Task 38582425

Name HIF2A_A21_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7749_0
Workunit 31546741
Created 13 Dec 2025, 4:21:15 UTC
Sent 13 Dec 2025, 4:21:28 UTC
Report deadline 18 Dec 2025, 4:21:28 UTC
Received 13 Dec 2025, 11:11:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616674
Run time 6 hours 47 min 48 sec
CPU time 6 hours 46 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,826.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.01 MB
Peak swap size 4.91 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:23:13 (312980): wrapper (7.9.26016): starting
05:23:13 (312980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
05:23:14 (312980): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:23:14 (312980): 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.
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
12:10:29 (312980): C:/Windows/system32/cmd.exe exited; CPU time 24365.203125
12:10:29 (312980): 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: 398638603 bytes.
Dumping objects ->
{3835223} normal block at 0x00000157E6B23650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000157E6B23260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000157E6B23AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x00000157E6B23420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000157E4D949F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x00000157E6A95870, 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) : {3835135} normal block at 0x00000157E4D8D890, 8 bytes long.
 Data: <  '&#229;W   > 00 00 27 E5 57 01 00 00 
{3833961} normal block at 0x00000157E4D8D7F0, 8 bytes long.
 Data: < &#214;&#215;&#228;W   > 20 D6 D7 E4 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000157E4D808D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000157E4D81A70, 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 0x00000157E4D95B20, 16 bytes long.
 Data: <(g&#217;&#228;W           > 28 67 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000157E4D95E90, 16 bytes long.
 Data: < g&#217;&#228;W           > 00 67 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000157E4D91210, 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 0x00000157E4D95A80, 16 bytes long.
 Data: <&#216;f&#217;&#228;W           > D8 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000157E4D960C0, 16 bytes long.
 Data: <&#176;f&#217;&#228;W           > B0 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000157E4D95E40, 16 bytes long.
 Data: < f&#217;&#228;W           > 88 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000157E4D95EE0, 16 bytes long.
 Data: <`f&#217;&#228;W           > 60 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000157E4D94F30, 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 0x00000157E4D95760, 16 bytes long.
 Data: <&#248; &#217;&#228;W           > F8 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000157E4D912D0, 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 0x00000157E4D95FD0, 16 bytes long.
 Data: <&#208; &#217;&#228;W           > D0 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000157E4D959E0, 16 bytes long.
 Data: <&#168; &#217;&#228;W           > A8 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000157E4D96160, 16 bytes long.
 Data: <  &#217;&#228;W           > 80 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000157E4D95490, 16 bytes long.
 Data: <X &#217;&#228;W           > 58 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000157E4D962A0, 16 bytes long.
 Data: <0 &#217;&#228;W           > 30 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000157E4D95DF0, 16 bytes long.
 Data: <  &#217;&#228;W           > 08 07 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000157E4D90970, 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 0x00000157E4D95940, 16 bytes long.
 Data: <&#224; &#217;&#228;W           > E0 06 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000157E4D906E0, 320 bytes long.
 Data: <@Y&#217;&#228;W   p	&#217;&#228;W   > 40 59 D9 E4 57 01 00 00 70 09 D9 E4 57 01 00 00 
{276} normal block at 0x00000157E4D958F0, 16 bytes long.
 Data: <@f&#217;&#228;W           > 40 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000157E4D95440, 16 bytes long.
 Data: < f&#217;&#228;W           > 18 66 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000157E4D90CD0, 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 0x00000157E4D95AD0, 16 bytes long.
 Data: <&#240;e&#217;&#228;W           > F0 65 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000157E4D90B50, 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 0x00000157E4D96250, 16 bytes long.
 Data: <8e&#217;&#228;W           > 38 65 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000157E4D95D50, 16 bytes long.
 Data: < e&#217;&#228;W           > 10 65 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000157E4D95620, 16 bytes long.
 Data: <&#232;d&#217;&#228;W           > E8 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000157E4D95D00, 16 bytes long.
 Data: <&#192;d&#217;&#228;W           > C0 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000157E4D95A30, 16 bytes long.
 Data: < d&#217;&#228;W           > 98 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000157E4D95F30, 16 bytes long.
 Data: <pd&#217;&#228;W           > 70 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000157E4D955D0, 16 bytes long.
 Data: <&#160;H&#217;&#228;W           > A0 48 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000157E4D948A0, 40 bytes long.
 Data: <&#208;U&#217;&#228;W   pX&#169;&#230;W   > D0 55 D9 E4 57 01 00 00 70 58 A9 E6 57 01 00 00 
{262} normal block at 0x00000157E4D95DA0, 16 bytes long.
 Data: <Pd&#217;&#228;W           > 50 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000157E4D95C60, 16 bytes long.
 Data: <(d&#217;&#228;W           > 28 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000157E4D90AF0, 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 0x00000157E4D95CB0, 16 bytes long.
 Data: < d&#217;&#228;W           > 00 64 D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000157E4D96400, 992 bytes long.
 Data: <&#176;\&#217;&#228;W   &#240; &#217;&#228;W   > B0 5C D9 E4 57 01 00 00 F0 0A D9 E4 57 01 00 00 
{94} normal block at 0x00000157E4D90E50, 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 0x00000157E4D8D980, 16 bytes long.
 Data: <&#208;J&#217;&#228;W           > D0 4A D9 E4 57 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000157E4D94AD0, 40 bytes long.
 Data: < &#217;&#216;&#228;W   P &#217;&#228;W   > 80 D9 D8 E4 57 01 00 00 50 0E D9 E4 57 01 00 00 
{71} normal block at 0x00000157E4D8D2A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000157E4D8DCA0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000157E4D8D480, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000157E4D8DC50, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000157E4D8D430, 16 bytes long.
 Data: <P   &#246;           > 50 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000157E4D8D660, 16 bytes long.
 Data: <0   &#246;           > 30 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000157E4D8DC00, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000157E4D8DED0, 16 bytes long.
 Data: <    &#246;           > 10 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000157E4D8D7A0, 16 bytes long.
 Data: <p   &#246;           > 70 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000157E4D8D3E0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 00 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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