Memory Issue #65
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This is issue #54 again. Closing this and reopening there. |
MatthewRHermes
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Feb 5, 2024
PySCF apparently wants "remaining memory" on entry to fcisolver kernel. CSFSolver currently wants "maximum memory" (the config input by user) instead. Fix calling lines in LASSCF functions to the CSFSolver behavior for now. Maybe the CSFSolver behavior needs to change? Maybe the PySCF behavior needs to change?
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I am getting this error with dev branch.
The input file and geometry is attached in txt format (git doesn't support
1881954.txt
Complex54.txt
.py)
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/mcscf/lasci.py", line 974, in kernel
self.ci, h2eff_sub, veff = _kern(mo_coeff=mo_coeff, ci0=ci0, verbose=verbose,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/mcscf/lasscf_async/lasscf_async.py", line 55, in kernel
impurity.kernel ()
File "/home/jangidbhavnesh/bin/pyscf/pyscf/mcscf/mc1step.py", line 861, in kernel
_kern(self, mo_coeff,
File "/home/jangidbhavnesh/bin/pyscf/pyscf/mcscf/mc1step.py", line 351, in kernel
e_tot, e_cas, fcivec = casscf.casci(mo, ci0, eris, log, locals())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/mcscf/lasscf_async/crunch.py", line 604, in casci
e_tot, e_cas, fcivec = casci_kernel(fcasci, mo_coeff, ci0, log,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/mcscf/lasscf_async/crunch.py", line 296, in casci_kernel
e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/mcscf/addons.py", line 75, in kernel
e, c = solver.kernel(h1e, h2, norb, self._get_nelec(solver, nelec), c0,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/fci/csf.py", line 546, in kernel
e, c = kernel (self, h1e, eri, norb, nelec, smult=self.smult,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/fci/csf.py", line 390, in kernel
addr, h0 = fci.pspace(h1e, eri, norb, nelec, idx_sym=idx_sym, hdiag_det=hdiag_det, hdiag_csf=hdiag_csf, npsp=max(pspace_size,nroots))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/fci/csf.py", line 523, in pspace
return pspace (self, h1e, eri, norb, nelec, self.transformer, hdiag_det=hdiag_det,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jangidbhavnesh/bin/mrh/my_pyscf/fci/csf.py", line 291, in pspace
raise MemoryError (memstr)
MemoryError: pspace_size of 200 CSFs -> 20 determinants requires 0.46464 MB, cf -1118.8817920000001 MB remaining memory
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