Task 38583722

Name HIF2A_A24_A13_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2056_0
Workunit 31547788
Created 14 Dec 2025, 14:31:27 UTC
Sent 14 Dec 2025, 14:31:33 UTC
Report deadline 19 Dec 2025, 14:31:33 UTC
Received 14 Dec 2025, 19:47:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 5 min 15 sec
CPU time 4 hours 43 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.77 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:41:38 (34808): wrapper (7.9.26016): starting
06:41:38 (34808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
06:41:39 (34808): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:39 (34808): 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.
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
11:47:05 (34808): C:/Windows/system32/cmd.exe exited; CPU time 17012.890625
11:47:05 (34808): 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: 306287579 bytes.
Dumping objects ->
{3835312} normal block at 0x0000013CCA93C570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000013CCA93CDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000013CCA93CAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000013CC8C14910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000013CC8C148A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000013CCA985F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000013CCA99EAA0, 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) : {3835223} normal block at 0x0000013CC8C0D300, 8 bytes long.
 Data: <   &#201;<   > 00 00 0A C9 3C 01 00 00 
{3834575} normal block at 0x0000013CCA99EF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000013CC8C0D170, 8 bytes long.
 Data: < &#214;&#191;&#200;<   > 00 D6 BF C8 3C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013CC8C00C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013CC8C02510, 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 0x0000013CC8C161B0, 16 bytes long.
 Data: <(g&#193;&#200;<           > 28 67 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013CC8C15990, 16 bytes long.
 Data: < g&#193;&#200;<           > 00 67 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013CC8C11750, 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 0x0000013CC8C15850, 16 bytes long.
 Data: <&#216;f&#193;&#200;<           > D8 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013CC8C15D50, 16 bytes long.
 Data: <&#176;f&#193;&#200;<           > B0 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013CC8C15D00, 16 bytes long.
 Data: < f&#193;&#200;<           > 88 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013CC8C16160, 16 bytes long.
 Data: <`f&#193;&#200;<           > 60 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013CC8C14B40, 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 0x0000013CC8C160C0, 16 bytes long.
 Data: <H &#192;&#200;<           > 48 06 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013CC8C116F0, 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 0x0000013CC8C156C0, 16 bytes long.
 Data: <  &#192;&#200;<           > 20 06 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013CC8C16070, 16 bytes long.
 Data: <&#248; &#192;&#200;<           > F8 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013CC8C15BC0, 16 bytes long.
 Data: <&#208; &#192;&#200;<           > D0 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013CC8C15C10, 16 bytes long.
 Data: <&#168; &#192;&#200;<           > A8 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013CC8C15AD0, 16 bytes long.
 Data: <  &#192;&#200;<           > 80 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013CC8C16020, 16 bytes long.
 Data: <X &#192;&#200;<           > 58 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013CC8C10E50, 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 0x0000013CC8C15800, 16 bytes long.
 Data: <0 &#192;&#200;<           > 30 05 C0 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013CC8C00530, 320 bytes long.
 Data: < X&#193;&#200;<   P &#193;&#200;<   > 00 58 C1 C8 3C 01 00 00 50 0E C1 C8 3C 01 00 00 
{276} normal block at 0x0000013CC8C15FD0, 16 bytes long.
 Data: <@f&#193;&#200;<           > 40 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013CC8C15A80, 16 bytes long.
 Data: < f&#193;&#200;<           > 18 66 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013CC8C11030, 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 0x0000013CC8C15F30, 16 bytes long.
 Data: <&#240;e&#193;&#200;<           > F0 65 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013CC8C10910, 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 0x0000013CC8C15DA0, 16 bytes long.
 Data: <8e&#193;&#200;<           > 38 65 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013CC8C15B70, 16 bytes long.
 Data: < e&#193;&#200;<           > 10 65 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013CC8C16250, 16 bytes long.
 Data: <&#232;d&#193;&#200;<           > E8 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013CC8C15DF0, 16 bytes long.
 Data: <&#192;d&#193;&#200;<           > C0 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013CC8C15CB0, 16 bytes long.
 Data: < d&#193;&#200;<           > 98 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013CC8C15F80, 16 bytes long.
 Data: <pd&#193;&#200;<           > 70 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013CC8C15C60, 16 bytes long.
 Data: <&#224;M&#193;&#200;<           > E0 4D C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013CC8C14DE0, 40 bytes long.
 Data: <`\&#193;&#200;<   p_ &#202;<   > 60 5C C1 C8 3C 01 00 00 70 5F 98 CA 3C 01 00 00 
{262} normal block at 0x0000013CC8C16390, 16 bytes long.
 Data: <Pd&#193;&#200;<           > 50 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013CC8C16110, 16 bytes long.
 Data: <(d&#193;&#200;<           > 28 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013CC8C10DF0, 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 0x0000013CC8C15E40, 16 bytes long.
 Data: < d&#193;&#200;<           > 00 64 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013CC8C16400, 992 bytes long.
 Data: <@^&#193;&#200;<   &#240; &#193;&#200;<   > 40 5E C1 C8 3C 01 00 00 F0 0D C1 C8 3C 01 00 00 
{94} normal block at 0x0000013CC8C11390, 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 0x0000013CC8C0D1C0, 16 bytes long.
 Data: <0H&#193;&#200;<           > 30 48 C1 C8 3C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013CC8C14830, 40 bytes long.
 Data: <&#192;&#209;&#192;&#200;<     &#193;&#200;<   > C0 D1 C0 C8 3C 01 00 00 90 13 C1 C8 3C 01 00 00 
{71} normal block at 0x0000013CC8C0DC60, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013CC8C0D620, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013CC8C0DEE0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013CC8C0DE40, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013CC8C0D2B0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013CC8C0D080, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013CC8C0D120, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013CC8C0D580, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013CC8C0DC10, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013CC8C0D030, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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