Task 38616073

Name HIF2A_2_A03_A28_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND6227_1
Workunit 31568099
Created 17 Apr 2026, 18:20:33 UTC
Sent 17 Apr 2026, 18:21:09 UTC
Report deadline 22 Apr 2026, 18:21:09 UTC
Received 17 Apr 2026, 23:31:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630408
Run time 4 hours 53 min 20 sec
CPU time 4 hours 41 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,812.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.87 MB
Peak swap size 4.93 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:38:36 (380): wrapper (7.9.26016): starting
13:38:36 (380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
13:38:37 (380): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:38:37 (380): 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
18:30:45 (380): C:/Windows/system32/cmd.exe exited; CPU time 16913.671875
18:30:45 (380): 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: 256019431 bytes.
Dumping objects ->
{3835204} normal block at 0x0000020F1F205F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000020F1F205EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000020F1F205E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x0000020F1F205D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000020F1F205C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x0000020F20F0BC40, 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) : {3835116} normal block at 0x0000020F1F1FE820, 8 bytes long.
 Data: <        > 00 00 19 1F 0F 02 00 00 
{3833959} normal block at 0x0000020F1F1FDEC0, 8 bytes long.
 Data: <P&#214;      > 50 D6 1E 1F 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020F1F1F1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020F1F1F1860, 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 0x0000020F1F206DA0, 16 bytes long.
 Data: <Xt              > 58 74 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F1F206350, 16 bytes long.
 Data: <0t              > 30 74 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F1F201C80, 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 0x0000020F1F206D00, 16 bytes long.
 Data: < t              > 08 74 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F1F206170, 16 bytes long.
 Data: <&#224;s              > E0 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F1F206CB0, 16 bytes long.
 Data: <&#184;s              > B8 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F1F206EE0, 16 bytes long.
 Data: < s              > 90 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F1F206060, 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 0x0000020F1F206BC0, 16 bytes long.
 Data: <&#168;(              > A8 28 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F1F201620, 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 0x0000020F1F206800, 16 bytes long.
 Data: < (              > 80 28 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F1F2066C0, 16 bytes long.
 Data: <X(              > 58 28 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F1F2068F0, 16 bytes long.
 Data: <0(              > 30 28 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F1F206260, 16 bytes long.
 Data: < (              > 08 28 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F1F2070C0, 16 bytes long.
 Data: <&#224;'              > E0 27 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F1F206B70, 16 bytes long.
 Data: <&#184;'              > B8 27 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F1F2018C0, 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 0x0000020F1F2068A0, 16 bytes long.
 Data: < '              > 90 27 1F 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F1F1F2790, 320 bytes long.
 Data: <&#160;h      &#192;       > A0 68 20 1F 0F 02 00 00 C0 18 20 1F 0F 02 00 00 
{275} normal block at 0x0000020F1F206E90, 16 bytes long.
 Data: <ps              > 70 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F1F206B20, 16 bytes long.
 Data: <Hs              > 48 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F1F201C20, 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 0x0000020F1F2062B0, 16 bytes long.
 Data: < s              > 20 73 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F1F2019E0, 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 0x0000020F1F206F30, 16 bytes long.
 Data: <hr              > 68 72 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F1F2067B0, 16 bytes long.
 Data: <@r              > 40 72 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F1F206AD0, 16 bytes long.
 Data: < r              > 18 72 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F1F206A80, 16 bytes long.
 Data: <&#240;q              > F0 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F1F206990, 16 bytes long.
 Data: <&#200;q              > C8 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F1F206580, 16 bytes long.
 Data: <&#160;q              > A0 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F1F206E40, 16 bytes long.
 Data: <&#208;Y              > D0 59 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F1F2059D0, 40 bytes long.
 Data: <@n      @&#188;&#240;     > 40 6E 20 1F 0F 02 00 00 40 BC F0 20 0F 02 00 00 
{261} normal block at 0x0000020F1F206D50, 16 bytes long.
 Data: < q              > 80 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F1F206210, 16 bytes long.
 Data: <Xq              > 58 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F1F2020A0, 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 0x0000020F1F206670, 16 bytes long.
 Data: <0q              > 30 71 20 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F1F207130, 992 bytes long.
 Data: <pf      &#160;       > 70 66 20 1F 0F 02 00 00 A0 20 20 1F 0F 02 00 00 
{93} normal block at 0x0000020F1F202400, 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 0x0000020F1F1FDE70, 16 bytes long.
 Data: < &#237;              > 20 ED 1E 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020F1F1EED20, 40 bytes long.
 Data: <p&#222;       $      > 70 DE 1F 1F 0F 02 00 00 00 24 20 1F 0F 02 00 00 
{70} normal block at 0x0000020F1F1FEA00, 16 bytes long.
 Data: < &#234;&#174;&#158;&#247;           > 80 EA AE 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F1F1FEBE0, 16 bytes long.
 Data: <@&#233;&#174;&#158;&#247;           > 40 E9 AE 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F1F1FEB90, 16 bytes long.
 Data: <&#248;W&#171;&#158;&#247;           > F8 57 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F1F1FE640, 16 bytes long.
 Data: <&#216;W&#171;&#158;&#247;           > D8 57 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F1F1FE2D0, 16 bytes long.
 Data: <P &#171;&#158;&#247;           > 50 04 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F1F1FDE20, 16 bytes long.
 Data: <0 &#171;&#158;&#247;           > 30 04 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F1F1FEB40, 16 bytes long.
 Data: <&#224; &#171;&#158;&#247;           > E0 02 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F1F1FE280, 16 bytes long.
 Data: <  &#171;&#158;&#247;           > 10 04 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F1F1FE5A0, 16 bytes long.
 Data: <p &#171;&#158;&#247;           > 70 04 AB 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F1F1FE0F0, 16 bytes long.
 Data: < &#192;&#169;&#158;&#247;           > 18 C0 A9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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