Task 38583442
| Name | HIF2A_A27_A22_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6767_0 |
| Workunit | 31547576 |
| Created | 14 Dec 2025, 5:21:35 UTC |
| Sent | 14 Dec 2025, 5:21:40 UTC |
| Report deadline | 19 Dec 2025, 5:21:40 UTC |
| Received | 17 Dec 2025, 17:31:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629300 |
| Run time | 2 hours 53 min 29 sec |
| CPU time | 2 hours 49 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,152.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 517.39 MB |
| Peak swap size | 12.61 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:23:40 (17788): wrapper (7.9.26016): starting
19:23:40 (17788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
19:23:41 (17788): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:23:42 (17788): 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\6\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\6\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835420} normal block at 0x00000158A73BE720, 8 bytes long.
Data: < X > 00 00 A7 A7 58 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000158A92B4860, 1080 bytes long.
Data: <X 4 > 58 90 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000158A73B1F00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:47:11 (2956): wrapper (7.9.26016): starting
15:47:11 (2956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850103} normal block at 0x00000267C703E050, 8 bytes long.
Data: < C g > 00 00 43 C7 67 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848647} normal block at 0x00000267C702DA80, 1080 bytes long.
Data: < _ > BC 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000267C7030DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:51:40 (41320): wrapper (7.9.26016): starting
06:51:40 (41320): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\6\tmp already exists.
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
09:01:22 (41320): C:/Windows/system32/cmd.exe exited; CPU time 7654.593750
09:01:22 (41320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 164102424 bytes.
Dumping objects ->
{3850191} normal block at 0x000001F4C85BC960, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850180} normal block at 0x000001F4C6834C00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850169} normal block at 0x000001F4C6834FF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850158} normal block at 0x000001F4C6834F80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850147} normal block at 0x000001F4C6834B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850116} normal block at 0x000001F4C8603800, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3850103} normal block at 0x000001F4C682D8E0, 8 bytes long.
Data: < |Æô > 00 00 7C C6 F4 01 00 00
{3848648} normal block at 0x000001F4C682D750, 8 bytes long.
Data: < Ú Æô > 80 DA 81 C6 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F4C6820C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F4C6822360, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001F4C6836140, 16 bytes long.
Data: <8iƒÆô > 38 69 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F4C6836280, 16 bytes long.
Data: < iƒÆô > 10 69 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F4C682FBB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001F4C6835650, 16 bytes long.
Data: <èhƒÆô > E8 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F4C6835E20, 16 bytes long.
Data: <ÀhƒÆô > C0 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4C6835740, 16 bytes long.
Data: < hƒÆô > 98 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4C68365A0, 16 bytes long.
Data: <phƒÆô > 70 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F4C68350D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001F4C68359C0, 16 bytes long.
Data: < ù Æô > 18 F9 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F4C6830270, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001F4C6835FB0, 16 bytes long.
Data: <ðø Æô > F0 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F4C6835DD0, 16 bytes long.
Data: <Èø Æô > C8 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4C6835F60, 16 bytes long.
Data: < ø Æô > A0 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4C6835BA0, 16 bytes long.
Data: <xø Æô > 78 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4C6835920, 16 bytes long.
Data: <Pø Æô > 50 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4C6836550, 16 bytes long.
Data: <(ø Æô > 28 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F4C682F730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001F4C6835D80, 16 bytes long.
Data: < ø Æô > 00 F8 81 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F4C681F800, 320 bytes long.
Data: < ]ƒÆô 0÷‚Æô > 80 5D 83 C6 F4 01 00 00 30 F7 82 C6 F4 01 00 00
{278} normal block at 0x000001F4C6835EC0, 16 bytes long.
Data: <PhƒÆô > 50 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F4C6835F10, 16 bytes long.
Data: <(hƒÆô > 28 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F4C682FFD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001F4C6836460, 16 bytes long.
Data: < hƒÆô > 00 68 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F4C682FE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001F4C68356F0, 16 bytes long.
Data: <HgƒÆô > 48 67 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F4C68357E0, 16 bytes long.
Data: < gƒÆô > 20 67 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4C68358D0, 16 bytes long.
Data: <øfƒÆô > F8 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F4C68360F0, 16 bytes long.
Data: <ÐfƒÆô > D0 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F4C6835830, 16 bytes long.
Data: <¨fƒÆô > A8 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F4C6836190, 16 bytes long.
Data: < fƒÆô > 80 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F4C6836500, 16 bytes long.
Data: < NƒÆô > A0 4E 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F4C6834EA0, 40 bytes long.
Data: < eƒÆô 8`Èô > 00 65 83 C6 F4 01 00 00 00 38 60 C8 F4 01 00 00
{264} normal block at 0x000001F4C6835970, 16 bytes long.
Data: <`fƒÆô > 60 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F4C6835AB0, 16 bytes long.
Data: <8fƒÆô > 38 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F4C682FDF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001F4C6835C90, 16 bytes long.
Data: < fƒÆô > 10 66 83 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F4C6836610, 992 bytes long.
Data: < \ƒÆô ðý‚Æô > 90 5C 83 C6 F4 01 00 00 F0 FD 82 C6 F4 01 00 00
{96} normal block at 0x000001F4C682FD30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001F4C682DCF0, 16 bytes long.
Data: <° ‚Æô > B0 05 82 C6 F4 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001F4C68205B0, 40 bytes long.
Data: <ðÜ‚Æô 0ý‚Æô > F0 DC 82 C6 F4 01 00 00 30 FD 82 C6 F4 01 00 00
{73} normal block at 0x000001F4C682D570, 16 bytes long.
Data: < êç¬ö > 80 EA E7 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F4C682D6B0, 16 bytes long.
Data: <@éç¬ö > 40 E9 E7 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F4C682DB60, 16 bytes long.
Data: <øWä¬ö > F8 57 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F4C682D890, 16 bytes long.
Data: <ØWä¬ö > D8 57 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F4C682D390, 16 bytes long.
Data: <P ä¬ö > 50 04 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F4C682D660, 16 bytes long.
Data: <0 ä¬ö > 30 04 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F4C682DC00, 16 bytes long.
Data: <à ä¬ö > E0 02 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F4C682D430, 16 bytes long.
Data: < ä¬ö > 10 04 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F4C682D200, 16 bytes long.
Data: <p ä¬ö > 70 04 E4 AC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F4C682D610, 16 bytes long.
Data: < ˉš > 18 C0 E2 AC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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