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;[]ÐUVS k$(2E}u$/3UE B uE@ $2FExu$2E@ED$E$2E [^]ÐUS}u;:E;u :ExtE@$2E$2[]ÐU(E$1UE E@ EEE} tE $1$f1~EEUBÐUS$}uQE@E@E@UE@BE@E@$X9E;u[]ÐUS$} vE E8uE E8u E$(0E}u$L1UE B MUEBAE@EUE@ BE@E@E@ E@$E$EEE$[]ÐU(EEE8uEED$E$/ÐUS$E EE$0E}uD$`0EE;E |EU‹EEEۋE U‹E EED$E$`E}u$/E@E$[]ÐUSED$zD$ 6$C4$4UE$]3ÐUE D$E$y.ÐUE$2ÐUÐUS$X@766+9E ~!@766+ЉEE E}~1ED$6D$E$-66EE$[]4@ ''@333333?.@{Gzt?S@?MbP?~.Ar@4pGP?$@$@ Hbhb-rgetx: can't open file %s %dwCan't open file %s. %6d %20.15f%20.15f%20.15f %20.15f%20.15f%20.15f%20.15f getxv: can't open file %s %d %lfno velocities were found %s %6d%15.5f %12.7f%12.7f%12.7f%12.7f%12.7f%12.7f %12.7f%12.7f%12.7f bad value for Pn: %d %d %d %d %8.3f Error allocate kdnode array in nbtree! NULL pair list entry in nbond, taskid = %d Error in egb: rgbmax = %f is greater than cutoff = %f Effective Born radii: NULL pair list entry in egb loop 1, taskid = %d %d %15.7f %15.7f NULL pair list entry in egb loop 2, taskid = %d count <= 30*prm->Natomeff.c%s:%u: failed assertion `%s' NULL pair list entry in egb loop 3, taskid = %d NULL pair list entry in egb loop 4, taskid = %d iter Total bad vdW elect. cons. genBorn frms enb14%20s(%4i) %s --> %9.3f eel14enbeele_gbesurfff:%4d %9.2f %9.2f %9.2f %9.2f %9.2f %9.2f %9.2e bond: %15.9f angle: %15.9f dihedral: %15.9f enb14: %15.9f eel14: %15.9f enb: %15.9f eel: %15.9f egb: %15.9f econs: %15.9f esurf: %15.9f Total: %15.9f First derivative timing summary: constraints %10.2f bonds %10.2f angles %10.2f torsions %10.2f pairlist %10.2f nonbonds %10.2f gen. Born %10.2f mme %10.2f Total %10.2f conj. grad. %10.2f molec. dyn. %10.2f e_bondsff2.ce_thetabi > 0.01bk > 0.01iper != (fabs(Pn[atyp]) - 0.0001)iper >= 1 && iper <= 6bad periodicity: %d fabs(3.14159 - Phase[atyp]) < 0.01e_torsNULL pair list entry in nbond2, taskid = %d enter egb2, n = %d freevectors Error in egb2: rgbmax = %f is greater than cutoff = %f NULL pair list entry in egb2 loop 1, mytaskid = %d reff calculated, mytaskid = %d NULL pair list entry in egb2 loop 2, taskid %d reff calculated NULL pair list entry in egb2 loop 3, taskid = %d end loop 1 NULL pair list entry in egb2 loop 5, taskid = %d end loop 3 matrix preparation time = %10.2f n = %d m3 = %d dgemm1 time = %10.2f dgemm2 time = %10.2f dgemm3 time = %10.2f exit egb2 Inside mme2: Second derivative timing summary: mme2 %10.2f Total deriv %10.2f Born dgemm timing summary: dgemm1 %10.2f dgemm2 %10.2f dgemm3 %10.2f total dgemm %10.2f Born-dgemm %10.2f Overall timing summary: derivatives %10.2f level %10.2f dsyev %10.2f dposv %10.2f newton %10.2f CTbad number of bonds to CT: %d %d; using default carbon parameters Cbad number of bonds to C: %d %d; O O2Obad number of bonds to O*: %d %d; using default oxygen parameters N3bad number of bonds to N3: %d %d; using default nitrogen parameters Nbad number of bonds to N: %d %d; SHSPbad number of bonds to P: %d %d; using default phosphorus parameters HUsing carbon SA parms for atom type %s bad p0: %d %12.6f %s prm != NULLsff.cscaling charges by %8.3f constrained all %d atoms constrained %d atoms using expression %s Error allocating pairlist array in mme_init! freezing %d atoms using expression %s for moving atoms Error allocating N14pearlist array in mme_init! 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