Task 38610974

Name hif2a_A32_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND1194_0
Workunit 31563778
Created 15 Apr 2026, 14:43:25 UTC
Sent 15 Apr 2026, 14:43:27 UTC
Report deadline 20 Apr 2026, 14:43:27 UTC
Received 15 Apr 2026, 21:12:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 2 hours 7 min 58 sec
CPU time 2 hours 7 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.92 MB
Peak swap size 8.07 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:05:34 (2392): wrapper (7.9.26016): starting
21:05:34 (2392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
21:05:35 (2392): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:05:35 (2392): 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 'D:\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 'D:\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
23:10:44 (2392): C:/Windows/system32/cmd.exe exited; CPU time 7678.140625
23:10:44 (2392): 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: 123834445 bytes.
Dumping objects ->
{3835230} normal block at 0x00000214C743F320, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x00000214C743F2B0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000214C743EFA0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x00000214C56D6C70, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000214C56D6C00, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x00000214C7489910, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x00000214C74A0870, 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) : {3835141} normal block at 0x00000214C56CE710, 8 bytes long.
 Data: <  i&#197;    > 00 00 69 C5 14 02 00 00 
{3834541} normal block at 0x00000214C74A0A80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x00000214C56CF1B0, 8 bytes long.
 Data: <P&#148;M&#199;    > 50 94 4D C7 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000214C56C2B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214C56BDA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000214C56D77D0, 16 bytes long.
 Data: <h m&#197;            > 68 80 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000214C56D7320, 16 bytes long.
 Data: <@ m&#197;            > 40 80 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214C56D1440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000214C56D72D0, 16 bytes long.
 Data: <  m&#197;            > 18 80 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214C56D78C0, 16 bytes long.
 Data: <&#240; m&#197;            > F0 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214C56D7230, 16 bytes long.
 Data: <&#200; m&#197;            > C8 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214C56D6DD0, 16 bytes long.
 Data: <&#160; m&#197;            > A0 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214C56D6570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000214C56D6F10, 16 bytes long.
 Data: <&#248; l&#197;            > F8 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214C56D0CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000214C56D7190, 16 bytes long.
 Data: <&#208; l&#197;            > D0 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214C56D7000, 16 bytes long.
 Data: <&#168; l&#197;            > A8 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214C56D7140, 16 bytes long.
 Data: <  l&#197;            > 80 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214C56D7410, 16 bytes long.
 Data: <X l&#197;            > 58 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214C56D7B40, 16 bytes long.
 Data: <0 l&#197;            > 30 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214C56D7870, 16 bytes long.
 Data: <  l&#197;            > 08 0A 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214C56D1740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000214C56D7280, 16 bytes long.
 Data: <&#224;	l&#197;            > E0 09 6C C5 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214C56C09E0, 320 bytes long.
 Data: < rm&#197;    @ m&#197;    > 80 72 6D C5 14 02 00 00 40 17 6D C5 14 02 00 00 
{273} normal block at 0x00000214C56D6F60, 16 bytes long.
 Data: <  m&#197;            > 80 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214C56D7B90, 16 bytes long.
 Data: <X m&#197;            > 58 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214C56D1800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000214C56D7780, 16 bytes long.
 Data: <0 m&#197;            > 30 7F 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214C56D0FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000214C56D6D80, 16 bytes long.
 Data: <x~m&#197;            > 78 7E 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214C56D70A0, 16 bytes long.
 Data: <P~m&#197;            > 50 7E 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214C56D70F0, 16 bytes long.
 Data: <(~m&#197;            > 28 7E 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214C56D6FB0, 16 bytes long.
 Data: < ~m&#197;            > 00 7E 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214C56D79B0, 16 bytes long.
 Data: <&#216;}m&#197;            > D8 7D 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214C56D76E0, 16 bytes long.
 Data: <&#176;}m&#197;            > B0 7D 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214C56D75F0, 16 bytes long.
 Data: <&#240;hm&#197;            > F0 68 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214C56D68F0, 40 bytes long.
 Data: <&#240;um&#197;      H&#199;    > F0 75 6D C5 14 02 00 00 10 99 48 C7 14 02 00 00 
{259} normal block at 0x00000214C56D71E0, 16 bytes long.
 Data: < }m&#197;            > 90 7D 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214C56D75A0, 16 bytes long.
 Data: <h}m&#197;            > 68 7D 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214C56D14A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000214C56D74B0, 16 bytes long.
 Data: <@}m&#197;            > 40 7D 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000214C56D7D40, 992 bytes long.
 Data: <&#176;tm&#197;    &#160; m&#197;    > B0 74 6D C5 14 02 00 00 A0 14 6D C5 14 02 00 00 
{91} normal block at 0x00000214C56D17A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000214C56CEFD0, 16 bytes long.
 Data: <&#224;em&#197;            > E0 65 6D C5 14 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000214C56D65E0, 40 bytes long.
 Data: <&#208;&#239;l&#197;    &#160; m&#197;    > D0 EF 6C C5 14 02 00 00 A0 17 6D C5 14 02 00 00 
{68} normal block at 0x00000214C56CEDF0, 16 bytes long.
 Data: < &#234;&#171;G&#247;           > 80 EA AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214C56CF430, 16 bytes long.
 Data: <@&#233;&#171;G&#247;           > 40 E9 AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214C56CEEE0, 16 bytes long.
 Data: <&#248;W&#168;G&#247;           > F8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214C56CEBC0, 16 bytes long.
 Data: <&#216;W&#168;G&#247;           > D8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214C56CE850, 16 bytes long.
 Data: <P &#168;G&#247;           > 50 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214C56CEDA0, 16 bytes long.
 Data: <0 &#168;G&#247;           > 30 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214C56CED00, 16 bytes long.
 Data: <&#224; &#168;G&#247;           > E0 02 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214C56CEE90, 16 bytes long.
 Data: <  &#168;G&#247;           > 10 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214C56CECB0, 16 bytes long.
 Data: <p &#168;G&#247;           > 70 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000214C56CF480, 16 bytes long.
 Data: < &#192;&#166;G&#247;           > 18 C0 A6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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