Linux case1 2.6.18-164.11.1.el5 #1 SMP Wed Jan 20 07:32:21 EST 2010 x86_64 x86_64 x86_64 GNU/Linux icc (ICC) 10.1 20090817 ifort (IFORT) 10.1 20090817 mpich2-1.2.1-intel No MKL ./configure intel ===================================================================================== test_at_serial 281 file comparisons passed 2 file comparisons failed 0 tests experienced errors [droe@case1 test]$ cat logs/test_at_serial/2010-03-29_12-35-38.diff possible FAILURE: check ade_1st.out.dif /home/droe/Amber/Release-Cantidate/amber11-28mar10/AmberTools/test/resp 228c228 < qchnge = 0.47635205E-6 --- > qchnge = 0.47635206E-6 --------------------------------------- possible FAILURE: check first.pdb.dif /home/droe/Amber/Release-Cantidate/amber11-28mar10/AmberTools/test/ambpdb_first_rna 3005c3005 < HETATM 3003 X BMH G 178 28.679 -0.173 -12.830 0. 0. 178 N --- > HETATM 3003 X BMH G 178 28.679 -0.172 -12.830 0. 0. 178 N --------------------------------------- ===================================================================================== test_amber_serial 398 file comparisons passed 0 file comparisons failed 0 tests experienced errors ===================================================================================== test_at_parallel (2 proc) 27 file comparisons passed 0 file comparisons failed 2 tests experienced errors Errors: awk: fatal: can't open source file `../numprocs.awk' for reading (No such file or directory) ./Run.rism_min: line 11: [: : integer expression expected Running test to do simple minimization (librism) (this tests the 3D-RISM implementation) ./Run.rism_min: Program error make[1]: *** [rism_test] Error 1 awk: fatal: can't open source file `../numprocs.awk' for reading (No such file or directory) ./Run.rism_md: line 11: [: : integer expression expected Running test to do basic MD (librism) (this tests the 3D-RISM implementation) rismala.c(30): (col. 1) remark: LOOP WAS VECTORIZED. ./Run.rism_md: Program error make[1]: *** [rism_md_test] Error 1 make[1]: Target `test' not remade because of errors. make[1]: Leaving directory `/u1/opt/Amber/Release-Cantidate/amber11-28mar10/AmberTools/test/nab' make: *** [test.nab] Error 2 [Tests try to run even when -rismmpi not compiled] ===================================================================================== test_amber_parallel (2 proc) 346 file comparisons passed 3 file comparisons failed 7 tests experienced errors [droe@case1 test]$ cat logs/test_amber_parallel/2010-03-29_13-46-05.diff possible FAILURE: check mdout.pure_wat_nmr_temp.dif /home/droe/Amber/Release-Cantidate/amber11-28mar10/test/4096wat 282a283 > .00 hours --------------------------------------- possible FAILURE: check mdout.gbrna.min.dif /home/droe/Amber/Release-Cantidate/amber11-28mar10/test/gb_rna [For some reason the results are printed a second time] 76a77,86 > Maximum number of minimization cycles reached. > FINAL RESULTS > NSTEP ENERGY RMS GMAX NAME NUMBER > 1 -4.1080E+3 2.0481E+1 1.0292E+2 N1 554 > BOND = 169.8648 ANGLE = 317.5438 DIHED = 418.4878 > VDWAALS = -356.1385 EEL = 2159.3372 EGB = -4683.2630 > 1-4 VDW = 163.4163 1-4 EEL = -2297.2470 RESTRAINT = 0. > -------------------------------------------------------------------------------- > 5. TIMINGS > -------------------------------------------------------------------------------- --------------------------------------- possible FAILURE: check cox2.out.dif /home/droe/Amber/Release-Cantidate/amber11-28mar10/test/gb1_cox2 [After the first step the NMR restraints line is not printed] 91a92,93 > Etot = -14328.8469 EKtot = 13333.5969 EPtot = -27662 > NSTEP = 2 TIME(PS) = 350.502 TEMP(K) = 296.64 PRESS = 0. 98,99c100,101 < NMR restraints: Bond = 3.344 Angle = 0. Torsion = 0. < =============================================================================== --- > NSTEP = 3 TIME(PS) = 350.503 TEMP(K) = 296.61 PRESS = 0. > Etot = -14329.2238 EKtot = 13332.1330 EPtot = -27661 107,108c109,110 < NMR restraints: Bond = 3.433 Angle = 0. Torsion = 0. < =============================================================================== --- > NSTEP = 4 TIME(PS) = 350.504 TEMP(K) = 296.63 PRESS = 0. > Etot = -14328.5862 EKtot = 13332.7871 EPtot = -27661 116,117c118,119 < NMR restraints: Bond = 3.506 Angle = 0. Torsion = 0. < =============================================================================== --- > NSTEP = 5 TIME(PS) = 350.505 TEMP(K) = 296.71 PRESS = 0. > Etot = -14328.1275 EKtot = 13336.5257 EPtot = -27664 --------------------------------------- Errors: cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_2D-PMF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source sander.LES.MPI 0000000000754E77 Unknown Unknown Unknown sander.LES.MPI 00000000004DFE81 Unknown Unknown Unknown sander.LES.MPI 000000000050844E Unknown Unknown Unknown sander.LES.MPI 00000000004B8700 Unknown Unknown Unknown sander.LES.MPI 00000000004B060A Unknown Unknown Unknown sander.LES.MPI 0000000000404D82 Unknown Unknown Unknown libc.so.6 000000326781D994 Unknown Unknown Unknown sander.LES.MPI 0000000000404CA9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source sander.LES.MPI 0000000000754E77 Unknown Unknown Unknown sander.LES.MPI 00000000004DFE81 Unknown Unknown Unknown sander.LES.MPI 000000000050844E Unknown Unknown Unknown sander.LES.MPI 00000000004B8700 Unknown Unknown Unknown sander.LES.MPI 00000000004B060A Unknown Unknown Unknown sander.LES.MPI 0000000000404D82 Unknown Unknown Unknown libc.so.6 000000326781D994 Unknown Unknown Unknown sander.LES.MPI 0000000000404CA9 Unknown Unknown Unknown rank 0 in job 229 case1_48754 caused collective abort of all ranks exit status of rank 0: return code 174 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source sander.LES.MPI 0000000000754E77 Unknown Unknown Unknown sander.LES.MPI 00000000004DFE81 Unknown Unknown Unknown sander.LES.MPI 000000000050844E Unknown Unknown Unknown sander.LES.MPI 00000000004B8700 Unknown Unknown Unknown sander.LES.MPI 00000000004B060A Unknown Unknown Unknown sander.LES.MPI 0000000000404D82 Unknown Unknown Unknown libc.so.6 000000326781D994 Unknown Unknown Unknown sander.LES.MPI 0000000000404CA9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source sander.LES.MPI 0000000000754E77 Unknown Unknown Unknown sander.LES.MPI 00000000004DFE81 Unknown Unknown Unknown sander.LES.MPI 000000000050844E Unknown Unknown Unknown sander.LES.MPI 00000000004B8700 Unknown Unknown Unknown sander.LES.MPI 00000000004B060A Unknown Unknown Unknown sander.LES.MPI 0000000000404D82 Unknown Unknown Unknown libc.so.6 000000326781D994 Unknown Unknown Unknown sander.LES.MPI 0000000000404CA9 Unknown Unknown Unknown rank 1 in job 230 case1_48754 caused collective abort of all ranks exit status of rank 1: return code 174 rank 0 in job 230 case1_48754 caused collective abort of all ranks exit status of rank 0: return code 174 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/poh_dbonds_umb_dg_UFF_9DG && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 rank 1 in job 232 case1_48754 caused collective abort of all ranks exit status of rank 1: killed by signal 11 rank 0 in job 232 case1_48754 caused collective abort of all ranks exit status of rank 0: killed by signal 11 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 rank 1 in job 233 case1_48754 caused collective abort of all ranks exit status of rank 1: killed by signal 11 rank 0 in job 233 case1_48754 caused collective abort of all ranks exit status of rank 0: killed by signal 11 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 rank 1 in job 234 case1_48754 caused collective abort of all ranks exit status of rank 1: killed by signal 11 rank 0 in job 234 case1_48754 caused collective abort of all ranks exit status of rank 0: killed by signal 11 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 rank 1 in job 235 case1_48754 caused collective abort of all ranks exit status of rank 1: killed by signal 11 rank 0 in job 235 case1_48754 caused collective abort of all ranks exit status of rank 0: killed by signal 11 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored) cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full_TST-freqf && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 rank 1 in job 236 case1_48754 caused collective abort of all ranks exit status of rank 1: killed by signal 11 rank 0 in job 236 case1_48754 caused collective abort of all ranks exit status of rank 0: killed by signal 11 ./Run.evb: Program error make: [test.sander.EVB] Error 1 (ignored)