I have a problem with turbomole installed in two different machines.
See below for example.
/usr/local/TURBOMOLE_5.10/bin/x86_64-unknown-linux-gnu_mpi/ridft
/ichec/packages/turbomole/5.10/bin/em64t-unknown-linux-gnu_mpi/ridft
The first one is a local computer, and the other is the computer from national resources.
My problem is when, i run my calculation in a local machine i get my calculation converged and everything fine.
I mean the energy goes decreasing step by step in a cycle.
But when i run the same calculation in the national resource computer, the same calculation, which works
fine in the local computer gets collapsed. the energy increases and gets oscillated.
See for example below.
Could you please help me to get this sorted out.
Best regards,
Muthu
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ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
1 -3910.7561404878 -37886.979749 17701.186902 0.000D+00 0.185D-12
Exc = -474.125716773 Coul = 18175.3126184
N = 527.99964887
current damping = 3.700
max. resid. norm for Fia-block= 8.197D-01 for orbital 251a
max. resid. fock norm = 7.171D+01 for orbital 1440a
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
2 -3913.5516785984 -37934.691409 17746.103023 0.000D+00 0.185D-12
Exc = -475.934136258 Coul = 18222.0371594
N = 527.99970946
current damping = 3.650
Norm of current diis error: 10.911
max. resid. norm for Fia-block= 2.135D-01 for orbital 147a
max. resid. fock norm = 2.785D-01 for orbital 113a
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
3 -3915.4638110179 -37974.264398 17783.763880 0.000D+00 0.185D-12
Exc = -477.328494493 Coul = 18261.0923748
N = 527.99975810
current damping = 3.550
Norm of current diis error: 8.9735
max. resid. norm for Fia-block= 1.817D-01 for orbital 118a
max. resid. fock norm = 2.094D-01 for orbital 113a
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
4 -3916.7433875361 -38002.465470 17810.685376 0.000D+00 0.185D-12
Exc = -478.336323966 Coul = 18289.0216998
N = 527.99978194
current damping = 3.450
Norm of current diis error: 7.4218
max. resid. norm for Fia-block= 9.212D+00 for orbital 256a
max. resid. fock norm = 1.161D+03 for orbital 763a
irrep a : virtual orbitals shifted by 250.27807
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
5 -3904.8802063257 -37898.903215 17718.986301 0.000D+00 0.185D-12
Exc = -476.102710309 Coul = 18195.0890115
N = 528.00048968
current damping = 3.500
Norm of current diis error: 8.4567
max. resid. norm for Fia-block= 5.871D+00 for orbital 1a
max. resid. fock norm = 6.059D+00 for orbital 1a
irrep a : virtual orbitals shifted by 0.10056
rdiag: n=1674, sequential Div&Con
mo-orthogonalization: Cholesky decomposition
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
6 -3904.6625637999 -37887.138465 17707.439194 0.000D+00 0.185D-12
Exc = -475.784868081 Coul = 18183.2240618
N = 528.00050155
current damping = 3.550
Norm of current diis error: 8.6122
max. resid. norm for Fia-block= 1.574D+03 for orbital 1a
max. resid. fock norm = 2.120D+03 for orbital 1a
irrep a : virtual orbitals shifted by 405.40033
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
7 -3825.4295337158 -37438.161302 17337.695061 0.000D+00 0.185D-12
Exc = -466.598199692 Coul = 17804.2932605
N = 527.99635463
current damping = 3.600
Norm of current diis error: 14.397
max. resid. norm for Fia-block= 4.963D+00 for orbital 1a
max. resid. fock norm = 3.704D+01 for orbital 1664a
irrep a : virtual orbitals shifted by 0.09182
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
8 -3826.0446819280 -37445.060934 17343.979545 0.000D+00 0.185D-12
Exc = -466.797835227 Coul = 17810.7773800
N = 527.99637810
current damping = 3.650
Norm of current diis error: 14.473
max. resid. norm for Fia-block= 4.262D+00 for orbital 1a
max. resid. fock norm = 2.588D+01 for orbital 1648a
irrep a : virtual orbitals shifted by 0.07945
rdiag: n=1674, sequential Div&Con
inquiring mo_dump, dumpig = F
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
9 -3827.4939047130 -37453.658504 17351.127892 0.000D+00 0.185D-12
Exc = -466.947262792 Coul = 17818.0751553
N = 527.99623928
current damping = 3.550
