[CPMD-list] Problems with MD calculation!

Sat Jul 17 02:23:01 CEST 2004

Dear all,

Following my previous email, I have tried the MD calculation again using different number of CPU. I find the result is CPU dependent. The result is correct when only using one CPU.

18 CPUS:  
        1  1.31277     4.3    -274.89669    -274.89548    -273.58271   0.000    5.58
        2  8.52647    29.3    -283.01388    -283.00566    -274.47919   0.000    5.41

8 CPUS:
        1 24.56434    66.5    -146.99917    -146.98052    -122.41618   0.000   10.45
        2 113.86762   360.1    -256.62816    -256.52725    -142.65963   0.000   10.37

4 CPUS:
       1  92.04652   190.0      89.24917      89.30242     181.34894   0.000   21.21
       2 368.25090   946.4    -239.07020    -238.80497     129.44593   0.000   21.36

1 CPUS:  It is crrect
        1  0.00000     0.0    -294.09402    -294.09401    -294.09401   0.000   86.69
        2  0.00000     0.1    -294.09403    -294.09401    -294.09401   0.000   86.67

It seems it is due to MPI problem on MD calculation. I have also checked the calculation for GEOMETRY and wavefunction OPTIMIZATION. Both is okay. Could anybody tell me how to deal with this problem?

Another qustion is for the total energy difference between 3.7.2 and 3.9.1.  I am not sure whether there is any energy correction in the 3.9.1 code. My system is charged system.

Many thanks in advance!

Cheers,
Zhou

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