Task 38583175

Name HIF2A_A15_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND3021_0
Workunit 31547353
Created 13 Dec 2025, 21:37:39 UTC
Sent 13 Dec 2025, 21:37:46 UTC
Report deadline 18 Dec 2025, 21:37:46 UTC
Received 14 Dec 2025, 13:04:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 2 hours 15 min 40 sec
CPU time 2 hours 9 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.19 MB
Peak swap size 12.59 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:24:20 (7640): wrapper (7.9.26016): starting
04:24:20 (7640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A10_0.pdb
QB_A15_A10_0.xml
QB_A15_A10_equil.pdb
QB_A15_A10.inpcrd
QB_A15_A10_input.yaml
QB_A15_A10_mdlambda.pdb
QB_A15_A10_min.pdb
QB_A15_A10_npt.pdb
QB_A15_A10.pdb
QB_A15_A10.prmtop
QB_A15_A10_sys.xml
QB_A15_A10_therm.pdb
run.bat
run.sh
04:24:21 (7640): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:24:21 (7640): 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\3\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\3\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
06:39:11 (7640): C:/Windows/system32/cmd.exe exited; CPU time 7763.765625
06:39:11 (7640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 132174241 bytes.
Dumping objects ->
{3835566} normal block at 0x00000212FBAA5030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000212FBAA4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000212FBAA5110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000212FBAA4CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000212FBAA4FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x00000212FD7F7E10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000212FD7F0240, 235 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) : {3835477} normal block at 0x00000212FBA9E730, 8 bytes long.
 Data: <  &#167;&#251;    > 00 00 A7 FB 12 02 00 00 
{3834701} normal block at 0x00000212FD7F03D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000212FBA9E2D0, 8 bytes long.
 Data: <0I &#253;    > 30 49 88 FD 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000212FBA90B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000212FBA91AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000212FBAA5B40, 16 bytes long.
 Data: < j&#170;&#251;            > 18 6A AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212FBAA62C0, 16 bytes long.
 Data: <&#240;i&#170;&#251;            > F0 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000212FBAA1410, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000212FBAA5AF0, 16 bytes long.
 Data: <&#200;i&#170;&#251;            > C8 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212FBAA64A0, 16 bytes long.
 Data: <&#160;i&#170;&#251;            > A0 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000212FBAA5FF0, 16 bytes long.
 Data: <xi&#170;&#251;            > 78 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000212FBAA6590, 16 bytes long.
 Data: <Pi&#170;&#251;            > 50 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000212FBA8C2A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000212FBAA5EB0, 16 bytes long.
 Data: <&#200; &#170;&#251;            > C8 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000212FBAA1C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000212FBAA5E10, 16 bytes long.
 Data: <&#160; &#170;&#251;            > A0 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000212FBAA5AA0, 16 bytes long.
 Data: <x &#170;&#251;            > 78 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000212FBAA61D0, 16 bytes long.
 Data: <P &#170;&#251;            > 50 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000212FBAA5DC0, 16 bytes long.
 Data: <( &#170;&#251;            > 28 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000212FBAA5730, 16 bytes long.
 Data: <  &#170;&#251;            > 00 0E AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212FBAA6180, 16 bytes long.
 Data: <&#216; &#170;&#251;            > D8 0D AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000212FBAA13B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000212FBAA5D20, 16 bytes long.
 Data: <&#176; &#170;&#251;            > B0 0D AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000212FBAA0DB0, 320 bytes long.
 Data: < ]&#170;&#251;    &#176; &#170;&#251;    > 20 5D AA FB 12 02 00 00 B0 13 AA FB 12 02 00 00 
{272} normal block at 0x00000212FBAA6400, 16 bytes long.
 Data: <0i&#170;&#251;            > 30 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000212FBAA64F0, 16 bytes long.
 Data: < i&#170;&#251;            > 08 69 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000212FBAA1350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000212FBAA6270, 16 bytes long.
 Data: <&#224;h&#170;&#251;            > E0 68 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000212FBAA1890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000212FBAA5D70, 16 bytes long.
 Data: <(h&#170;&#251;            > 28 68 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212FBAA58C0, 16 bytes long.
 Data: < h&#170;&#251;            > 00 68 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000212FBAA65E0, 16 bytes long.
 Data: <&#216;g&#170;&#251;            > D8 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000212FBAA5F00, 16 bytes long.
 Data: <&#176;g&#170;&#251;            > B0 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212FBAA57D0, 16 bytes long.
 Data: < g&#170;&#251;            > 88 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000212FBAA5870, 16 bytes long.
 Data: <`g&#170;&#251;            > 60 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000212FBAA6220, 16 bytes long.
 Data: < &#195;&#168;&#251;            > 10 C3 A8 FB 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000212FBA8C310, 40 bytes long.
 Data: < b&#170;&#251;     ~ &#253;    > 20 62 AA FB 12 02 00 00 10 7E 7F FD 12 02 00 00 
{258} normal block at 0x00000212FBAA5910, 16 bytes long.
 Data: <@g&#170;&#251;            > 40 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000212FBAA5E60, 16 bytes long.
 Data: < g&#170;&#251;            > 18 67 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000212FBAA12F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000212FBAA60E0, 16 bytes long.
 Data: <&#240;f&#170;&#251;            > F0 66 AA FB 12 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000212FBAA66F0, 992 bytes long.
 Data: <&#224;`&#170;&#251;    &#240; &#170;&#251;    > E0 60 AA FB 12 02 00 00 F0 12 AA FB 12 02 00 00 
{90} normal block at 0x00000212FBAA1EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000212FBA9E6E0, 16 bytes long.
 Data: <`&#216;&#168;&#251;            > 60 D8 A8 FB 12 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000212FBA8D860, 40 bytes long.
 Data: <&#224;&#230;&#169;&#251;    &#240; &#170;&#251;    > E0 E6 A9 FB 12 02 00 00 F0 1E AA FB 12 02 00 00 
{67} normal block at 0x00000212FBA9E5A0, 16 bytes long.
 Data: < &#234;}6&#247;           > 80 EA 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000212FBA9DF60, 16 bytes long.
 Data: <@&#233;}6&#247;           > 40 E9 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000212FBA9E690, 16 bytes long.
 Data: <&#248;Wz6&#247;           > F8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000212FBA9E190, 16 bytes long.
 Data: <&#216;Wz6&#247;           > D8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000212FBA9E280, 16 bytes long.
 Data: <P z6&#247;           > 50 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000212FBA9E460, 16 bytes long.
 Data: <0 z6&#247;           > 30 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000212FBA9E4B0, 16 bytes long.
 Data: <&#224; z6&#247;           > E0 02 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000212FBA9E500, 16 bytes long.
 Data: <  z6&#247;           > 10 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000212FBA9DB50, 16 bytes long.
 Data: <p z6&#247;           > 70 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000212FBA9E0A0, 16 bytes long.
 Data: < &#192;x6&#247;           > 18 C0 78 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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