Task 38584345

Name HIF2A_A17_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9951_1
Workunit 31545909
Created 17 Dec 2025, 10:46:49 UTC
Sent 17 Dec 2025, 10:46:59 UTC
Report deadline 22 Dec 2025, 10:46:59 UTC
Received 17 Dec 2025, 16:10:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642404
Run time 3 hours 6 min 13 sec
CPU time 3 hours 6 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,254.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.64 MB
Peak swap size 12.55 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:47:57 (73296): wrapper (7.9.26016): starting
11:47:57 (73296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
11:47:58 (73296): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:47:58 (73296): 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\0\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\0\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) : {3835512} normal block at 0x000001D44393E250, 8 bytes long.
 Data: <   C    > 00 00 E0 43 D4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001D44392D950, 1080 bytes long.
 Data: <4m              > 34 6D 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D443930FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:00:23 (24936): wrapper (7.9.26016): starting
13:00:23 (24936): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1856} normal block at 0x000001EE510E62F0, 8 bytes long.
 Data: <  jQ    > 00 00 6A 51 EE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001EE510E7040, 1080 bytes long.
 Data: <                > C0 C7 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:46:16 (56992): wrapper (7.9.26016): starting
14:46:16 (56992): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1856} normal block at 0x000002C4B2A069B0, 8 bytes long.
 Data: <        > 00 00 04 B3 C4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002C4B2A07020, 1080 bytes long.
 Data: <H#              > 48 23 01 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
15:52:47 (19204): wrapper (7.9.26016): starting
15:52:47 (19204): 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\0\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
16:45:54 (19204): C:/Windows/system32/cmd.exe exited; CPU time 3190.421875
16:45:54 (19204): 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: 86494476 bytes.
Dumping objects ->
{1944} normal block at 0x00000216693552A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1933} normal block at 0x00000216693551C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1922} normal block at 0x0000021669355380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1911} normal block at 0x0000021669355150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1900} normal block at 0x00000216693553F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1869} normal block at 0x00000216693402D0, 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) : {1856} normal block at 0x0000021669355AE0, 8 bytes long.
 Data: <   j    > 00 00 EE 6A 16 02 00 00 
{307} normal block at 0x0000021669355E50, 8 bytes long.
 Data: < l5i    > E0 6C 35 69 16 02 00 00 
{298} normal block at 0x000002166933E190, 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 0x0000021669356030, 16 bytes long.
 Data: < k5i            > E8 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021669355950, 16 bytes long.
 Data: < k5i            > C0 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002166934F7F0, 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 0x00000216693561C0, 16 bytes long.
 Data: < k5i            > 98 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021669355A90, 16 bytes long.
 Data: <pk5i            > 70 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021669356350, 16 bytes long.
 Data: <Hk5i            > 48 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021669356800, 16 bytes long.
 Data: < k5i            > 20 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216693550E0, 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 0x00000216693559F0, 16 bytes long.
 Data: <  4i            > B8 15 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002166934F430, 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 0x0000021669355FE0, 16 bytes long.
 Data: <  4i            > 90 15 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021669356760, 16 bytes long.
 Data: <h 4i            > 68 15 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216693566C0, 16 bytes long.
 Data: <@ 4i            > 40 15 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216693567B0, 16 bytes long.
 Data: <  4i            > 18 15 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021669355F90, 16 bytes long.
 Data: <  4i            > F0 14 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216693559A0, 16 bytes long.
 Data: <  4i            > C8 14 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002166934FB50, 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 0x00000216693565D0, 16 bytes long.
 Data: <  4i            > A0 14 34 69 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000216693414A0, 320 bytes long.
 Data: < e5i    P 4i    > D0 65 35 69 16 02 00 00 50 FB 34 69 16 02 00 00 
{277} normal block at 0x0000021669356170, 16 bytes long.
 Data: < k5i            > 00 6B 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021669356670, 16 bytes long.
 Data: < j5i            > D8 6A 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002166934FF70, 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 0x0000021669355BD0, 16 bytes long.
 Data: < j5i            > B0 6A 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002166934FA90, 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 0x0000021669355EA0, 16 bytes long.
 Data: < i5i            > F8 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021669356260, 16 bytes long.
 Data: < i5i            > D0 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021669355B80, 16 bytes long.
 Data: < i5i            > A8 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021669356710, 16 bytes long.
 Data: < i5i            > 80 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021669355E00, 16 bytes long.
 Data: <Xi5i            > 58 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021669355B30, 16 bytes long.
 Data: <0i5i            > 30 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021669355DB0, 16 bytes long.
 Data: <0R5i            > 30 52 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021669355230, 40 bytes long.
 Data: < ]5i      4i    > B0 5D 35 69 16 02 00 00 D0 02 34 69 16 02 00 00 
{263} normal block at 0x0000021669356120, 16 bytes long.
 Data: < i5i            > 10 69 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021669355900, 16 bytes long.
 Data: < h5i            > E8 68 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002166934FC70, 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 0x0000021669355A40, 16 bytes long.
 Data: < h5i            > C0 68 35 69 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000216693568C0, 992 bytes long.
 Data: <@Z5i    p 4i    > 40 5A 35 69 16 02 00 00 70 FC 34 69 16 02 00 00 
{95} normal block at 0x000002166934F4F0, 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 0x000002166934D7C0, 16 bytes long.
 Data: <  3i            > 20 FF 33 69 16 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002166933FF20, 40 bytes long.
 Data: <  4i      4i    > C0 D7 34 69 16 02 00 00 F0 F4 34 69 16 02 00 00 
{72} normal block at 0x000002166934D450, 16 bytes long.
 Data: <   #            > 80 EA B8 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002166934DF40, 16 bytes long.
 Data: <@  #            > 40 E9 B8 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002166934DA90, 16 bytes long.
 Data: < W #            > F8 57 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002166934DEF0, 16 bytes long.
 Data: < W #            > D8 57 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002166934D860, 16 bytes long.
 Data: <P  #            > 50 04 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002166934DA40, 16 bytes long.
 Data: <0  #            > 30 04 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002166934DCC0, 16 bytes long.
 Data: <   #            > E0 02 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002166934D6D0, 16 bytes long.
 Data: <   #            > 10 04 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002166934D680, 16 bytes long.
 Data: <p  #            > 70 04 B5 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002166934D0E0, 16 bytes long.
 Data: <   #            > 18 C0 B3 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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