Task 38581648
| Name | HIF2A_A40_A25_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5267_1 |
| Workunit | 31546066 |
| Created | 12 Dec 2025, 11:57:27 UTC |
| Sent | 12 Dec 2025, 11:57:35 UTC |
| Report deadline | 17 Dec 2025, 11:57:35 UTC |
| Received | 13 Dec 2025, 17:21:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618046 |
| Run time | 1 hours 57 min 6 sec |
| CPU time | 1 hours 55 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,121.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.46 MB |
| Peak swap size | 11.10 GB |
| Peak disk usage | 4.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:36:32 (33664): wrapper (7.9.26016): starting
15:36:32 (33664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
15:36:33 (33664): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:36:33 (33664): 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\1\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\1\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) : {3835187} normal block at 0x0000017DF83ED810, 8 bytes long.
Data: < < } > 00 00 3C F8 7D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000017DF83DDA70, 1080 bytes long.
Data: < I 0 > 84 49 00 00 CD CD CD CD 30 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017DF83DF110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:55:13 (23028): wrapper (7.9.26016): starting
16:55:13 (23028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
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
18:20:35 (23028): C:/Windows/system32/cmd.exe exited; CPU time 5086.453125
18:20:35 (23028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 111889252 bytes.
Dumping objects ->
{1621} normal block at 0x0000026218E45270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x0000026218E45430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x0000026218E453C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1588} normal block at 0x0000026218E44EF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000026218E45190, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1546} normal block at 0x0000026218E30B10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x0000026218E2DEA0, 102 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) : {1532} normal block at 0x0000026218E46870, 8 bytes long.
Data: < % b > 00 00 25 19 62 02 00 00
{911} normal block at 0x0000026218E2C410, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000026218E460F0, 8 bytes long.
Data: < p b > 90 70 E4 18 62 02 00 00
{297} normal block at 0x0000026218E322B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000026218E46000, 16 bytes long.
Data: < o b > 98 6F E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026218E469B0, 16 bytes long.
Data: <po b > 70 6F E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026218E402A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000026218E45F60, 16 bytes long.
Data: <Ho b > 48 6F E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026218E46820, 16 bytes long.
Data: < o b > 20 6F E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026218E46A50, 16 bytes long.
Data: < n b > F8 6E E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026218E45F10, 16 bytes long.
Data: < n b > D0 6E E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026218E45040, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000026218E460A0, 16 bytes long.
Data: < b > A8 0A E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026218E405A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000026218E46320, 16 bytes long.
Data: < b > 80 0A E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026218E46460, 16 bytes long.
Data: <X b > 58 0A E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026218E46370, 16 bytes long.
Data: <0 b > 30 0A E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026218E46500, 16 bytes long.
Data: < b > 08 0A E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026218E462D0, 16 bytes long.
Data: < b > E0 09 E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026218E45CE0, 16 bytes long.
Data: < b > B8 09 E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026218E3FD00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000026218E45C90, 16 bytes long.
Data: < b > 90 09 E3 18 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026218E30990, 320 bytes long.
Data: < \ b b > 90 5C E4 18 62 02 00 00 00 FD E3 18 62 02 00 00
{276} normal block at 0x0000026218E45D80, 16 bytes long.
Data: < n b > B0 6E E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026218E45EC0, 16 bytes long.
Data: < n b > 88 6E E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026218E3FE80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000026218E45FB0, 16 bytes long.
Data: <`n b > 60 6E E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026218E40060, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000026218E45E70, 16 bytes long.
Data: < m b > A8 6D E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026218E45C40, 16 bytes long.
Data: < m b > 80 6D E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026218E46690, 16 bytes long.
Data: <Xm b > 58 6D E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026218E46780, 16 bytes long.
Data: <0m b > 30 6D E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026218E46280, 16 bytes long.
Data: < m b > 08 6D E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026218E46550, 16 bytes long.
Data: < l b > E0 6C E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026218E465A0, 16 bytes long.
Data: < R b > 00 52 E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026218E45200, 40 bytes long.
Data: < e b b > A0 65 E4 18 62 02 00 00 10 0B E3 18 62 02 00 00
{262} normal block at 0x0000026218E46050, 16 bytes long.
Data: < l b > C0 6C E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026218E46230, 16 bytes long.
Data: < l b > 98 6C E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026218E40480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000026218E468C0, 16 bytes long.
Data: <pl b > 70 6C E4 18 62 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026218E46C70, 992 bytes long.
Data: < h b b > C0 68 E4 18 62 02 00 00 80 04 E4 18 62 02 00 00
{94} normal block at 0x0000026218E3FB20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000026218E3DB10, 16 bytes long.
Data: <0 b > 30 DE E2 18 62 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026218E2DE30, 40 bytes long.
Data: < b b > 10 DB E3 18 62 02 00 00 20 FB E3 18 62 02 00 00
{71} normal block at 0x0000026218E3E150, 16 bytes long.
Data: < > 80 EA 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026218E3DC50, 16 bytes long.
Data: <@ > 40 E9 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026218E3DFC0, 16 bytes long.
Data: < W > F8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026218E3E2E0, 16 bytes long.
Data: < W > D8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026218E3E240, 16 bytes long.
Data: <P > 50 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026218E3DC00, 16 bytes long.
Data: <0 > 30 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026218E3E290, 16 bytes long.
Data: < > E0 02 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026218E3DE30, 16 bytes long.
Data: < > 10 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026218E3DCA0, 16 bytes long.
Data: <p > 70 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026218E3DF70, 16 bytes long.
Data: < > 18 C0 01 0F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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