.6 running on our linux boxes. We are getting some errors associated with writing to disk. We are trying to calculate a potential energy curve for Ar-benzene. On one node, the calculation gets through 2 points very happily and then terminates partway through the 3rd point on another (identical) node the calcuation terminates before completing 1 point.
It terminates with the line.
Write error in iow_direct_write; fd=4, l=47982, p=393714096; read returns 160384
or
Write error in iow_direct_write; fd=4, l=47982, p=416316207; read returns 296584
The one thing that I have noticed is that I can see the temporary files assocaited with the molpro job in the directory where the program is run using ls.
Thanks in advance for your help,
Martyn
Below is the input file used on one of the nodes,
***,Ar_benz_proper;
memory,200,m;
!Define Z-matrix here
geometry ={angstrom;
q1
q2 q1 rqq
q3 q2 rqq q1 90.000
Ar q2 rim(i) q1 theta q3 phi
c1 q2 rcc q1 ccq q3 0.0
c2 q2 rcc q1 ccq q3 60.0
c3 q2 rcc q1 ccq q3 120.0
c4 q2 rcc q1 ccq q3 180.0
c5 q2 rcc q1 ccq q3 240.0
c6 q2 rcc q1 ccq q3 300.0
h1 c1 rch c2 120.0 c3 180.0
h2 c2 rch c3 120.0 c4 180.0
h3 c3 rch c4 120.0 c5 180.0
h4 c4 rch c5 120.0 c6 180.0
h5 c5 rch c6 120.0 c1 180.0
h6 c6 rch c1 120.0 c2 180.0
}
!Variables for geometry set here
rqq= 10.000000;
rim= [5.50,5.00,4.50,4.00,3.80,3.70,3.60,3.58,3.50,3.40,3.30,3.10];
![3.10,3.30,3.40,3.50,3.58,3.60,3.70,3.80,4.00,4.50,5.00,5.50,6.00];
theta=45.0;
phi = 0.0;
rcc= 1.3970;
ccq= 90.0;
rch= 1.0800;
! Define coefficients for Truhlar extrapolation
alpha=3.39;
a1_mp2=(3**alpha)/((3**alpha) - (2**alpha));
a2_mp2=(2**alpha)/((3**alpha) - (2**alpha));
beta=1.91;
b1_mp2=(3**beta)/((3**beta) - (2**beta));
b2_mp2=(2**beta)/((3**beta) - (2**beta));
alpha=3.39;
a1_mp4=(3**alpha)/((3**alpha) - (2**alpha));
a2_mp4=(2**alpha)/((3**alpha) - (2**alpha));
beta=2.08;
b1_mp4=(3**beta)/((3**beta) - (2**beta));
b2_mp4=(2**beta)/((3**beta) - (2**beta));
alpha=3.39;
a1_ccsd=(3**alpha)/((3**alpha) - (2**alpha));
a2_ccsd=(2**alpha)/((3**alpha) - (2**alpha));
beta=1.94;
b1_ccsd=(3**beta)/((3**beta) - (2**beta));
b2_ccsd=(2**beta)/((3**beta) - (2**beta));
alpha=3.39;
a1_ccsdt=(3**alpha)/((3**alpha) - (2**alpha));
a2_ccsdt=(2**alpha)/((3**alpha) - (2**alpha));
beta=2.02;
b1_ccsdt=(3**beta)/((3**beta) - (2**beta));
b2_ccsdt=(2**beta)/((3**beta) - (2**beta));
do i = 1, #rim;
! Set variables
r(i) = rim(i);
th(i) = theta;
ph(i) = phi;
! Do avdz calculation
basis = avdz;
dummy;
hf;
e_full_d_hf(i) = energy;
mp2;
e_full_d_mp2(i) = energy;
mp4;
e_full_d_mp4(i) = energy;
ccsd(t);
e_full_d_ccsd(i) = energc;
e_full_d_ccsdt(i) = energy;
dummy, ar;
hf;
e_benz_d_hf(i) = energy;
mp2;
e_benz_d_mp2(i) = energy;
mp4;
e_benz_d_mp4(i) = energy;
ccsd(t);
e_benz_d_ccsd(i) = energc;
e_benz_d_ccsdt(i) = energy;
dummy, c1,c2,c3,c4,c5,c6,h1,h2,h3,h4,h5,h6;
hf;
e_ar_d_hf(i) = energy;
mp2;
e_ar_d_mp2(i) = energy;
mp4;
e_ar_d_mp4(i) = energy;
ccsd(t);
e_ar_d_ccsd(i) = energc;
e_ar_d_ccsdt(i) = energy;
! Work out counterpoise corrected energies @ hf and ccsd(t) levels
de_cp_d_hf(i) = e_full_d_hf(i) - e_benz_d_hf(i) - e_ar_d_hf(i);
de_cp_d_mp2(i) = e_full_d_mp2(i) - e_benz_d_mp2(i) - e_ar_d_mp2(i);
de_cp_d_mp4(i) = e_full_d_mp4(i) - e_benz_d_mp4(i) - e_ar_d_mp4(i);
de_cp_d_ccsd(i) = e_full_d_ccsd(i) - e_benz_d_ccsd(i) - e_ar_d_ccsd(i);
de_cp_d_ccsdt(i) = e_full_d_ccsdt(i) - e_benz_d_ccsdt(i) - e_ar_d_ccsdt(i);
! Now do the whole lot again for avtz calculation
basis = avtz;
dummy;
hf;
e_full_t_hf(i) = energy;
mp2;
e_full_t_mp2(i) = energy;
mp4;
e_full_t_mp4(i) = energy;
ccsd(t);
e_full_t_ccsd(i) = energc;
e_full_t_ccsdt(i) = energy;
dummy, ar;
hf;
e_benz_t_hf(i) = energy;
mp2;
e_benz_t_mp2(i) = energy;
mp4;
e_benz_t_mp4(i) = energy;
ccsd(t);
e_benz_t_ccsd(i) = energc;
e_benz_t_ccsdt(i) = energy;
dummy, c1,c2,c3,c4,c5,c6,h1,h2,h3,h4,h5,h6;
hf;
e_ar_t_hf(i) = energy;
mp2;
e_ar_t_mp2(i) = energy;
mp4;
e_ar_t_mp4(i) = energy;
ccsd(t);
e_ar_t_ccsd(i) = energc;
e_ar_t_ccsdt(i) = energy;
! Work out counterpoise corrected energies @ hf and ccsd(t) levels
de_cp_t_hf(i) = e_full_t_hf(i) - e_benz_t_hf(i) - e_ar_t_hf(i);
de_cp_t_mp2(i) = e_full_t_mp2(i) - e_benz_t_mp2(i) - e_ar_t_mp2(i);
de_cp_t_mp4(i) = e_full_t_mp4(i) - e_benz_t_mp4(i) - e_ar_t_mp4(i);
de_cp_t_ccsd(i) = e_full_t_ccsd(i) - e_benz_t_ccsd(i) - e_ar_t_ccsd(i);
de_cp_t_ccsdt(i) = e_full_t_ccsdt(i) - e_benz_t_ccsdt(i) - e_ar_t_ccsdt(i);
! Calculate the correlation energies
e_d_mp2(i)=de_cp_d_mp2(i)-de_cp_d_hf(i);
e_t_mp2(i)=de_cp_t_mp2(i)-de_cp_t_hf(i);
e_d_mp4(i)=de_cp_d_mp4(i)-de_cp_d_hf(i);
e_t_mp4(i)=de_cp_t_mp4(i)-de_cp_t_hf(i);
e_d_ccsd(i)=de_cp_d_ccsd(i)-de_cp_d_hf(i);
e_t_ccsd(i)=de_cp_t_ccsd(i)-de_cp_t_hf(i);
e_d_ccsdt(i)=de_cp_d_ccsdt(i)-de_cp_d_hf(i);
e_t_ccsdt(i)=de_cp_t_ccsdt(i)-de_cp_t_hf(i);
! Now do CBS extrapolated values for energy using modified Truhlar method
de_extrap_mp2(i) = a1_mp2*de_cp_t_hf(i) - a2_mp2*de_cp_d_hf(i);
de_extrap_mp2(i) = de_extrap_mp2(i) + b1_mp2*e_t_mp2(i) - b2_mp2*e_d_mp2(i);
de_extrap_mp4(i) = a1_mp4*de_cp_t_hf(i) - a2_mp4*de_cp_d_hf(i);
de_extrap_mp4(i) = de_extrap_mp4(i) + b1_mp4*e_t_mp4(i) - b2_mp4*e_d_mp4(i);
de_extrap_ccsd(i) = a1_ccsd*de_cp_t_hf(i) - a2_ccsd*de_cp_d_hf(i);
de_extrap_ccsd(i) = de_extrap_ccsd(i) + b1_ccsd*e_t_ccsd(i) - b2_ccsd*e_d_ccsd(i);
de_extrap_ccsdt(i) = a1_ccsdt*de_cp_t_hf(i) - a2_ccsdt*de_cp_d_hf(i);
de_extrap_ccsdt(i) = de_extrap_ccsdt(i) + b1_ccsdt*e_t_ccsdt(i) - b2_ccsdt*e_d_ccsdt(i);
de_cp_d_hf(i) = de_cp_d_hf(i) * tocm
de_cp_t_hf(i) = de_cp_t_hf(i) * tocm
de_cp_d_ccsd(i) = de_cp_d_ccsd(i) * tocm
de_cp_t_ccsd(i) = de_cp_t_ccsd(i) * tocm
de_cp_d_ccsdt(i) = de_cp_d_ccsdt(i) * tocm
de_cp_t_ccsdt(i) = de_cp_t_ccsdt(i) * tocm
de_cp_d_mp4(i) = de_cp_d_mp4(i) * tocm
de_cp_t_mp4(i) = de_cp_t_mp4(i) * tocm
de_cp_d_mp2(i) = de_cp_d_mp2(i) * tocm
de_cp_t_mp2(i) = de_cp_t_mp2(i) * tocm
de_extrap_mp2(i) = de_extrap_mp2(i) * tocm
de_extrap_mp4(i) = de_extrap_mp4(i) * tocm
de_extrap_ccsd(i) = de_extrap_ccsd(i) * tocm
de_extrap_ccsdt(i) = de_extrap_ccsdt(i) * tocm
! Create table as you go
table,r(i),th(i),ph(i),de_cp_d_hf(i),de_cp_d_mp2(i),de_cp_t_hf(i),de_cp_t_mp2(i),de_extrap_mp2(i);
save ar-benz4_mp2_tmp.tab
table,r(i),th(i),ph(i),de_cp_d_hf(i),de_cp_d_mp4(i),de_cp_t_hf(i),de_cp_t_mp4(i),de_extrap_mp4(i);
save ar-benz4_mp4_tmp.tab
table,r(i),th(i),ph(i),de_cp_d_hf(i),de_cp_d_ccsd(i),de_cp_t_hf(i),de_cp_t_ccsd(i),de_extrap_ccsd(i);
save ar-benz4_ccsd_tmp.tab
table,r(i),th(i),ph(i),de_cp_d_hf(i),de_cp_d_ccsdt(i),de_cp_t_hf(i),de_cp_t_ccsdt(i),de_extrap_ccsdt(i);
save ar-benz4_ccsdt_tmp.tab
enddo
table,r,th,ph,de_cp_d_hf,de_cp_d_mp2,de_cp_t_hf,de_cp_t_mp2,de_extrap_mp2;
save ar-benz4_mp2.tab
table,r,th,ph,de_cp_d_hf,de_cp_d_mp4,de_cp_t_hf,de_cp_t_mp4,de_extrap_mp4;
save ar-benz4_mp4.tab
table,r,th,ph,de_cp_d_hf,de_cp_d_ccsd,de_cp_t_hf,de_cp_t_ccsd,de_extrap_ccsd;
save ar-benz4_ccsd.tab
table,r,th,ph,de_cp_d_hf,de_cp_d_ccsdt,de_cp_t_hf,de_cp_t_ccsdt,de_extrap_ccsdt;
save ar-benz4_ccsdt.tab
---;
----------------------------------------------
Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
University Road
Leicester, LE1 7RH, UK.
Tel (office): +44 (0)116 252 3985
Tel (lab): +44 (0)116 252 2115
Fax: +44 (0)116 252 3789
Email: martyn.wheeler at le.ac.uk
http://www.le.ac.uk/chemistry/staff/mdw10.html
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