Re: [AMBER] pmemd.cuda test possible failure

From: Freddy Bernal via AMBER <amber.ambermd.org>
Date: Wed, 01 Mar 2023 12:34:28 +0100

Dear Prof. Case,

Thanks for the answer. I'm running Amber22 under Ubuntu 20.04.5 LTS with two GPU cards Nvidia Quadro P5000. As for compilers, the system is using cuda 11.2.2, gcc 4:9.3.0, gfortran 4:9.3.0, GNU Make 4.2.1.

The log file is below. The diff file can be downloaded from https://nextcloud.hki-jena.de/index.php/s/LFs2BB5FmS2LmBs

I hope you can help me.

Best regards,

Freddy


log file

make[2]: Entering directory '/home/tga_user/amber22/test'
cd cuda && make -k test.pmemd.cuda PREC_MODEL=DPFP
make[3]: Entering directory '/home/tga_user/amber22/test/cuda'
------------------------------------
Running CUDA Implicit solvent tests.
  Precision Model = DPFP
------------------------------------
cd gb_ala3/ && ./Run.igb1_ntc1_min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing igb1_ntc1_min.out.GPU_DPFP with igb1_ntc1_min.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb1_ntc1.out.GPU_DPFP with irest1_ntt0_igb1_ntc1.out
PASSED
==============================================================
diffing irest1_ntt0_igb1_ntc1.rst.GPU_DPFP with irest1_ntt0_igb1_ntc1.rst
PASSED
==============================================================
diffing irest1_ntt0_igb1_ntc1.mdcrd.GPU_DPFP with irest1_ntt0_igb1_ntc1.mdcrd
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_hotstart DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest0_ntt0_igb1_ntc1_hotstart.out.GPU_DPFP with irest0_ntt0_igb1_ntc1_hotstart.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_coldstart DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest0_ntt0_igb1_ntc1_coldstart.out.GPU_DPFP with irest0_ntt0_igb1_ntc1_coldstart.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb1_ntc2.out.GPU_DPFP with irest1_ntt0_igb1_ntc2.out
PASSED
==============================================================
diffing irest1_ntt0_igb1_ntc2.rst.GPU_DPFP with irest1_ntt0_igb1_ntc2.rst
PASSED
==============================================================
diffing irest1_ntt0_igb1_ntc2.mdcrd.GPU_DPFP with irest1_ntt0_igb1_ntc2.mdcrd
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb2_ntc1.out.GPU_DPFP with irest1_ntt0_igb2_ntc1.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb2_ntc2.out.GPU_DPFP with irest1_ntt0_igb2_ntc2.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc1.out.GPU_DPFP with irest1_ntt0_igb5_ntc1.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb7_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb7_ntc2.out.GPU_DPFP with irest1_ntt0_igb7_ntc2.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb8_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb8_ntc2.out.GPU_DPFP with irest1_ntt0_igb8_ntc2.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc2.out.GPU_DPFP with irest1_ntt0_igb5_ntc2.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_ntr1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc2_ntr1.out.GPU_DPFP with irest1_ntt0_igb5_ntc2_ntr1.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_saltcon DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc2_saltcon.out.GPU_DPFP with irest1_ntt0_igb5_ntc2_saltcon.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_rgbmax DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc2_rgbmax.out.GPU_DPFP with irest1_ntt0_igb5_ntc2_rgbmax.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_alpb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt0_igb5_ntc2_alpb.out.GPU_DPFP with irest1_ntt0_igb5_ntc2_alpb.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt1_igb1_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt1_igb1_ntc2.out.GPU_DPFP with irest1_ntt1_igb1_ntc2.out
PASSED
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt2_igb1_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt2_igb1_ntc2.out.GPU_DPFP with irest1_ntt2_igb1_ntc2.out
possible FAILURE: (ignored) check irest1_ntt2_igb1_ntc2.out.dif
==============================================================
cd gb_ala3/ && ./Run.irest1_ntt3_igb1_ntc2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing irest1_ntt3_igb1_ntc2.out.GPU_DPFP with irest1_ntt3_igb1_ntc2.out
possible FAILURE: (ignored) check irest1_ntt3_igb1_ntc2.out.dif
==============================================================
cd nmropt/gb/multi-angle/ && ./Run.nmropt_2angle_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd nmropt/gb/angle_torsion_com/ && ./Run.angdih_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing angtorCOM_gb_output.GPU_DPFP with angtorCOM_gb_output
PASSED
==============================================================
diffing angtorCOM_gb_vs_t.GPU_DPFP with angtorCOM_gb_vs_t
PASSED
==============================================================
cd chamber/dhfr/ && ./Run.dhfr_charmm.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_min.GPU_DPFP with mdout.dhfr_charmm_min
PASSED
==============================================================
cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_min.GPU_DPFP with mdout.dhfr_charmm_min
PASSED
==============================================================
cd nucleosome/ && ./Run_min.1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing nucleosome_min.out.GPU_DPFP with nucleosome_min.out
PASSED
==============================================================
---------------------------------------------
Running Extended CUDA Implicit solvent tests.
      Precision Model = DPFP
---------------------------------------------
cd trpcage/ && ./Run_md_trpcage DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing trpcage_md.out.GPU_DPFP with trpcage_md.out
PASSED
==============================================================
cd myoglobin/ && ./Run_md_myoglobin DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing myoglobin_md.out.GPU_DPFP with myoglobin_md.out
PASSED
==============================================================
cd myoglobin/ && ./Run_md_myoglobin_igb7 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing myoglobin_md_igb7.out.GPU_DPFP with myoglobin_md_igb7.out
PASSED
==============================================================
cd myoglobin/ && ./Run_md_myoglobin_igb8 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing myoglobin_md_igb8.out.GPU_DPFP with myoglobin_md_igb8.out
PASSED
==============================================================
cd myoglobin/ && ./Run_md_myoglobin_igb8_gbsa DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing myoglobin_md_igb8_gbsa.out.GPU_DPFP with myoglobin_md_igb8_gbsa.out
PASSED
==============================================================
cd myoglobin/ && ./Run_md_myoglobin_igb8_gbsa3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing myoglobin_md_igb8_gbsa3.out.GPU_DPFP with myoglobin_md_igb8_gbsa3.out
PASSED
==============================================================
cd gbsa_xfin/ && ./Run.gbsa3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gbsa3_out.GPU_DPFP with mdout.gbsa3_out
PASSED
==============================================================
cd cnstph/implicit/ && ./Run.cnstph DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing cpout.GPU_DPFP with cpout
PASSED
==============================================================
cd cnste/implicit/ && ./Run.cnste DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing ceout.GPU_DPFP with ceout
PASSED
==============================================================
cd cnstphe/implicit/ && ./Run.cnstphe DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing cpout.GPU_DPFP with cpout
PASSED
==============================================================
diffing ceout.GPU_DPFP with ceout
PASSED
==============================================================
cd chamber/dhfr/ && ./Run.dhfr_charmm.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_md.GPU_DPFP with mdout.dhfr_charmm_md
PASSED
==============================================================
cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_md.GPU_DPFP with mdout.dhfr_charmm_md
PASSED
==============================================================
cd kmmd/kmmd_pmemd_gb/ && ./Run.kmmd DPFP
diffing mdout.GPU_DPFP.save with mdout.GPU_DPFP
possible FAILURE: check mdout.GPU_DPFP.dif
==============================================================
cd nucleosome/ && ./Run_md.1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing nucleosome_md1_ntt1.out.GPU_DPFP with nucleosome_md1_ntt1.out
PASSED
==============================================================
cd nucleosome/ && ./Run_md.2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing nucleosome_md2_ntt0.out.GPU_DPFP with nucleosome_md2_ntt0.out
PASSED
==============================================================
cd amd/rna_gb && ./Run.gb.amd1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.amd1.GPU_DPFP with mdout.gb.amd1
PASSED
==============================================================
cd amd/rna_gb && ./Run.gb.amd2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.amd2.GPU_DPFP with mdout.gb.amd2
PASSED
==============================================================
cd amd/rna_gb && ./Run.gb.amd3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.amd3.GPU_DPFP with mdout.gb.amd3
PASSED
==============================================================
cd nmropt/gb/angle/ && ./Run.nmropt_1angle_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing angle_gb_vs_t.GPU_DPFP with angle_gb_vs_t
PASSED
==============================================================
cd nmropt/gb/distance/ && ./Run.dist_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing dist_gb_vs_t.GPU_DPFP with dist_gb_vs_t
PASSED
==============================================================
cd nmropt/gb/distance_COM/ && ./Run.distCOM_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing distCOM_gb_vs_t.GPU_DPFP with distCOM_gb_vs_t
PASSED
==============================================================
cd nmropt/gb/jar_distance_COM/ && ./Run.jar_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing distCOM_gb_vs_t.GPU_DPFP with distCOM_gb_vs_t
PASSED
==============================================================
cd nmropt/gb/jar_distance/ && ./Run.jar_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing dist_gb_vs_t.GPU_DPFP with dist_gb_vs_t
PASSED
==============================================================
cd nmropt/gb/jar_torsion/ && ./Run.jar_torsion DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing jartorsion_gb.dat.GPU_DPFP with jartorsion_gb.dat
PASSED
==============================================================
cd nmropt/gb/nmropt_1_torsion/ && ./Run.nmropt_1_torsion DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing torsion_gb.dat.GPU_DPFP with torsion_gb.dat
PASSED
==============================================================
cd nmropt/gb/tautp/ && ./Run.nmropt_1tautp_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd nmropt/gb/temp/ && ./Run.nmropt_1temp_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd nmropt/gb/angle_torsion_com/ && ./Run.angdih_gb DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing angtorCOM_gb_output.GPU_DPFP with angtorCOM_gb_output
PASSED
==============================================================
diffing angtorCOM_gb_vs_t.GPU_DPFP with angtorCOM_gb_vs_t
PASSED
==============================================================
cd kmmd/kmmd_pmemd_gb && ./Run.kmmd DPFP yes
diffing mdout.GPU_DPFP.save with mdout.GPU_DPFP
possible FAILURE: check mdout.GPU_DPFP.dif
==============================================================
---------------------------------------------
Running Extended CUDA Explicit solvent tests.
      Precision Model = DPFP
---------------------------------------------
cd 4096wat/ && ./Run.pure_wat DPFP yes
diffing mdout.pure_wat.GPU_DPFP with mdout.pure_wat
PASSED
==============================================================
cd 4096wat/ && ./Run.pure_wat_fswitch DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.pure_wat_fswitch.GPU_DPFP with mdout.pure_wat_fswitch
PASSED
==============================================================
cd 4096wat/ && ./Run.pure_wat_efield DPFP yes
diffing mdout.pure_wat_efield.GPU_DPFP with mdout.pure_wat_efield
PASSED
==============================================================
cd 4096wat_oct/ && ./Run.pure_wat_oct_NVE DPFP yes
diffing mdout.pure_wat_oct_nve.GPU_DPFP with mdout.pure_wat_oct_nve
PASSED
==============================================================
diffing mdcrd.pure_wat_oct_nve.GPU_DPFP with mdcrd.pure_wat_oct_nve
PASSED
==============================================================
cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.pure_wat_oct_nvt_ntt1.GPU_DPFP with mdout.pure_wat_oct_nvt_ntt1
PASSED
==============================================================
diffing mdcrd.pure_wat_oct_nvt_ntt1.GPU_DPFP with mdcrd.pure_wat_oct_nvt_ntt1
PASSED
==============================================================
cd 4096wat_oct/ && ./Run.pure_wat_oct_NPT_NTT1 DPFP yes
diffing mdout.pure_wat_oct_npt_ntt1.GPU_DPFP with mdout.pure_wat_oct_npt_ntt1
PASSED
==============================================================
diffing mdcrd.pure_wat_oct_npt_ntt1.GPU_DPFP with mdcrd.pure_wat_oct_npt_ntt1
PASSED
==============================================================
cd large_solute_count/ && ./Run.ntb2_ntt1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.ntb2_ntt1.GPU_DPFP with mdout.ntb2_ntt1
PASSED
==============================================================
cd jac/ && ./Run.jac DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing jac.out.GPU_DPFP with jac.out
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.GPU_DPFP with mdout.dhfr
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.ntr1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.ntr1.GPU_DPFP with mdout.dhfr.ntr1
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.ntb2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.ntb2.GPU_DPFP with mdout.dhfr.ntb2
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.ntb2_ntt1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.ntb2_ntt1.GPU_DPFP with mdout.dhfr.ntb2_ntt1
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.ntb2_ntt1_ntr1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr.ntb2_ntt1_ntr1.GPU_DPFP with mdout.dhfr.ntb2_ntt1_ntr1
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.noshake DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.noshake.GPU_DPFP with mdout.dhfr.noshake
PASSED
==============================================================
cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_md
PASSED
==============================================================
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_md.GPU_DPFP with mdout.dhfr_charmm_pbc_md
PASSED
==============================================================
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_NPT.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_md_NPT.GPU_DPFP with mdout.dhfr_charmm_pbc_md_NPT
PASSED
==============================================================
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.md DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_md
PASSED
==============================================================
cd ips/ && ./Run.ips DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.ips.GPU_DPFP with mdout.ips
PASSED
==============================================================
cd amd/dhfr_pme && ./Run.pme.amd1 DPFP yes
diffing mdout.pme.amd1.GPU_DPFP with mdout.pme.amd1
PASSED
==============================================================
cd amd/dhfr_pme && ./Run.pme.amd2 DPFP yes
diffing mdout.pme.amd2.GPU_DPFP with mdout.pme.amd2
PASSED
==============================================================
cd amd/dhfr_pme && ./Run.pme.amd3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.pme.amd3.GPU_DPFP with mdout.pme.amd3
PASSED
==============================================================
cd amd/gact_ips && ./Run.ips.amd1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.ips.amd1.GPU_DPFP with mdout.ips.amd1
PASSED
==============================================================
cd amd/gact_ips && ./Run.ips.amd2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.ips.amd2.GPU_DPFP with mdout.ips.amd2
PASSED
==============================================================
cd amd/gact_ips && ./Run.ips.amd3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.ips.amd3.GPU_DPFP with mdout.ips.amd3
PASSED
==============================================================
cd scaledMD && ./Run.scaledMD DPFP yes
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd nmropt/pme/angle/ && ./Run.nmropt_1angle_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing angle_pbc_vs_t.GPU_DPFP with angle_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/distance/ && ./Run.dist_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing dist_pbc_vs_t.GPU_DPFP with dist_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/distance_COM/ && ./Run.distCOM_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing distCOM_pbc_vs_t.GPU_DPFP with distCOM_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/distance_COM/ && ./Run.multi-distCOM-multi-dist_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing multi-distCOM-multi-dist_pbc.GPU_DPFP with multi-distCOM-multi-dist_pbc
PASSED
==============================================================
diffing multi-distCOM-multi-dist_pbc_vs_t.GPU_DPFP with multi-distCOM-multi-dist_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/jar_distance_COM/ && ./Run.jar_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing distCOM_pbc_vs_t.GPU_DPFP with distCOM_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/jar_distance/ && ./Run.jar_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing dist_pbc_vs_t.GPU_DPFP with dist_pbc_vs_t
PASSED
==============================================================
cd nmropt/pme/jar_torsion/ && ./Run.jar_torsion DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing jartorsion_pbc.dat.GPU_DPFP with jartorsion_pbc.dat
PASSED
==============================================================
cd nmropt/pme/nmropt_1_torsion/ && ./Run.nmropt_1_torsion DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing torsion_pbc.dat.GPU_DPFP with torsion_pbc.dat
PASSED
==============================================================
cd nmropt/pme/angle_torsion_com/ && ./Run.angdihmultCOM DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing angtorCOM_output.GPU_DPFP with angtorCOM_output
PASSED
==============================================================
diffing angtorCOM_vs_t.GPU_DPFP with angtorCOM_vs_t
PASSED
==============================================================
cd nmropt/pme/tautp/ && ./Run.nmropt_1tautp_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd nmropt/pme/temp/ && ./Run.nmropt_1temp_pbc DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_box_nvt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip4pew_box_nvt.GPU_DPFP with mdout.tip4pew_box_nvt
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_box_npt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip4pew_box_npt.GPU_DPFP with mdout.tip4pew_box_npt
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_oct_nvt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip4pew_oct_nvt.GPU_DPFP with mdout.tip4pew_oct_nvt
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_oct_npt DPFP yes
diffing mdout.tip4pew_oct_npt.GPU_DPFP with mdout.tip4pew_oct_npt
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_box_npt_mcbar DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip4pew_box_npt_mcbar.GPU_DPFP with mdout.tip4pew_box_npt_mcbar
PASSED
==============================================================
cd tip4pew/ && ./Run.tip4pew_oct_npt_mcbar DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip4pew_oct_npt_mcbar.GPU_DPFP with mdout.tip4pew_oct_npt_mcbar
PASSED
==============================================================
cd tip5p/ && ./Run.tip5p_box_nvt DPFP yes
diffing mdout.tip5p_box_nvt.GPU_DPFP with mdout.tip5p_box_nvt
PASSED
==============================================================
cd tip5p/ && ./Run.tip5p_box_npt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip5p_box_npt.GPU_DPFP with mdout.tip5p_box_npt
PASSED
==============================================================
cd tip5p/ && ./Run.tip5p_oct_nvt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.tip5p_oct_nvt.GPU_DPFP with mdout.tip5p_oct_nvt
PASSED
==============================================================
cd tip5p/ && ./Run.tip5p_oct_npt DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.tip5p_oct_npt.GPU_DPFP with mdout.tip5p_oct_npt
PASSED
==============================================================
cd HMR/ && ./Run.HMR DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
cd lipid_npt_tests/ && ./Run_npt_isotropic.lipid14 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout_npt_isotropic_lipid14.GPU_DPFP with mdout_npt_isotropic_lipid14
PASSED
==============================================================
cd lipid_npt_tests/ && ./Run_npt_anisotropic.lipid14 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout_npt_anisotropic_lipid14.GPU_DPFP with mdout_npt_anisotropic_lipid14
PASSED
==============================================================
cd lipid_npt_tests/ && ./Run_npt_semiisotropic.lipid14 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout_npt_semiisotropic_lipid14.GPU_DPFP with mdout_npt_semiisotropic_lipid14
PASSED
==============================================================
cd cnstph/explicit/ && ./Run.cnstph DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing cpout.GPU_DPFP with cpout
PASSED
==============================================================
cd cnste/explicit/ && ./Run.cnste DPFP yes
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing ceout.GPU_DPFP with ceout
PASSED
==============================================================
cd cnstphe/explicit/ && ./Run.cnstphe DPFP yes
diffing mdout.GPU_DPFP with mdout
PASSED
==============================================================
diffing cpout.GPU_DPFP with cpout
PASSED
==============================================================
diffing ceout.GPU_DPFP with ceout
PASSED
==============================================================
cd kmmd/kmmd_pmemd/ && ./Run.kmmd DPFP yes
diffing mdout.GPU_DPFP.save with mdout.GPU_DPFP
possible FAILURE: check mdout.GPU_DPFP.dif
==============================================================
------------------------------------
Running CUDA Explicit solvent tests.
  Precision Model = DPFP
------------------------------------
cd 4096wat/ && ./Run.vrand DPFP yes
diffing mdout.vrand.GPU_DPFP with mdout.vrand
possible FAILURE: (ignored) check mdout.vrand.dif
==============================================================
cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT2 DPFP yes
diffing mdout.pure_wat_oct_nvt_ntt2.GPU_DPFP with mdout.pure_wat_oct_nvt_ntt2
possible FAILURE: (ignored) check mdout.pure_wat_oct_nvt_ntt2.dif
==============================================================
diffing mdcrd.pure_wat_oct_nvt_ntt2.GPU_DPFP with mdcrd.pure_wat_oct_nvt_ntt2
possible FAILURE: (ignored) check mdcrd.pure_wat_oct_nvt_ntt2.dif
==============================================================
cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.pure_wat_oct_nvt_ntt3.GPU_DPFP with mdout.pure_wat_oct_nvt_ntt3
PASSED
==============================================================
diffing mdcrd.pure_wat_oct_nvt_ntt3.GPU_DPFP with mdcrd.pure_wat_oct_nvt_ntt3
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr.ntb2_ntt3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr.ntb2_ntt3.GPU_DPFP with mdout.dhfr.ntb2_ntt3
possible FAILURE: (ignored) check mdout.dhfr.ntb2_ntt3.dif
==============================================================
cd ips/ && ./Run.ips_ntt3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.ips_ntt3.GPU_DPFP with mdout.ips_ntt3
possible FAILURE: (ignored) check mdout.ips_ntt3.dif
==============================================================
cd npt_ntr_ntt3_oct/ && ./Run.ntp1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.ntp1.GPU_DPFP with mdout.ntp1
possible FAILURE: (ignored) check mdout.ntp1.dif
==============================================================
cd dhfr/ && ./Run.dhfr.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr.min.GPU_DPFP with mdout.dhfr.min
PASSED
==============================================================
cd mcwat && ./Run.mcwat DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.mcwat.GPU_DPFP with mdout.mcwat
possible FAILURE: (ignored) check mdout.mcwat.dif
==============================================================
cd RAMD && ./Run.ramd DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.ramd.GPU_DPFP with mdout.ramd
file ddtmp.mdout.ramd.GPU_DPFP is short
possible FAILURE: (ignored) check mdout.ramd.dif
==============================================================
cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_noshake_min.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_min
PASSED
==============================================================
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_min.GPU_DPFP with mdout.dhfr_charmm_pbc_min
PASSED
==============================================================
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.min DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr_charmm_pbc_noshake_min.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_min
PASSED
==============================================================
cd nfe/ && ./run-pmemd-serial.sh DPFP yes
>>>>>>> doing 'abmd_ANALYSIS'
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/monitor.txt with monitor.txt
PASSED
==============================================================
>>>>>>> doing 'abmd_FLOODING'
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/monitor.txt with monitor.txt
PASSED
==============================================================
diffing save.pmemd/umbrella.save.ncdump with umbrella.ncdump
PASSED
==============================================================
diffing save.pmemd/wt_umbrella.save.ncdump with wt_umbrella.ncdump
PASSED
==============================================================
>>>>>>> doing 'abmd_UMBRELLA'
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/monitor.txt with monitor.txt
PASSED
==============================================================
>>>>>>> doing 'smd'
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/smd.txt with smd.txt
PASSED
==============================================================
>>>>>>> doing 'smd2'
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/work.DPFP.txt with work.txt
PASSED
==============================================================
>>>>>>> doing 'pmd'
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing save.pmemd/mdout with mdout
PASSED
==============================================================
diffing save.pmemd/pmd.txt with pmd.txt
PASSED
==============================================================
cd ff19SB/ && ./Run DPFP yes
diffing mdout.GPU_DPFP.save with mdout.GPU_DPFP
PASSED
==============================================================
cd dhfr/ && ./Run.dhfr_reweight DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.dhfr_reweight.GPU_DPFP with mdout.dhfr_reweight
PASSED
==============================================================
cd ../middle-scheme/4096wat/ && ./Run.pure_wat_middle_scheme.cuda DPFP yes
diffing mdout.pure_wat_middle_scheme.GPU_DPFP with mdout.pure_wat_middle_scheme
possible FAILURE: check mdout.pure_wat_middle_scheme.dif
==============================================================
cd ../middle-scheme/DNA7/ && ./Run.DNA_middle_scheme.cuda DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.DNA_middle_scheme.GPU_DPFP with mdout.DNA_middle_scheme
possible FAILURE: check mdout.DNA_middle_scheme.dif
==============================================================
cd ../middle-scheme/ETH/ && ./Run.ETH_middle_scheme.cuda DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing mdout.ETH_middle_scheme.GPU_DPFP with mdout.ETH_middle_scheme
possible FAILURE: check mdout.ETH_middle_scheme.dif
==============================================================
cd gamd/rna_gb && ./Run.gb.gamd1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.gamd1.GPU_DPFP with mdout.gb.gamd1
PASSED
==============================================================
cd gamd/rna_gb && ./Run.gb.gamd2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.gamd2.GPU_DPFP with mdout.gb.gamd2
PASSED
==============================================================
cd gamd/rna_gb && ./Run.gb.gamd3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
diffing mdout.gb.gamd3.GPU_DPFP with mdout.gb.gamd3
PASSED
==============================================================
cd gamd/dhfr_pme && ./Run.pme.gamd1 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.pme.gamd1.GPU_DPFP with mdout.pme.gamd1
PASSED
==============================================================
cd gamd/dhfr_pme && ./Run.pme.gamd2 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.pme.gamd2.GPU_DPFP with mdout.pme.gamd2
PASSED
==============================================================
cd gamd/dhfr_pme && ./Run.pme.gamd3 DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.pme.gamd3.GPU_DPFP with mdout.pme.gamd3
PASSED
==============================================================
cd gamd/LiGaMD && ./Run.liggamd DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing mdout.pme.ligamd.GPU_DPFP with mdout.pme.ligamd
possible FAILURE: check mdout.pme.ligamd.dif
==============================================================
cd gamd/PepGaMD && ./Run.pepgamd DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.pme.pepgamd.GPU_DPFP with mdout.pme.pepgamd
possible FAILURE: check mdout.pme.pepgamd.dif
==============================================================
cd gamd/PPIGaMD && ./Run.ppigamd DPFP yes
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing mdout.pme.ppigamd.GPU_DPFP with mdout.pme.ppigamd
possible FAILURE: check mdout.pme.ppigamd.dif
==============================================================
#Begin tests
------------------------------------
Running CUDA Virtual Site tests.
cd virtual_sites/tip4p && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing etot.type5_DPFP.save with etot.type5
PASSED
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing etot.type6_DPFP.save with etot.type6
PASSED
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing etot.type7_DPFP.save with etot.type7
PASSED
==============================================================
cd virtual_sites/tip4p && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing virial.type5_DPFP.save with virial.type5
PASSED
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing virial.type6_DPFP.save with virial.type6
PASSED
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing virial.type7_DPFP.save with virial.type7
PASSED
==============================================================
cd virtual_sites/tip5p && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing etot.type8_DPFP.save with etot.type8
PASSED
==============================================================
cd virtual_sites/tip5p && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing virial.type8_DPFP.save with virial.type8
possible FAILURE: check virial.type8.dif
==============================================================
cd virtual_sites/Methanol && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing etot.type10_DPFP.save with etot.type10
PASSED
==============================================================
cd virtual_sites/Methanol && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing virial.type10_DPFP.save with virial.type10
possible FAILURE: check virial.type10.dif
==============================================================
cd virtual_sites/BromoBenzene && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing etot.type4_DPFP.save with etot.type4
PASSED
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing etot.type9_DPFP.save with etot.type9
PASSED
==============================================================
cd virtual_sites/BromoBenzene && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing virial.type4_DPFP.save with virial.type4
possible FAILURE: check virial.type4.dif
==============================================================
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing virial.type9_DPFP.save with virial.type9
possible FAILURE: check virial.type9.dif
==============================================================
cd virtual_sites/DimethylEther && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing etot.type8_DPFP.save with etot.type8
PASSED
==============================================================
cd virtual_sites/DimethylEther && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing virial.type8_DPFP.save with virial.type8
possible FAILURE: check virial.type8.dif
==============================================================
cd virtual_sites/BenzenePi && ./Run.ec DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing etot.type8_DPFP.save with etot.type8
PASSED
==============================================================
cd virtual_sites/BenzenePi && ./Run.npt DPFP
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing virial.type8_DPFP.save with virial.type8
possible FAILURE: check virial.type8.dif
==============================================================
------------------------------------
Running CUDA GTI free energy tests.
cd gti/Na/ && ./Run.NVE DPFP
/home/tga_user/amber22/test/cuda/gti/Na
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVE.o.DPFP with md_NVE.o
PASSED
==============================================================
cd gti/Na/ && ./Run.NVT_ntt1 DPFP
/home/tga_user/amber22/test/cuda/gti/Na
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/Na/ && ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/Na
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt3.o.DPFP with md_NVT_ntt3.o
PASSED
==============================================================
cd gti/Na/ && ./Run.NPT_MC DPFP
/home/tga_user/amber22/test/cuda/gti/Na
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_NPT_MC.o.DPFP with md_NPT_MC.o
PASSED
==============================================================
cd gti/Na/ && ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/Na
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE.o.DPFP with md_SC_NVE.o
PASSED
==============================================================
cd gti/Na/ && ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/Na
diffing md_SC_NVT.o.DPFP with md_SC_NVT.o
PASSED
==============================================================
cd gti/Na/ && ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/Na
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR.o.DPFP with md_SC_NVT_MBAR.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.NVE DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVE.o.DPFP with md_NVE.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.NVT_ntt1 DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt3.o.DPFP with md_NVT_ntt3.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.NPT_MC DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
diffing md_NPT_MC.o.DPFP with md_NPT_MC.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE.o.DPFP with md_SC_NVE.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT.o.DPFP with md_SC_NVT.o
PASSED
==============================================================
cd gti/ligand/ && ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR.o.DPFP with md_SC_NVT_MBAR.o
PASSED
==============================================================
cd gti/complex/ && ./Run.NVE DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_NVE.o.DPFP with md_NVE.o
PASSED
==============================================================
cd gti/complex/ && ./Run.NVT_ntt1 DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/complex/ && ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt3.o.DPFP with md_NVT_ntt3.o
PASSED
==============================================================
cd gti/complex/ && ./Run.NPT_MC DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_NPT_MC.o.DPFP with md_NPT_MC.o
PASSED
==============================================================
cd gti/complex/ && ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVE.o.DPFP with md_SC_NVE.o
PASSED
==============================================================
cd gti/complex/ && ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT.o.DPFP with md_SC_NVT.o
PASSED
==============================================================
cd gti/AFE_TI/campTI && ./Run.campTI DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_TI/campTI
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing campTI.out.DPFP with campTI.out
possible FAILURE: (ignored) check campTI.out.dif
==============================================================
cd gti/AFE_TI/softcore/complex && ./Run.complex DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_TI/softcore/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing complex.out.DPFP with complex.out
PASSED
==============================================================
cd gti/AFE_TI/softcore/electro && ./Run.electro DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_TI/softcore/electro
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing electro.out.DPFP with electro.out
PASSED
==============================================================
cd gti/AFE_TI/softcore/dynlmb && ./Run.dynlmb DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_TI/softcore/dynlmb
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing dynlmb.out.DPFP with dynlmb.out
PASSED
==============================================================
diffing dynlmb.rst.DPFP with dynlmb.rst
PASSED
==============================================================
cd gti/AFE_MBAR/campMBAR && ./Run.campMBAR DPFP SCH=222 ./Run.SC_NVT_MBAR SPFP
/home/tga_user/amber22/test/cuda/gti/AFE_MBAR/campMBAR
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing campMBAR.out.DPFP with campMBAR.out
PASSED
==============================================================
cd gti/AFE_MBAR/softcore/complex && ./Run.complex DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_MBAR/softcore/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing complex.out.DPFP with complex.out
PASSED
==============================================================
cd gti/AFE_MBAR/softcore/electro && ./Run.electro DPFP
/home/tga_user/amber22/test/cuda/gti/AFE_MBAR/softcore/electro
diffing electro.out.DPFP with electro.out
PASSED
==============================================================
cd gti/tishake2vsite && Run.tishake2vsite DPFP
/bin/sh: 1: Run.tishake2vsite: not found
make[3]: [Makefile:289: test.pmemd.cuda.gti.TI] Error 127 (ignored)
------------------------------------
Running CUDA GTI NMR Restratin tests.
cd gti/NMR_Restraint/SimpleTorsion && CASE=A ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/NMR_Restraint/SimpleTorsion
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_A.o.DPFP with md_A.o
possible FAILURE: check md_A.o.dif
==============================================================
cd gti/NMR_Restraint/SimpleTorsion && CASE=B ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/NMR_Restraint/SimpleTorsion
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_B.o.DPFP with md_B.o
possible FAILURE: check md_B.o.dif
==============================================================
cd gti/NMR_Restraint/SimpleTorsion && CASE=C ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/NMR_Restraint/SimpleTorsion
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_C.o.DPFP with md_C.o
possible FAILURE: check md_C.o.dif
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI 12-6-4 tests.
cd gti/1264/MgMD && ./Run.NVT DPFP
/home/tga_user/amber22/test/cuda/gti/1264/MgMD
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/1264/2ionMD && ./Run.NVT DPFP
/home/tga_user/amber22/test/cuda/gti/1264/2ionMD
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/1264/Mg2Zn && ./Run.NVT DPFP
/home/tga_user/amber22/test/cuda/gti/1264/Mg2Zn
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt1.o.DPFP with md_NVT_ntt1.o
PASSED
==============================================================
cd gti/1264/SimpleTI && ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/1264/SimpleTI
diffing md.o.DPFP with md.o
possible FAILURE: (ignored) check md.o.dif
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI BAT tests.
cd gti/BAT/Simple && DIR=for ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/BAT/Simple
diffing md_for.o.DPFP with md_for.o
PASSED
==============================================================
cd gti/BAT/Simple && DIR=back ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/BAT/Simple
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_back.o.DPFP with md_back.o
PASSED
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI Lambda Scheduling.
cd gti/LambdaScheduling/complex/ && SCH=222 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/LambdaScheduling/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
Lambda Scheduling: 3 2 1 0.0000 1.0000
Lambda Scheduling: 4 2 1 0.0000 1.0000
Lambda Scheduling: 5 2 1 0.0000 1.0000
diffing md_SC_NVT_MBAR_222.o.DPFP with md_SC_NVT_MBAR_222.o
PASSED
==============================================================
cd gti/LambdaScheduling/complex/ && SCH=333 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/LambdaScheduling/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
Lambda Scheduling: 3 3 1 0.0000 1.0000
Lambda Scheduling: 4 3 1 0.0000 1.0000
Lambda Scheduling: 5 3 1 0.0000 1.0000
diffing md_SC_NVT_MBAR_333.o.DPFP with md_SC_NVT_MBAR_333.o
PASSED
==============================================================
cd gti/LambdaScheduling/complex/ && SCH=444 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/LambdaScheduling/complex
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
Lambda Scheduling: 3 4 1 0.0000 1.0000
Lambda Scheduling: 4 4 1 0.0000 1.0000
Lambda Scheduling: 5 4 1 0.0000 1.0000
diffing md_SC_NVT_MBAR_444.o.DPFP with md_SC_NVT_MBAR_444.o
PASSED
==============================================================
cd gti/LambdaScheduling/complex/ && SCH=22T ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/LambdaScheduling/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
Lambda Scheduling: 3 2 1 0.0000 1.0000
Lambda Scheduling: 4 2 1 0.0000 1.0000
Lambda Scheduling: 5 -1 1 0.5000 0.1500
diffing md_SC_NVT_MBAR_22T.o.DPFP with md_SC_NVT_MBAR_22T.o
PASSED
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI free energy SC correction tests.
cd gti/SC_Correction/methane_2_methanol/ && SC_CORR=0 ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/methane_2_methanol
diffing md_NVT_ntt3_SC_0.o.DPFP with md_NVT_ntt3_SC_0.o
possible FAILURE: check md_NVT_ntt3_SC_0.o.dif
==============================================================
cd gti/SC_Correction/methane_2_methanol/ && SC_CORR=-1 ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/methane_2_methanol
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt3_SC_-1.o.DPFP with md_NVT_ntt3_SC_-1.o
possible FAILURE: check md_NVT_ntt3_SC_-1.o.dif
==============================================================
cd gti/SC_Correction/methane_2_methanol/ && SC_CORR=1 ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/methane_2_methanol
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_NVT_ntt3_SC_1.o.DPFP with md_NVT_ntt3_SC_1.o
possible FAILURE: check md_NVT_ntt3_SC_1.o.dif
==============================================================
cd gti/SC_Correction/methane_2_methanol/ && SC_CORR=2 ./Run.NVT_ntt3 DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/methane_2_methanol
diffing md_NVT_ntt3_SC_2.o.DPFP with md_NVT_ntt3_SC_2.o
possible FAILURE: check md_NVT_ntt3_SC_2.o.dif
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=0 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
diffing md_SC_NVE_SC_0.o.DPFP with md_SC_NVE_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=-1 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE_SC_-1.o.DPFP with md_SC_NVE_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=1 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE_SC_1.o.DPFP with md_SC_NVE_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=2 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE_SC_2.o.DPFP with md_SC_NVE_SC_2.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=0 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_SC_0.o.DPFP with md_SC_NVT_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=-1 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
diffing md_SC_NVT_SC_-1.o.DPFP with md_SC_NVT_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=1 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_SC_1.o.DPFP with md_SC_NVT_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=2 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
diffing md_SC_NVT_SC_2.o.DPFP with md_SC_NVT_SC_2.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=0 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_0.o.DPFP with md_SC_NVT_MBAR_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=-1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_-1.o.DPFP with md_SC_NVT_MBAR_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_1.o.DPFP with md_SC_NVT_MBAR_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/ligand/ && SC_CORR=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_2.o.DPFP with md_SC_NVT_MBAR_SC_2.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=0 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVE_SC_0.o.DPFP with md_SC_NVE_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=-1 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVE_SC_-1.o.DPFP with md_SC_NVE_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=1 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVE_SC_1.o.DPFP with md_SC_NVE_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=2 ./Run.SC_NVE DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVE_SC_2.o.DPFP with md_SC_NVE_SC_2.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=0 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_SC_0.o.DPFP with md_SC_NVT_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=-1 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_SC_-1.o.DPFP with md_SC_NVT_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=1 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_SC_1.o.DPFP with md_SC_NVT_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=2 ./Run.SC_NVT DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
diffing md_SC_NVT_SC_2.o.DPFP with md_SC_NVT_SC_2.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=0 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_0.o.DPFP with md_SC_NVT_MBAR_SC_0.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=-1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_-1.o.DPFP with md_SC_NVT_MBAR_SC_-1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_1.o.DPFP with md_SC_NVT_MBAR_SC_1.o
PASSED
==============================================================
cd gti/SC_Correction/complex/ && SC_CORR=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/SC_Correction/complex
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_SC_2.o.DPFP with md_SC_NVT_MBAR_SC_2.o
PASSED
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI free energy NB exponent tests.
cd gti/NB_EXP/ligand/ && NB_N=6 NB_M=6 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N6_M6.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N6_M6.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=1 NB_M=6 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N1_M6.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N1_M6.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=2 NB_M=6 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
diffing md_SC_NVT_MBAR_NB_EXP_N2_M6.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N2_M6.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=4 NB_M=6 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
diffing md_SC_NVT_MBAR_NB_EXP_N4_M6.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N4_M6.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=6 NB_M=4 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N6_M4.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N6_M4.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=1 NB_M=4 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N1_M4.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N1_M4.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=2 NB_M=4 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
diffing md_SC_NVT_MBAR_NB_EXP_N2_M4.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N2_M4.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=4 NB_M=4 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N4_M4.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N4_M4.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=6 NB_M=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N6_M2.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N6_M2.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=1 NB_M=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
diffing md_SC_NVT_MBAR_NB_EXP_N1_M2.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N1_M2.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=2 NB_M=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
diffing md_SC_NVT_MBAR_NB_EXP_N2_M2.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N2_M2.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=4 NB_M=2 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N4_M2.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N4_M2.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=6 NB_M=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N6_M1.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N6_M1.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=1 NB_M=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N1_M1.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N1_M1.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=2 NB_M=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N2_M1.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N2_M1.o
PASSED
==============================================================
cd gti/NB_EXP/ligand/ && NB_N=4 NB_M=1 ./Run.SC_NVT_MBAR DPFP
/home/tga_user/amber22/test/cuda/gti/NB_EXP/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SC_NVT_MBAR_NB_EXP_N4_M1.o.DPFP with md_SC_NVT_MBAR_NB_EXP_N4_M1.o
PASSED
==============================================================
#Begin GTI Tests
------------------------------------
Running CUDA GTI free energy other tests.
cd gti/REAF/ligand && LAMBDA=0 TAU=0 ./Run.REAF DPFP
/home/tga_user/amber22/test/cuda/gti/REAF/ligand
diffing md_REAF.0.0.o.DPFP with md_REAF.0.0.o
PASSED
==============================================================
cd gti/REAF/ligand && LAMBDA=0 TAU=0.292893218813 ./Run.REAF DPFP
/home/tga_user/amber22/test/cuda/gti/REAF/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_REAF.0.0.292893218813.o.DPFP with md_REAF.0.0.292893218813.o
PASSED
==============================================================
cd gti/REAF/ligand && LAMBDA=0.5 TAU=0 ./Run.REAF DPFP
/home/tga_user/amber22/test/cuda/gti/REAF/ligand
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_REAF.0.5.0.o.DPFP with md_REAF.0.5.0.o
PASSED
==============================================================
cd gti/REAF/ligand && LAMBDA=1 TAU=0.292893218813 ./Run.REAF DPFP
/home/tga_user/amber22/test/cuda/gti/REAF/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_REAF.1.0.292893218813.o.DPFP with md_REAF.1.0.292893218813.o
PASSED
==============================================================
cd gti/REAF/ligand && LAMBDA=1 TAU=0 ./Run.REAF DPFP
/home/tga_user/amber22/test/cuda/gti/REAF/ligand
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_REAF.1.0.o.DPFP with md_REAF.1.0.o
PASSED
==============================================================
cd gti/SHAKE/cyclopentane_2_thf && LAMBDA=0 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/cyclopentane_2_thf
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing md_SHAKE.0.o.DPFP with md_SHAKE.0.o
PASSED
==============================================================
cd gti/SHAKE/cyclopentane_2_thf && LAMBDA=0.5 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/cyclopentane_2_thf
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
diffing md_SHAKE.0.5.o.DPFP with md_SHAKE.0.5.o
PASSED
==============================================================
cd gti/SHAKE/cyclopentane_2_thf && LAMBDA=1 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/cyclopentane_2_thf
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL
diffing md_SHAKE.1.o.DPFP with md_SHAKE.1.o
PASSED
==============================================================
cd gti/SHAKE/JAK2 && LAMBDA=0 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/JAK2
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SHAKE.0.o.DPFP with md_SHAKE.0.o
PASSED
==============================================================
cd gti/SHAKE/JAK2 && LAMBDA=0.5 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/JAK2
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
diffing md_SHAKE.0.5.o.DPFP with md_SHAKE.0.5.o
PASSED
==============================================================
cd gti/SHAKE/JAK2 && LAMBDA=1.0 ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/SHAKE/JAK2
diffing md_SHAKE.1.0.o.DPFP with md_SHAKE.1.0.o
PASSED
==============================================================
cd gti/TargetVolume/ligand && ./Run DPFP
/home/tga_user/amber22/test/cuda/gti/TargetVolume/ligand
diffing md.o.DPFP with md.o
possible FAILURE: check md.o.dif
==============================================================
make[3]: Leaving directory '/home/tga_user/amber22/test/cuda'
export TESTsander=/home/tga_user/amber22///bin/sander.quick.cuda; make -k test.sander.Quick
make[3]: Entering directory '/home/tga_user/amber22/test'
make[3]: Leaving directory '/home/tga_user/amber22/test'
make[2]: Leaving directory '/home/tga_user/amber22/test'
make[2]: Entering directory '/home/tga_user/amber22/test'

Finished CUDA test suite for Amber 22 at Thu 23 Feb 2023 09:46:30 AM CET.

make[2]: Leaving directory '/home/tga_user/amber22/test'
262 file comparisons passed
35 file comparisons failed (12 of which can be ignored)
0 tests experienced errors
Test log file saved as /home/tga_user/amber22/logs/test_amber_cuda/2023-02-23_09-30-18.log
Test diffs file saved as /home/tga_user/amber22/logs/test_amber_cuda/2023-02-23_09-30-18.diff





>>> David A Case <david.case.rutgers.edu> 02/28/2023, 02:39 PM >>>
On Thu, Feb 23, 2023, Freddy Bernal via AMBER wrote:
>
>I have compiled Amber22 with CUDA support but when running the tests
>(test.cuda.serial), I got some possible failures. The manual
>says that minor differences can be ignored, but what is minor? I got the
>following range in relative errors. Are those in red
>still ok? If not, what should I do? Attached the diff file.
>
>### Maximum relative error in matching lines = 2.97e+00 at line 199 field 3
>### Maximum relative error in matching lines = 4.03e-01 at line 197 field 3
>### Maximum relative error in matching lines = 5.99e+01 at line 221 field 3

These look like quite serious errors. Can you provide (a pointer to) the
actual log files? What GPU card do you have, and what OS and compiler
versions are you using?

...thanks...dac


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Received on Wed Mar 01 2023 - 04:00:03 PST