rm -f `find . -name "*.dif"` rm -f TEST_FAILURES.diff cd mdlsdf; ./Run.mdlsdf diffing crown_2.sdf.save with crown_2.sdf PASSED ============================================================== cd tripos; ./Run.tripos diffing wy.mol2.save with wy.mol2 PASSED ============================================================== cd pdbent; ./Run.pdbent1 diffing 1hpv.mol2.save with 1hpv.mol2 PASSED ============================================================== cd pdbent; ./Run.pdbent2 diffing mdl_1hpv.mol2.save with mdl_1hpv.mol2 PASSED ============================================================== cd offlib; ./Run.off diffing hpv.off.save with hpv.off PASSED ============================================================== cd source; ./Run.source diffing source.out.save with source.out PASSED ============================================================== cd prmtop; ./Run.prmtop1 diffing hpv.top.save with hpv.top possible FAILURE: check hpv.top.dif ============================================================== diffing hpv.xyz.save with hpv.xyz PASSED ============================================================== cd prmtop; ./Run.prmtop2 This is a long test; please wait patiently... diffing box.out.save with box.out possible FAILURE: check box.out.dif ============================================================== diffing hpv_box.top.save with hpvbox.top possible FAILURE: check hpvbox.top.dif ============================================================== cd prmtop; ./Run.prmtop3 This is a long test; please wait patiently... diffing hpv_cap.top.save with hpv_cap.top possible FAILURE: check hpv_cap.top.dif ============================================================== cd prmtop; ./Run.prmtoppol diffing ubqpol.top.save with ubqpol.top possible FAILURE: check ubqpol.top.dif ============================================================== diffing ubqpol.xyz.save with ubqpol.xyz PASSED ============================================================== cd solvate; ./Run.solvatebox This is a long test; please wait patiently... sleap: ../common/numvec.hpp:102: mort::numvec& mort::numvec::operator+=(const mort::numvec&): Assertion `size() == x.size()' failed. ./Run.solvatebox: line 17: 4941 Aborted ../../../exe/sleap < leap.in > solvatebox.out diffing hpvbox.pdb.save with hpvbox.pdb PASSED ============================================================== cat: hpvbox.top: No such file or directory diffing hpvbox.top.save with hpvbox.top possible FAILURE: check hpvbox.top.dif ============================================================== cd solvate; ./Run.solvatebox_closeness This is a long test; please wait patiently... sleap: ../common/numvec.hpp:102: mort::numvec& mort::numvec::operator+=(const mort::numvec&): Assertion `size() == x.size()' failed. ./Run.solvatebox_closeness: line 17: 4995 Aborted ../../../exe/sleap < leap.in > solvatebox_closeness.out diffing hpvbox_closeness.pdb.save with hpvbox_closeness.pdb PASSED ============================================================== cd solvate; ./Run.solvatecap sleap: ../common/numvec.hpp:187: mort::numvec mort::operator-(const mort::numvec&, const mort::numvec&): Assertion `a.size() == b.size()' failed. ./Run.solvatecap: line 14: 5022 Aborted ../../../exe/sleap < leap.in > cap.out diffing hpvcap.pdb.save with hpvcap.pdb PASSED ============================================================== cd solvate; ./Run.solvateoct This is a long test; please wait patiently... diffing hpvoct.pdb.save with hpvoct.pdb PASSED ============================================================== cd solvate; ./Run.solvateshell This is a long test; please wait patiently... sleap: ../common/numvec.hpp:197: mort::numvec mort::operator+(const mort::numvec&, const mort::numvec&): Assertion `a.size() == b.size()' failed. ./Run.solvateshell: line 16: 5077 Aborted ../../../exe/sleap < leap.in > solvateshell.out diffing hpvshell.pdb.save with hpvshell.pdb PASSED ============================================================== cd amoeba; ./Run.amoeba diffing jac_2.prmtop.save with jac_2.prmtop possible FAILURE: check jac_2.prmtop.dif ============================================================== cd amoeba; ./Run.amoeba_sol diffing hpv.prmtop.save with hpv.prmtop possible FAILURE: check hpv.prmtop.dif ============================================================== cd builder; ./Run.builder diffing water.mol2.save with water.mol2 PASSED ============================================================== diffing wat2.mol2.save with wat2.mol2 PASSED ============================================================== cd addions; ./Run.addions1 sleap: ../common/numvec.hpp:102: mort::numvec& mort::numvec::operator+=(const mort::numvec&): Assertion `size() == x.size()' failed. ./Run.addions1: line 13: 5223 Aborted ../../../exe/sleap < leap.in > addions.out diffing hpv_ion.pdb.save with hpv_ion.pdb PASSED ============================================================== cd addions; ./Run.addions2 diffing hpv_ion2.pdb.save with hpv_ion2.pdb PASSED ============================================================== cd addions; ./Run.addions3 diffing 1zik_ion.mol2.save with 1zik_ion.mol2 PASSED ============================================================== cd molinfo; ./Run.molinfo diffing leap.out.save with leap.out PASSED ============================================================== cd polymer; ./Run.polymer diffing combine.mol2.save with combine.mol2 PASSED ============================================================== diffing sequence.mol2.save with sequence.mol2 PASSED ============================================================== cd polymer; ./Run.impose diffing impose.out.save with impose.out PASSED ============================================================== diffing impose.mol2.save with impose.mol2 PASSED ============================================================== cd polymer; ./Run.polymer2 diffing aa.mol2.save with aa.mol2 PASSED ============================================================== cd polymer; ./Run.zmatrix diffing zmatrix.out.save with zmatrix.out PASSED ============================================================== diffing meoh.mol2.save with meoh.mol2 PASSED ============================================================== cd bondbydis; ./Run.bondbydis diffing wy.sdf.save with wy.sdf PASSED ============================================================== cd DNA; ./Run.DNA1 Warning: there is an atom H2'2 in residue GA1 which does not exist in the model 32! This atom will not be created. Warning: there is an atom H2'2 in residue CA2 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue CA3 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue GA4 which does not exist in the model 34! This atom will not be created. Warning: cannot find template for residue T in our library. You will not be able to save prmtop for this molecule. Warning: cannot find template for residue T in our library. You will not be able to save prmtop for this molecule. Warning: there is an atom H2'2 in residue AA7 which does not exist in the model 33! This atom will not be created. Warning: there is an atom H2'2 in residue AA8 which does not exist in the model 33! This atom will not be created. Warning: there is an atom H2'2 in residue CA9 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue GA10 which does not exist in the model 34! This atom will not be created. Warning: there is an atom H2'2 in residue GA11 which does not exist in the model 34! This atom will not be created. Warning: there is an atom H2'2 in residue CA12 which does not exist in the model 32! This atom will not be created. Warning: there is an atom H2'2 in residue GB13 which does not exist in the model 32! This atom will not be created. Warning: there is an atom H2'2 in residue CB14 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue CB15 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue GB16 which does not exist in the model 34! This atom will not be created. Warning: cannot find template for residue T in our library. You will not be able to save prmtop for this molecule. Warning: cannot find template for residue T in our library. You will not be able to save prmtop for this molecule. Warning: there is an atom H2'2 in residue AB19 which does not exist in the model 33! This atom will not be created. Warning: there is an atom H2'2 in residue AB20 which does not exist in the model 33! This atom will not be created. Warning: there is an atom H2'2 in residue CB21 which does not exist in the model 31! This atom will not be created. Warning: there is an atom H2'2 in residue GB22 which does not exist in the model 34! This atom will not be created. Warning: there is an atom H2'2 in residue GB23 which does not exist in the model 34! This atom will not be created. Warning: there is an atom H2'2 in residue CB24 which does not exist in the model 32! This atom will not be created. diffing 132d.mol2.save with 132d.mol2 possible FAILURE: check 132d.mol2.dif ============================================================== cd DNA; ./Run.DNA2 diffing 32d.top.save with 32d.top possible FAILURE: check 32d.top.dif ============================================================== cd oldleap; ./Run.oldleap diffing ff91/all_amino91.lib.save with ff91/all_amino91.lib PASSED ============================================================== diffing ff91/all_aminont91.lib.save with ff91/all_aminont91.lib PASSED ============================================================== diffing ff91/all_aminoct91.lib.save with ff91/all_aminoct91.lib PASSED ============================================================== diffing ff91/all_nucleic91.lib.save with ff91/all_nucleic91.lib PASSED ============================================================== diffing ff94/all_amino94.lib.save with ff94/all_amino94.lib PASSED ============================================================== diffing ff94/all_aminont94.lib.save with ff94/all_aminont94.lib PASSED ============================================================== diffing ff94/all_aminoct94.lib.save with ff94/all_aminoct94.lib PASSED ============================================================== diffing ff94/all_nucleic94.lib.save with ff94/all_nucleic94.lib PASSED ============================================================== diffing ff94/all_aminoan94.top.save with ff94/all_aminoan94.top possible FAILURE: check ff94/all_aminoan94.top.dif ============================================================== diffing ff94/all_aminoan94.crd.save with ff94/all_aminoan94.crd PASSED ============================================================== diffing ff94/all_aminonc94.top.save with ff94/all_aminonc94.top possible FAILURE: check ff94/all_aminonc94.top.dif ============================================================== diffing ff94/all_aminonc94.crd.save with ff94/all_aminonc94.crd PASSED ============================================================== diffing ff94/all_dna94.top.save with ff94/all_dna94.top possible FAILURE: check ff94/all_dna94.top.dif ============================================================== diffing ff94/all_dna94.crd.save with ff94/all_dna94.crd PASSED ============================================================== diffing ff94/all_rna94.top.save with ff94/all_rna94.top possible FAILURE: check ff94/all_rna94.top.dif ============================================================== diffing ff94/all_rna94.crd.save with ff94/all_rna94.crd PASSED ============================================================== cd disulfide; ./Run.auto diffing crn.mol2.save with crn.mol2 PASSED ============================================================== cd disulfide; ./Run.manu diffing crn.mol2.save with crn.mol2 PASSED ============================================================== cd disulfide; ./Run.auto.H diffing crn.H.mol2.save with crn.H.mol2 PASSED ============================================================== diffing crn.top.save with crn.top possible FAILURE: check crn.top.dif ============================================================== diffing crn.xyz.save with crn.xyz PASSED ============================================================== cd propdiol; ./Run.test1 diffing mol.prmtop.save with mol.prmtop PASSED ============================================================== diffing test1.out.save with test1.out PASSED ============================================================== cd propdiol; ./Run.test2 diffing mol2.prmtop.save with mol2.prmtop PASSED ============================================================== diffing test2.out.save with test2.out PASSED ============================================================== cd glycam; ./Run.test1 diffing n.pdb.save with n.pdb PASSED ============================================================== cd transform; ./Run.translate diffing meoh_trans1.mol2.save with meoh_trans1.mol2 PASSED ============================================================== diffing meoh_trans2.mol2.save with meoh_trans2.mol2 PASSED ============================================================== cd 14scale; ./Run.14scale_test1 diffing nma1.prmtop.save with nma1.prmtop PASSED ============================================================== cd 14scale; ./Run.14scale_test2 diffing nma2.prmtop.save with nma2.prmtop PASSED ==============================================================