Dear Molpro Users,<div><br></div><div><span class="Apple-style-span" style="border-collapse: collapse; "> I have some problem and dont know how to solve it. I would like to<br> know how many atoms we can handle in molpro. I tried to use for 20<br>
atoms and everything went smoothly. ..But now i am trying to use for<br> 51 atoms and the calculations are failing with the below error<br> message..and dont know what to do? Could you please kindly help me<br> with that. I have attached the input for your kind suggestions.<br>
<br> Thank you<br> Ganga<br><br> Contracted 2-electron integrals neglected if value below 1.0D-13<br> AO integral compression algorithm 1 Integral accuracy 1.0D-13<br><br></span></div><div><span class="Apple-style-span" style="border-collapse: collapse; "> 34690.564 MB (compressed) written to integral file ( 29.9%)<br>
<br> Node minimum: 8523.612 MB, node maximum: 8786.018 MB<br><br><br> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3929854512. BUFFER<br> LENGTH: 32768<br> NUMBER OF SEGMENTS: 124 SEGMENT LENGTH: 31999984 RECORD<br>
LENGTH: 131072<br><br> Memory used in sort: 32.16 MW<br><br> ERROR WRITING 32768 WORDS AT OFFSET 1343291392. TO FILE24<br> IMPLEMENTATION=eaf FILE HANDLE= 3 IERR= -1999<br> ? Error<br> ? I/O error<br>
? The problem occurs in writew<br><br> But i am defining 40 GB disk and<br><br>> **, LiH full ci<br>> memory,5000, m<br>> file,2,/home/gperiyas/wfu/trp.wfu<br>> gprint,orbitals,basis,civector,distance<br>> geomtyp=xyz<br>
> geometry<br>> 51<br>> trpacat four state<br>> C -3.56570932 -0.28531217 0.30964996<br>> C -4.13828839 0.45362487 -0.76346713<br>> C -4.88075743 -0.15753320 -1.77838521<br>
> C -5.05038340 -1.53424931 -1.71129820<br>> C -4.49434633 -2.28575935 -0.65877112<br>> C -3.75677930 -1.67632228 0.34585996<br>> C -2.89349930 0.66368292 1.16259502<br>
> C -3.08509835 1.89609001 0.58668798<br>> H -5.31396349 0.41677784 -2.58930827<br>> H -5.62024244 -2.03899636 -2.48305426<br>> H -4.64223632 -3.35933044 -0.63843512<br>
> H -3.32875125 -2.27313331 1.14319002<br>> H -2.73893034 2.86275809 0.92154500<br>> N -3.82364740 1.78456198 -0.57500612<br>> C -4.24556346 2.88085406 -1.42494518<br>
> H -3.82003045 3.80861314 -1.04374515<br>> H -3.89639643 2.73515906 -2.45129226<br>> H -5.33584354 2.97511603 -1.43481218<br>> C -2.13887123 0.40944292 2.43507512<br>
> H -2.17140526 1.30142799 3.06534717<br>> H -2.61331724 -0.39610915 3.00626716<br>> C -0.63543910 0.04796994 2.26947011<br>> C 0.09428092 1.14460304 1.49635605<br>
> H -0.18708507 0.06325095 3.26762918<br>> C 0.00768399 -1.59571017 0.45547797<br>> C 0.30661198 -0.41444307 -0.47119811<br>> H -0.60966809 -0.28163409 -1.06423115<br>
> N -0.41024505 -1.28025116 1.70673506<br>> H -0.63552804 -2.08001323 2.28424611<br>> N 0.58674297 0.80778903 0.28065995<br>> H 1.07383499 1.55522310 -0.19668708<br>
> O 0.21779090 2.25808313 1.98576409<br>> O 0.11195803 -2.75037126 0.06870194<br>> C 1.44748608 -0.74454607 -1.45636918<br>> H 1.14863108 -1.65567414 -1.97743822<br>
> H 1.47918206 0.04918400 -2.21037824<br>> C 2.80813919 -0.91071804 -0.84128113<br>> C 3.28900726 -2.02901811 -0.20765908<br>> C 3.86889124 0.06644906 -0.80491413<br>
> H 2.79816124 -2.97316620 -0.03053507<br>> C 4.96645134 -0.52762095 -0.12513708<br>> N 4.58063935 -1.80335606 0.22785595<br>> H 5.15168441 -2.47375210 0.71406198<br>
> C 6.17024842 0.14835613 0.08503194<br>> C 6.27413639 1.44431023 -0.40171110<br>> H 7.19500646 1.99686830 -0.25465809<br>> C 5.20427429 2.05232825 -1.08641015<br>
> H 5.32016925 3.06401833 -1.45811518<br>> C 4.01004222 1.37704217 -1.29168717<br>> H 6.99704247 -0.32002688 0.60803498<br>> H 3.20215914 1.85941218 -1.83289421<br>
> end<br>> basis=6-31+G*<br>> cartesian<br>> {hf;<br>> print,orbitals=9;<br>> orbital,2100.2}<br>><br>></span><br></div>