psolver make check fail

[Junho Lee]

When I build psolver with gfortran 6.4 , mpich 3.2.1 and threaded intel mkl
with FCFLAGS="-O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g" in Ubuntu 18.04, some checks are failed.

make check
make PS_Check PS_Program PS_Exercise Generalized_PSolver Fock PS_StressCheck PSolver_examples
make[1]: Entering directory '/home/list1331/Downloads/spred-suite/psolver-1.8/tests'
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o PS_Check.o PS_Check.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o functions.o functions.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o PS_Check PS_Check.o functions.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o PS_Program.o PS_Program.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o PS_Program PS_Program.o functions.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o PS_Exercise.o PS_Exercise.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o PS_Exercise PS_Exercise.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o Generalized_PSolver.o Generalized_PSolver.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o Generalized_PSolver Generalized_PSolver.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o Fock.o Fock.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o Fock Fock.o functions.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o PS_StressCheck.o PS_StressCheck.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o PS_StressCheck PS_StressCheck.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -c -o PSolver_examples.o PSolver_examples.f90
mpif90 -I. -I../src -I../src -I/home/list1331/program/bigdft/include -O2 -Wno-error -fbounds-check -fbacktrace -ffpe-trap=invalid,zero,overflow -fopenmp -m64 -g -L../src -L/home/list1331/program/bigdft/lib -o PSolver_examples PSolver_examples.o functions.o ../src/libPSolver-1.a -lfutile-1 -lyaml -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
make[1]: Leaving directory '/home/list1331/Downloads/spred-suite/psolver-1.8/tests'
python /home/list1331/program/bigdft/lib/python2.7/site-packages/f_regtest.py --fldiff=/home/list1331/program/bigdft/lib/python2.7/site-packages/fldiff_yaml.py \
       --tols=./tols.yaml --srcdir=. \
       --exclusive=
Parsing arguments with method argparse...
{'tols': './tols.yaml', 'srcdir': '.', 'fldiff': '/home/list1331/program/bigdft/lib/python2.7/site-packages/fldiff_yaml.py', 'exclusive': ['']}
executing: mpirun -np 2 ./PS_Program -n [64,64,64] -g P > PS_Basics.out.yaml
executing: mpirun -np 2 ./PS_Program -n [32,64,48] -g S >> PS_Basics.out.yaml
executing: mpirun -np 2 ./PS_Program -n [32,64,48] -g S -d [90,89,90] >> PS_Basics.out.yaml
executing: mpirun -np 2 ./PS_Program -n [32,64,48] -g S -d [90,60,90] >> PS_Basics.out.yaml
Label "PS_Basics": No new patterns to ignore
---
Maximum discrepancy: 4.263256414560601e-14
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 1.8
Test succeeded: True
Remarks (PS_Basics): !!map
  Report: {Document: 0, Elapsed Time (s): 1.796454057, Failed_checks: 0, Max_Diff: 4.263256414560601e-14,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 9.094947017729282e-12
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 0.17
Test succeeded: True
Remarks (PS_Basics): !!map
  Report: {Document: 1, Elapsed Time (s): 0.165766282, Failed_checks: 0, Max_Diff: 9.094947017729282e-12,
    Memory_leaks (B): 0, Missed_items: 0}
---
All tolerances: !!map
  Expected Eh: 2.3e-10
  Memory Consumption Report:
    Memory occupation:
      Memory Peak of process: null
  Poisson Kernel Initialization:
    environment:
      minres: 1.0e-06
  Report on comparison:
    Ehartree: 2.0e-10
    Ehartree diff: 2.0e-10
    Max diff: 6.65e-14
  dipole:
  - 0.0013688509999999904
  monopole: 1e-8
  potential integral: 8.0e-11
Failure reason: Difference
Maximum discrepancy: 0.0013688509999999904
Maximum tolerance applied: 7.76e-09
Platform: unknown
Seconds needed for the test: 0.28
Test succeeded: False
Remarks (PS_Basics): !!map
  FAILURE:
    dipole:
      Path:
      - - dipole
        - [0]
      bigtol: 7.76e-09
      diff: 0.0013688509999999904
      ref: -0.078433387
      tols: 7.76e-09
      val: -0.077064536
  Report: {Document: 2, Elapsed Time (s): 0.284956865, Failed_checks: 1, Max_Diff: 0.0013688509999999904,
    Memory_leaks (B): 0, Missed_items: 0}
---
Suggestion for tolerances (WARNING! Beware of too high values): !!map
  PS_Basics:
    dipole: 0.0013688509999999904
---
All tolerances: !!map
  Expected Eh: 2.3e-10
  Memory Consumption Report:
    Memory occupation:
      Memory Peak of process: null
  Poisson Kernel Initialization:
    environment:
      minres: 1.0e-06
  Report on comparison:
    Ehartree: 2.0e-10
    Ehartree diff: 2.0e-10
    Max diff: 6.65e-14
  dipole:
  - 0.09812079999999979
  monopole: 1e-8
  potential integral: 8.0e-11
Failure reason: Difference
Maximum discrepancy: 0.09812079999999979
Maximum tolerance applied: 7.76e-09
Platform: unknown
Seconds needed for the test: 0.31
Test succeeded: False
Remarks (PS_Basics): !!map
  FAILURE:
    dipole:
      Path:
      - - dipole
        - [0]
      bigtol: 7.76e-09
      diff: 0.09812079999999979
      ref: -2.352393
      tols: 7.76e-09
      val: -2.4505138
  Report: {Document: 3, Elapsed Time (s): 0.307234505, Failed_checks: 1, Max_Diff: 0.09812079999999979,
    Memory_leaks (B): 0, Missed_items: 0}
---
Suggestion for tolerances (WARNING! Beware of too high values): !!map
  PS_Basics:
    dipole: 0.09812079999999979
---
Document number: 4
Failure reason: Difference
Maximum discrepancy: 0.09812079999999979
Maximum tolerance applied: 7.76e-09
Platform: unknown
Seconds needed for the test: 2.55
Test succeeded: False
executing: mpirun -np 2 ./PS_Check -n [57,48,63] -g F > PS_Check.out.yaml
executing: mpirun -np 2 ./PS_Check -n [64,64,64] -g P >> PS_Check.out.yaml
executing: mpirun -np 2 ./PS_Check -n [32,64,48] -g S >> PS_Check.out.yaml
executing: mpirun -np 2 ./PS_Check -n [51,55,64] -g W >> PS_Check.out.yaml
Label "PS_Check": No new keys to ignore
Label "PS_Check": No new patterns to ignore
---
Maximum discrepancy: 9.997558336749535e-14
Maximum tolerance applied: 5.0e-16
Platform: list1331-15U560-KA50K
Seconds needed for the test: 0.67
Test succeeded: True
Remarks (PS_Check): !!map
  Report: {Document: 0, Elapsed Time (s): 0.670665148, Failed_checks: 0, Max_Diff: 9.997558336749535e-14,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 2.837623469532e-10
Maximum tolerance applied: 5.0e-16
Platform: list1331-15U560-KA50K
Seconds needed for the test: 0.39
Test succeeded: True
Remarks (PS_Check): !!map
  Report: {Document: 1, Elapsed Time (s): 0.386958958, Failed_checks: 0, Max_Diff: 2.837623469532e-10,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 3.730349362741e-13
Maximum tolerance applied: 5.0e-16
Platform: list1331-15U560-KA50K
Seconds needed for the test: 0.27
Test succeeded: True
Remarks (PS_Check): !!map
  Report: {Document: 2, Elapsed Time (s): 0.271770974, Failed_checks: 0, Max_Diff: 3.730349362741e-13,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 0.0
Maximum tolerance applied: 5.0e-16
Platform: list1331-15U560-KA50K
Seconds needed for the test: 7.09
Test succeeded: True
Remarks (PS_Check): !!map
  Report: {Document: 3, Elapsed Time (s): 7.088112052, Failed_checks: 0, Max_Diff: 0.0,
    Memory_leaks (B): 0, Missed_items: 0}
---
Document number: 4
Maximum discrepancy: 2.837623469532e-10
Maximum tolerance applied: 5.0e-16
Platform: list1331-15U560-KA50K
Seconds needed for the test: 8.42
Test succeeded: True
executing: mpirun -np 2 ./Generalized_PSolver -n [57,49,63] -m PCG -c yes -l no > GPS_PCG.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [57,49,63] -m PCG -b yes -l no >> GPS_PCG.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m PCG -f [90,41,90] -g S -l no >> GPS_PCG.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m PCG -g W -l no >> GPS_PCG.out.yaml

Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.

Backtrace for this error:
#0 0x7fbf123adea7 in ???
#1 0x7fbf123ad0dd in ???
#2 0x7fbf10f17f1f in ???
#3 0x7fbf12002ad0 in ???
#4 0x55df0197a53b in gauss_conv_scf_
 at /home/list1331/Downloads/spred-suite/psolver-1.8/src/Build_Kernel.f90:1630
#5 0x55df0197acf0 in gauconv_ffts_
 at /home/list1331/Downloads/spred-suite/psolver-1.8/src/Build_Kernel.f90:1371
#6 0x55df0198441e in wires_kernel_
 at /home/list1331/Downloads/spred-suite/psolver-1.8/src/Build_Kernel.f90:2331
#7 0x55df0193bb96 in __poisson_solver_MOD_pkernel_set
 at /home/list1331/Downloads/spred-suite/psolver-1.8/src/createKernel.f90:494
#8 0x55df01917135 in gps_3d
 at /home/list1331/Downloads/spred-suite/psolver-1.8/tests/Generalized_PSolver.f90:420
#9 0x55df018d5b38 in main
 at /home/list1331/Downloads/spred-suite/psolver-1.8/tests/Generalized_PSolver.f90:11
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m VAC -e 5 -g S -f [90,41,90] -l no >> GPS_PCG.out.yaml
In data file: did not find expected <document start>
  in "<byte string>", line 615, column 1
---
Failure reason: Crash
Maximum discrepancy: 0.0
Maximum tolerance applied: -1.0
Platform: None
Seconds needed for the test: 0.0
Test succeeded: False
executing: mpirun -np 2 ./Generalized_PSolver -n [57,49,63] -m SC -l no > GPS_PI.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [57,49,63] -m SC -b yes -l no >> GPS_PI.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m VAC -e 6 -g S -f [90,41,90] -l no >> GPS_PI.out.yaml
Label "GPS_PI": No new keys to ignore
Label "GPS_PI": No new patterns to ignore
---
Maximum discrepancy: 6.679101716144942e-13
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 1.77
Test succeeded: True
Remarks (GPS_PI): !!map
  Report: {Document: 0, Elapsed Time (s): 1.770186096, Failed_checks: 0, Max_Diff: 6.679101716144942e-13,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 5.897504706808832e-13
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 1.83
Test succeeded: True
Remarks (GPS_PI): !!map
  Report: {Document: 1, Elapsed Time (s): 1.829192424, Failed_checks: 0, Max_Diff: 5.897504706808832e-13,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 2.0372681319713593e-10
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 3.76
Test succeeded: True
Remarks (GPS_PI): !!map
  Report: {Document: 2, Elapsed Time (s): 3.758408288, Failed_checks: 0, Max_Diff: 2.0372681319713593e-10,
    Memory_leaks (B): 0, Missed_items: 0}
---
Document number: 3
Maximum discrepancy: 2.0372681319713593e-10
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 7.36
Test succeeded: True
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m PCG -g S -p yes -i '{environment: {minres: 1.e-6, pb_minres: 1.e-6}}' -l no > GPS_mPB.out.yaml
executing: mpirun -np 2 ./Generalized_PSolver -n [60,78,70] -m VAC -e 8 -g S -f [90,41,90] -p yes -l no >> GPS_mPB.out.yaml
Label "GPS_mPB": No new keys to ignore
Label "GPS_mPB": No new patterns to ignore
---
Maximum discrepancy: 4.2782630771398544e-09
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 2.28
Test succeeded: True
Remarks (GPS_mPB): !!map
  Report: {Document: 0, Elapsed Time (s): 2.284579794, Failed_checks: 0, Max_Diff: 4.2782630771398544e-09,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 0.0
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 3.01
Test succeeded: True
Remarks (GPS_mPB): !!map
  Report: {Document: 1, Elapsed Time (s): 3.012835965, Failed_checks: 0, Max_Diff: 0.0,
    Memory_leaks (B): 0, Missed_items: 0}
---
Document number: 2
Maximum discrepancy: 4.2782630771398544e-09
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 5.3
Test succeeded: True
executing: mpirun -np 2 ./PS_StressCheck -n 50 -g P -s 50 > PS_StressCheck.out.yaml
executing: mpirun -np 2 ./PS_StressCheck -n 50 -g P -s 50 -v yes >> PS_StressCheck.out.yaml
executing: mpirun -np 2 ./PS_StressCheck -n 50 -g P -s 50 -d [47,60,80] >> PS_StressCheck.out.yaml
Label "PS_StressCheck": No new patterns to ignore
---
Maximum discrepancy: 5.002220859751105e-12
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 4.56
Test succeeded: True
Remarks (PS_StressCheck): !!map
  Report: {Document: 0, Elapsed Time (s): 4.564770593, Failed_checks: 0, Max_Diff: 5.002220859751105e-12,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 2.0463630789890885e-12
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 1.6
Test succeeded: True
Remarks (PS_StressCheck): !!map
  Report: {Document: 1, Elapsed Time (s): 1.595872602, Failed_checks: 0, Max_Diff: 2.0463630789890885e-12,
    Memory_leaks (B): 0, Missed_items: 0}
---
Maximum discrepancy: 3.865352482534945e-12
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 4.61
Test succeeded: True
Remarks (PS_StressCheck): !!map
  Report: {Document: 2, Elapsed Time (s): 4.612602371, Failed_checks: 0, Max_Diff: 3.865352482534945e-12,
    Memory_leaks (B): 0, Missed_items: 0}
---
Document number: 3
Maximum discrepancy: 5.002220859751105e-12
Maximum tolerance applied: 5.0e-16
Platform: unknown
Seconds needed for the test: 10.77
Test succeeded: True
Final report for writings in stdout ('passed' means all significant floats are correct):
Final report for yaml outputs: if succeeded max diff (significant epsilon)
. GPS_PCG Failed: 0.0e+00 > -1.0e+00 (Crash) 0.00s
. GPS_PI Succeeded: 2.0e-10 (5.0e-16) 7.36s
. GPS_mPB Succeeded: 4.3e-09 (5.0e-16) 5.30s
. PS_Basics Failed: 9.8e-02 > 7.8e-09 (Difference) 2.55s
. PS_Check Succeeded: 2.8e-10 (5.0e-16) 8.42s
. PS_StressCheck Succeeded: 5.0e-12 (5.0e-16) 10.77s
---------------------------------------------------------------------------------------------------------
                                                               Time Needed for timed tests: 0h 0m 34.4s
Test set failed (2 failed, 4 succeeded), check the above report!
Makefile:700: recipe for target 'report' failed
make: *** [report] Error 1