[Q-e-commits] RESULTS OF DAILY QE TEST
giannozz at democritos.it
giannozz at democritos.it
Fri Jan 22 08:03:56 CET 2010
#
# CHECKOUT ESPRESSO
#
P PP/paw_postproc.f90
P PW/divide_class.f90
P PW/divide_class_so.f90
P examples/README
#
# CONFIGURE
#
#
# MAKE ALL
#
make all: success
Checking atom-lsda...passed
Checking atom-pbe...discrepancy in pressure detected
Reference: -14.44, You got: -14.43
Checking atom-sigmapbe...discrepancy in pressure detected
Reference: -15.02, You got: -15.03
Checking atom...passed
Checking berry...passed
Checking berry, step 2 ...passed
Checking cluster1...passed
Checking cluster2...passed
Checking cluster3...passed
Checking cluster4...passed
Checking dipole...passed
Checking electric0...passed
Checking electric1...passed
Checking electric2...passed
Checking eval_infix...passed
Checking eval_infix, step 2 ...passed
Checking lattice-ibrav0-abc...passed
Checking lattice-ibrav0-cell_parameters+a...passed
Checking lattice-ibrav0-cell_parameters+celldm...passed
Checking lattice-ibrav0-cell_parameters...passed
Checking lattice-ibrav1-kauto...passed
Checking lattice-ibrav1...passed
Checking lattice-ibrav10-kauto...passed
Checking lattice-ibrav10...passed
Checking lattice-ibrav11-kauto...passed
Checking lattice-ibrav11...passed
Checking lattice-ibrav12-kauto...passed
Checking lattice-ibrav12...passed
Checking lattice-ibrav13-kauto...passed
Checking lattice-ibrav13...passed
Checking lattice-ibrav14-kauto...passed
Checking lattice-ibrav14...passed
Checking lattice-ibrav2-kauto...passed
Checking lattice-ibrav2...passed
Checking lattice-ibrav3-kauto...passed
Checking lattice-ibrav3...passed
Checking lattice-ibrav4-kauto...passed
Checking lattice-ibrav4...passed
Checking lattice-ibrav5-kauto...passed
Checking lattice-ibrav5...passed
Checking lattice-ibrav6-kauto...passed
Checking lattice-ibrav6...passed
Checking lattice-ibrav7-kauto...passed
Checking lattice-ibrav7...passed
Checking lattice-ibrav8-kauto...passed
Checking lattice-ibrav8...passed
Checking lattice-ibrav9-kauto...passed
Checking lattice-ibrav9...passed
Checking lda+U-noU...passed
Checking lda+U-user_ns...passed
Checking lda+U...passed
Checking lda+U_force...discrepancy in force detected
Reference: 0.5445, You got: 0.5446
discrepancy in pressure detected
Reference: 362.42, You got: 362.11
Checking lda+U_gamma...discrepancy in number of scf iterations detected
Reference: 46, You got: 40
discrepancy in force detected
Reference: 0.4682, You got: 0.4679
discrepancy in pressure detected
Reference: 549.51, You got: 547.46
Checking lsda-cg...passed
Checking lsda-mixing_TF...passed
Checking lsda-mixing_localTF...passed
Checking lsda-mixing_ndim...passed
Checking lsda-nelup+neldw...passed
Checking lsda-tot_magnetization...passed
Checking lsda...passed
Checking lsda, step 2 ...passed
Checking md-pot_extrap1...passed
Checking md-pot_extrap2...passed
Checking md-wfc_extrap1...passed
Checking md-wfc_extrap2...passed
Checking md...passed
Checking metaGGA...passed
Checking metadyn...passed
Checking metal-fermi_dirac...passed
Checking metal-gaussian...passed
Checking metal-tetrahedra...passed
Checking metal-tetrahedra, step 2 ...passed
Checking metal...passed
Checking metal, step 2 ...passed
Checking neb1-H2+H...passed
Checking neb2-H2+H-symm...passed
Checking neb3-H2+H-asym...passed
Checking noncolin-cg...passed
Checking noncolin-constrain_angle...passed
Checking noncolin-constrain_atomic...passed
Checking noncolin-constrain_total...passed
Checking noncolin...passed
Checking noncolin, step 2 ...passed
Checking paw-atom...passed
Checking paw-atom_l=2...passed
Checking paw-atom_lda...passed
Checking paw-atom_spin...passed
Checking paw-atom_spin_lda...passed
Checking paw-atom_tqr...passed
Checking paw-bfgs...discrepancy in force detected
Reference: 0.0003, You got: 0.0002
Checking paw-vcbfgs...passed
Checking relax-damped...passed
Checking relax-el...passed
Checking relax...passed
Checking relax2-bfgs_ndim3...passed
Checking relax2...passed
Checking scf-cg...passed
Checking scf-disk_io...passed
Checking scf-gamma...passed
Checking scf-k0...passed
Checking scf-kauto...passed
Checking scf-mixing_TF...passed
Checking scf-mixing_beta...passed
Checking scf-mixing_localTF...passed
Checking scf-mixing_ndim...passed
Checking scf-ncpp...passed
Checking scf-wf_collect...passed
Checking scf...passed
Checking scf, step 2 ...passed
Checking spinorbit...passed
Checking spinorbit, step 2 ...passed
Checking uspp-cg...passed
Checking uspp-mixing_TF...passed
Checking uspp-mixing_localTF...passed
Checking uspp-mixing_ndim...passed
Checking uspp-singlegrid...passed
Checking uspp...passed
Checking uspp, step 2 ...passed
Checking uspp1-coulomb...passed
Checking uspp1...passed
Checking uspp2...passed
Checking vc-relax1...passed
Checking vc-relax2...passed
Checking vc-relax3...passed
Checking vc-relax4...passed
Checking vdw...discrepancy in total energy detected
Reference: -44.197817, You got: -44.197816
Total wall time (s) spent in this run: 918.47
Reference : 871.4
Checking h2o-mt-blyp....1..2..3..4.
1 passed
discrepancy in total energy detected
Reference: -17.175750, You got: -17.177390
discrepancy in stress detected
Reference: 1.05143119 , You got: 0.60819462
discrepancy in eigenvalues detected
Reference: -54.08, You got: -53.81
discrepancy in total energy detected
Reference: -17.176280, You got: -17.177540
discrepancy in stress detected
Reference: 1.12626954 , You got: 0.60736266
discrepancy in eigenvalues detected
Reference: -53.96, You got: -53.73
discrepancy in average temperature
Reference: 114.28436, You got: 44.51162
discrepancy in total energy detected
Reference: -17.176120, You got: -17.177470
discrepancy in stress detected
Reference: -0.61389574 , You got: -0.79518869
discrepancy in eigenvalues detected
Reference: -52.63, You got: -52.92
discrepancy in average temperature
Reference: 113.06802, You got: 43.78379
Checking o2-us-para-pbe....1..2..3..4..5..6.
1 passed
2 passed
3 passed
discrepancy in total energy detected
Reference: -31.754570, You got: -31.715010
discrepancy in stress detected
Reference: -77.21832654 , You got: -47.37793922
discrepancy in eigenvalues detected
Reference: -107.02, You got: -109.8
discrepancy in eigenvalues detected
Reference: -85.35, You got: -90.39
discrepancy in total energy detected
Reference: -31.754820, You got: -31.723170
discrepancy in stress detected
Reference: -78.00103531 , You got: -49.42264855
discrepancy in eigenvalues detected
Reference: -106.94, You got: -109.53
discrepancy in eigenvalues detected
Reference: -85.13, You got: -89.78
discrepancy in average temperature
Reference: 14.14387, You got: 1320.63522
discrepancy in total energy detected
Reference: -31.755000, You got: -31.741160
discrepancy in stress detected
Reference: -79.61879047 , You got: -53.85253235
discrepancy in eigenvalues detected
Reference: -106.68, You got: -108.22
discrepancy in eigenvalues detected
Reference: -84.67, You got: -87.88
discrepancy in average temperature
Reference: 17.07850, You got: 1369.65147
Checking si-vbc-lda....1..2..3.
1 passed
discrepancy in total energy detected
Reference: -31.152870, You got: -31.153180
discrepancy in stress detected
Reference: -0.73037962 , You got: -2.98539139
discrepancy in eigenvalues detected
Reference: -24.18, You got: -24.2
discrepancy in total energy detected
Reference: -31.229420, You got: -31.390140
discrepancy in stress detected
Reference: 30.28801834 , You got: 8.69173948
discrepancy in eigenvalues detected
Reference: -34.1, You got: -28.94
discrepancy in average temperature
Reference: 1134.13864, You got: 2528.19599
Checking sio2-us-lda....1..2..3..4.
discrepancy in stress detected
Reference: 0.00000000 , You got:
2 passed
discrepancy in stress detected
Reference: 18.02807684 , You got: 18.02807733
discrepancy in stress detected
Reference: -7.65233065 , You got: -7.65233013
Total wall time (s) spent in this run: 870.58
Reference : 1742.14
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