Task 38583612

Name	HIF2A_A21_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4516_0
Workunit	31547701
Created	14 Dec 2025, 10:14:46 UTC
Sent	14 Dec 2025, 10:14:56 UTC
Report deadline	19 Dec 2025, 10:14:56 UTC
Received	14 Dec 2025, 13:55:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640448
Run time	3 hours 3 min 42 sec
CPU time	2 hours 59 min 3 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	22,595.29 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	510.71 MB
Peak swap size	12.56 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:21:08 (10324): wrapper (7.9.26016): starting
11:21:08 (10324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
11:21:09 (10324): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:21:09 (10324): 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\2\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\2\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) : {3835332} normal block at 0x0000026D1FD9DAA0, 8 bytes long.
 Data: <    m   > 00 00 D2 1F 6D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000026D1FD8D570, 1080 bytes long.
 Data: <$/              > 24 2F 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026D1FD90AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:05:52 (4744): wrapper (7.9.26016): starting
12:05:52 (4744): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x000002408B8C4FF0, 8 bytes long.
 Data: <    @   > 00 00 D8 8B 40 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002408B8C6680, 1080 bytes long.
 Data: < @              > 80 40 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
12:28:46 (13688): wrapper (7.9.26016): starting
12:28:46 (13688): 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\2\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
14:53:07 (13688): C:/Windows/system32/cmd.exe exited; CPU time 8355.453125
14:53:07 (13688): 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: 121148992 bytes.
Dumping objects ->
{1766} normal block at 0x000002B27D626050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1755} normal block at 0x000002B27D625DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1744} normal block at 0x000002B27D625E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1733} normal block at 0x000002B27D625B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1722} normal block at 0x000002B27D625C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1691} normal block at 0x000002B27D6159B0, 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) : {1678} normal block at 0x000002B27D625270, 8 bytes long.
 Data: <   }    > 00 00 B2 7D B2 02 00 00 
{305} normal block at 0x000002B27D6253B0, 8 bytes long.
 Data: < fb}    > 80 66 62 7D B2 02 00 00 
{296} normal block at 0x000002B27D611B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002B27D624A50, 16 bytes long.
 Data: < eb}            > 88 65 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B27D624C80, 16 bytes long.
 Data: <`eb}            > 60 65 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B27D6210D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002B27D624D70, 16 bytes long.
 Data: <8eb}            > 38 65 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B27D6247D0, 16 bytes long.
 Data: < eb}            > 10 65 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B27D624780, 16 bytes long.
 Data: < db}            > E8 64 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B27D625400, 16 bytes long.
 Data: < db}            > C0 64 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B27D625BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002B27D624AA0, 16 bytes long.
 Data: <( `}            > 28 B3 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B27D620FB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002B27D6246E0, 16 bytes long.
 Data: <  `}            > 00 B3 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B27D624910, 16 bytes long.
 Data: <  `}            > D8 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B27D625450, 16 bytes long.
 Data: <  `}            > B0 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B27D624730, 16 bytes long.
 Data: <  `}            > 88 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B27D6252C0, 16 bytes long.
 Data: <` `}            > 60 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B27D625540, 16 bytes long.
 Data: <8 `}            > 38 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B27D620CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002B27D624A00, 16 bytes long.
 Data: <  `}            > 10 B2 60 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B27D60B210, 320 bytes long.
 Data: < Jb}      b}    > 00 4A 62 7D B2 02 00 00 B0 0C 62 7D B2 02 00 00 
{275} normal block at 0x000002B27D624870, 16 bytes long.
 Data: < db}            > A0 64 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B27D6251D0, 16 bytes long.
 Data: <xdb}            > 78 64 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B27D620F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002B27D624960, 16 bytes long.
 Data: <Pdb}            > 50 64 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B27D6207D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002B27D624C30, 16 bytes long.
 Data: < cb}            > 98 63 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B27D624D20, 16 bytes long.
 Data: <pcb}            > 70 63 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B27D625310, 16 bytes long.
 Data: <Hcb}            > 48 63 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B27D624FA0, 16 bytes long.
 Data: < cb}            > 20 63 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B27D624EB0, 16 bytes long.
 Data: < bb}            > F8 62 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B27D6255E0, 16 bytes long.
 Data: < bb}            > D0 62 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B27D6254F0, 16 bytes long.
 Data: < _b}            > 00 5F 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B27D625F00, 40 bytes long.
 Data: < Tb}     Ya}    > F0 54 62 7D B2 02 00 00 B0 59 61 7D B2 02 00 00 
{261} normal block at 0x000002B27D625180, 16 bytes long.
 Data: < bb}            > B0 62 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B27D625220, 16 bytes long.
 Data: < bb}            > 88 62 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B27D620830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002B27D625130, 16 bytes long.
 Data: <`bb}            > 60 62 62 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B27D626260, 992 bytes long.
 Data: <0Qb}    0 b}    > 30 51 62 7D B2 02 00 00 30 08 62 7D B2 02 00 00 
{93} normal block at 0x000002B27D620E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002B27D61D000, 16 bytes long.
 Data: <@Ya}            > 40 59 61 7D B2 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B27D615940, 40 bytes long.
 Data: <  a}    0 b}    > 00 D0 61 7D B2 02 00 00 30 0E 62 7D B2 02 00 00 
{70} normal block at 0x000002B27D61D230, 16 bytes long.
 Data: <  -             > 80 EA 2D C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B27D61DD70, 16 bytes long.
 Data: <@ -             > 40 E9 2D C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B27D61D050, 16 bytes long.
 Data: < W*             > F8 57 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B27D61DC30, 16 bytes long.
 Data: < W*             > D8 57 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B27D61CFB0, 16 bytes long.
 Data: <P *             > 50 04 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B27D61D500, 16 bytes long.
 Data: <0 *             > 30 04 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B27D61D2D0, 16 bytes long.
 Data: <  *             > E0 02 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B27D61D140, 16 bytes long.
 Data: <  *             > 10 04 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B27D61DA50, 16 bytes long.
 Data: <p *             > 70 04 2A C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B27D61D7D0, 16 bytes long.
 Data: <  (             > 18 C0 28 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>