Dear PWSCF users,<br>I am using a Linux clusters, with ifort and mkl libraries.<br>I am running a calculation of LaMnO3 with 20 atoms. Following the the part of the output which i am getting on running scf calculations. The strange thing is, although it shows approximately 26 secs for each iterations, but almost after 4 hrs it able to complete only 4 scf only.<br>
<br clear="all"><b style="color: rgb(255, 0, 0);"> total cpu time spent up to now is 8.15 secs<br><br> per-process dynamical memory: 20.0 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 25.00 Ry beta=0.50<br>
Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 2.0<br><br> total cpu time spent up to now is 26.64 secs<br><br> total energy = -1612.92488505 Ry<br>
Harris-Foulkes estimate = -1599.80692247 Ry<br> estimated scf accuracy < 15.29925563 Ry<br><br> total magnetization = 0.00 Bohr mag/cell<br> absolute magnetization = 19.65 Bohr mag/cell<br>
<br> iteration # 2 ecut= 25.00 Ry beta=0.50<br></b><span style="color: rgb(0, 0, 0);"><br>I compiled the espresso in parallel without any error. I am running this calculations on 16 processors, and in 4 hrs it completes only 4 scf cycles. with the mail i am sending you the make.sys file and the input file.<br>
Can anybody tell me why the calculations taking so much time? Is there any other flags i have to use in make.sys file to speed up the calculations<b>? </b>Kindly tell me if you need any other information about the machines</span><span style="color: rgb(255, 0, 0);"><br>
</span><b style="color: rgb(255, 0, 0);"><br></b>Bipul Rakshit<br>Research Fellow<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>Kolkata 700 098<br>India<br>