Task 38583559
| Name | PFKFB3_A15_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9438_0 |
| Workunit | 31547659 |
| Created | 14 Dec 2025, 8:59:00 UTC |
| Sent | 14 Dec 2025, 8:59:13 UTC |
| Report deadline | 19 Dec 2025, 8:59:13 UTC |
| Received | 14 Dec 2025, 20:13:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622140 |
| Run time | 11 hours 14 min 31 sec |
| CPU time | 11 hours 44 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,331.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 843.43 MB |
| Peak swap size | 25.11 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:02:58 (3820): wrapper (7.9.26016): starting
04:02:58 (3820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
04:03:02 (3820): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:03:02 (3820): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\65\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\65\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:12:51 (3820): C:/Windows/system32/cmd.exe exited; CPU time 42287.218750
15:12:51 (3820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 851375959 bytes.
Dumping objects ->
{3835232} normal block at 0x000001F5B197DEA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x000001F5AFC85010, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x000001F5AFC85160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835199} normal block at 0x000001F5AFC84FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001F5AFC84F30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835157} normal block at 0x000001F5B19C8D80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001F5AFCEA7B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835143} normal block at 0x000001F5AFC7D810, 8 bytes long.
Data: < c±õ > 00 00 63 B1 F5 01 00 00
{3834545} normal block at 0x000001F5AFCEA470, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001F5AFC7D630, 8 bytes long.
Data: < ÙƯõ > 00 D9 C6 AF F5 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F5AFC71840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F5AFC72540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F5AFC861D0, 16 bytes long.
Data: <(nȯõ > 28 6E C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F5AFC85D70, 16 bytes long.
Data: < nȯõ > 00 6E C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F5AFC817C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F5AFC867C0, 16 bytes long.
Data: <Ømȯõ > D8 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F5AFC85DC0, 16 bytes long.
Data: <°mȯõ > B0 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F5AFC86450, 16 bytes long.
Data: < mȯõ > 88 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F5AFC86180, 16 bytes long.
Data: <`mȯõ > 60 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F5AFC85630, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F5AFC85FA0, 16 bytes long.
Data: < ǯõ > 18 00 C7 AF F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F5AFC813A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F5AFC86720, 16 bytes long.
Data: <ðÿƯõ > F0 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F5AFC863B0, 16 bytes long.
Data: <ÈÿƯõ > C8 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F5AFC85BE0, 16 bytes long.
Data: < ÿƯõ > A0 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5AFC868B0, 16 bytes long.
Data: <xÿƯõ > 78 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F5AFC86950, 16 bytes long.
Data: <PÿƯõ > 50 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5AFC86900, 16 bytes long.
Data: <(ÿƯõ > 28 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F5AFC815E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F5AFC86770, 16 bytes long.
Data: < ÿƯõ > 00 FF C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F5AFC6FF00, 320 bytes long.
Data: <pgȯõ à ȯõ > 70 67 C8 AF F5 01 00 00 E0 15 C8 AF F5 01 00 00
{277} normal block at 0x000001F5AFC85C80, 16 bytes long.
Data: <@mȯõ > 40 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F5AFC86810, 16 bytes long.
Data: < mȯõ > 18 6D C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F5AFC810A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F5AFC865E0, 16 bytes long.
Data: <ðlȯõ > F0 6C C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F5AFC81340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F5AFC85F50, 16 bytes long.
Data: <8lȯõ > 38 6C C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F5AFC86130, 16 bytes long.
Data: < lȯõ > 10 6C C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F5AFC85B90, 16 bytes long.
Data: <èkȯõ > E8 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F5AFC85EB0, 16 bytes long.
Data: <Àkȯõ > C0 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5AFC86A90, 16 bytes long.
Data: < kȯõ > 98 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F5AFC85B40, 16 bytes long.
Data: <pkȯõ > 70 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F5AFC86860, 16 bytes long.
Data: <ÐQȯõ > D0 51 C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F5AFC851D0, 40 bytes long.
Data: <`hȯõ œ±õ > 60 68 C8 AF F5 01 00 00 80 8D 9C B1 F5 01 00 00
{263} normal block at 0x000001F5AFC86A40, 16 bytes long.
Data: <Pkȯõ > 50 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F5AFC86360, 16 bytes long.
Data: <(kȯõ > 28 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F5AFC81B80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F5AFC86220, 16 bytes long.
Data: < kȯõ > 00 6B C8 AF F5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F5AFC86B00, 992 bytes long.
Data: < bȯõ ȯõ > 20 62 C8 AF F5 01 00 00 80 1B C8 AF F5 01 00 00
{95} normal block at 0x000001F5AFC81640, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F5AFC7D900, 16 bytes long.
Data: < ÈƯõ > 00 C8 C6 AF F5 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F5AFC6C800, 40 bytes long.
Data: < Ùǯõ @ ȯõ > 00 D9 C7 AF F5 01 00 00 40 16 C8 AF F5 01 00 00
{72} normal block at 0x000001F5AFC7E0D0, 16 bytes long.
Data: < êɲö > 80 EA C9 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F5AFC7D7C0, 16 bytes long.
Data: <@éɲö > 40 E9 C9 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F5AFC7DC20, 16 bytes long.
Data: <øWƲö > F8 57 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F5AFC7E2B0, 16 bytes long.
Data: <ØWƲö > D8 57 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F5AFC7E030, 16 bytes long.
Data: <P Ʋö > 50 04 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F5AFC7D950, 16 bytes long.
Data: <0 Ʋö > 30 04 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F5AFC7D5E0, 16 bytes long.
Data: <à Ʋö > E0 02 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F5AFC7DC70, 16 bytes long.
Data: < Ʋö > 10 04 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F5AFC7D590, 16 bytes long.
Data: <p Ʋö > 70 04 C6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F5AFC7DBD0, 16 bytes long.
Data: < ÀIJö > 18 C0 C4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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