Task 38613762

Name hif2a_A28_A22_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND0439_0
Workunit 31566188
Created 17 Apr 2026, 1:20:26 UTC
Sent 17 Apr 2026, 1:20:32 UTC
Report deadline 22 Apr 2026, 1:20:32 UTC
Received 17 Apr 2026, 15:00:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 553519
Run time 7 hours 5 min 57 sec
CPU time 7 hours 5 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,653.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.94 MB
Peak swap size 12.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
03:42:52 (9204): wrapper (7.9.26016): starting
03:42:52 (9204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
03:42:54 (9204): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:42:54 (9204): 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\7\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\7\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
10:35:33 (9204): C:/Windows/system32/cmd.exe exited; CPU time 25557.593750
10:35:33 (9204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 442953003 bytes.
Dumping objects ->
{3835291} normal block at 0x0000019005C10FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000019005C116B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000019005C10CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835258} normal block at 0x0000019005C11170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000019005C10F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835216} normal block at 0x0000019005CBC9F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000019005DA4640, 140 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) : {3835202} normal block at 0x0000019004057950, 8 bytes long.
 Data: <  &#255;     > 00 00 FF 03 90 01 00 00 
{3834560} normal block at 0x0000019005DA4E60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000019004057BD0, 8 bytes long.
 Data: <&#176;'&#201;     > B0 27 C9 05 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000190040614E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001900404AAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000019004062A70, 16 bytes long.
 Data: < <              > 08 3C 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190040631F0, 16 bytes long.
 Data: <&#224;;              > E0 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001900405E630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000019004062980, 16 bytes long.
 Data: <&#184;;              > B8 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019004062930, 16 bytes long.
 Data: < ;              > 90 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190040631A0, 16 bytes long.
 Data: <h;              > 68 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019004062A20, 16 bytes long.
 Data: <@;              > 40 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001900405C620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000019004062E80, 16 bytes long.
 Data: < &#191;              > 88 BF 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001900405DE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000019004063100, 16 bytes long.
 Data: <`&#191;              > 60 BF 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019004063330, 16 bytes long.
 Data: <8&#191;              > 38 BF 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019004063010, 16 bytes long.
 Data: < &#191;              > 10 BF 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190040630B0, 16 bytes long.
 Data: <&#232;&#190;              > E8 BE 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000190040626B0, 16 bytes long.
 Data: <&#192;&#190;              > C0 BE 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019004062E30, 16 bytes long.
 Data: < &#190;              > 98 BE 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001900405DF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000019004062CF0, 16 bytes long.
 Data: <p&#190;              > 70 BE 04 04 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001900404BE70, 320 bytes long.
 Data: <&#240;,       &#223;      > F0 2C 06 04 90 01 00 00 10 DF 05 04 90 01 00 00 
{271} normal block at 0x0000019004062520, 16 bytes long.
 Data: < ;              > 20 3B 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019004062660, 16 bytes long.
 Data: <&#248;:              > F8 3A 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001900405E450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000019004063290, 16 bytes long.
 Data: <&#208;:              > D0 3A 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001900405DEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000019004062610, 16 bytes long.
 Data: < :              > 18 3A 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019004062D40, 16 bytes long.
 Data: <&#240;9              > F0 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000190040628E0, 16 bytes long.
 Data: <&#200;9              > C8 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019004062C50, 16 bytes long.
 Data: <&#160;9              > A0 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019004062ED0, 16 bytes long.
 Data: <x9              > 78 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019004063150, 16 bytes long.
 Data: <P9              > 50 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019004062890, 16 bytes long.
 Data: <&#176;&#197;              > B0 C5 05 04 90 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001900405C5B0, 40 bytes long.
 Data: < (      &#240;&#201;&#203;     > 90 28 06 04 90 01 00 00 F0 C9 CB 05 90 01 00 00 
{257} normal block at 0x0000019004062840, 16 bytes long.
 Data: <09              > 30 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019004063420, 16 bytes long.
 Data: < 9              > 08 39 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001900405E210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000190040632E0, 16 bytes long.
 Data: <&#224;8              > E0 38 06 04 90 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000190040638E0, 992 bytes long.
 Data: <&#224;2       &#226;      > E0 32 06 04 90 01 00 00 10 E2 05 04 90 01 00 00 
{89} normal block at 0x000001900405E6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000019004057A40, 16 bytes long.
 Data: <P&#200;              > 50 C8 05 04 90 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001900405C850, 40 bytes long.
 Data: <@z      &#240;&#230;      > 40 7A 05 04 90 01 00 00 F0 E6 05 04 90 01 00 00 
{66} normal block at 0x0000019004057EF0, 16 bytes long.
 Data: < &#234; L&#246;           > 80 EA 0E 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019004057B80, 16 bytes long.
 Data: <@&#233; L&#246;           > 40 E9 0E 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019004058530, 16 bytes long.
 Data: <&#248;W L&#246;           > F8 57 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019004058030, 16 bytes long.
 Data: <&#216;W L&#246;           > D8 57 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019004057FE0, 16 bytes long.
 Data: <P  L&#246;           > 50 04 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000190040585D0, 16 bytes long.
 Data: <0  L&#246;           > 30 04 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019004058260, 16 bytes long.
 Data: <&#224;  L&#246;           > E0 02 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019004057C20, 16 bytes long.
 Data: <   L&#246;           > 10 04 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019004058300, 16 bytes long.
 Data: <p  L&#246;           > 70 04 0B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019004057CC0, 16 bytes long.
 Data: < &#192;	L&#246;           > 18 C0 09 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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