Task 38613423

Name hif2a_A26_A11_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7616_0
Workunit 31565907
Created 16 Apr 2026, 19:52:24 UTC
Sent 16 Apr 2026, 19:52:29 UTC
Report deadline 21 Apr 2026, 19:52:29 UTC
Received 16 Apr 2026, 23:07:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 2 hours 29 min 4 sec
CPU time 2 hours 23 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.53 MB
Peak swap size 12.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:37:05 (15940): wrapper (7.9.26016): starting
22:37:05 (15940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
22:37:06 (15940): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:37:06 (15940): 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
01:05:26 (15940): C:/Windows/system32/cmd.exe exited; CPU time 8582.765625
01:05:26 (15940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 131173611 bytes.
Dumping objects ->
{3835679} normal block at 0x000002DC02F54920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000002DC02F54760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000002DC011D59C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000002DC011D5950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000002DC011D5C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000002DC02ECC2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000002DC011CC2F0, 200 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) : {3835590} normal block at 0x000002DC011CE820, 8 bytes long.
 Data: <  ] &#220;   > 00 00 5D 01 DC 02 00 00 
{3834756} normal block at 0x000002DC011CBFC0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002DC011CECD0, 8 bytes long.
 Data: <P&#190;  &#220;   > 50 BE 1F 01 DC 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002DC011C17F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DC011C2A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002DC011D6E90, 16 bytes long.
 Data: <hs  &#220;           > 68 73 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DC011D6E40, 16 bytes long.
 Data: <@s  &#220;           > 40 73 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DC011D2190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002DC011D64E0, 16 bytes long.
 Data: < s  &#220;           > 18 73 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DC011D6850, 16 bytes long.
 Data: <&#240;r  &#220;           > F0 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DC011D6DA0, 16 bytes long.
 Data: <&#200;r  &#220;           > C8 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DC011D6D50, 16 bytes long.
 Data: <&#160;r  &#220;           > A0 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DC011D5A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002DC011D6FD0, 16 bytes long.
 Data: <x   &#220;           > 78 00 1C 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DC011D1C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002DC011D6940, 16 bytes long.
 Data: <P   &#220;           > 50 00 1C 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DC011D6D00, 16 bytes long.
 Data: <(   &#220;           > 28 00 1C 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DC011D6CB0, 16 bytes long.
 Data: <    &#220;           > 00 00 1C 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DC011D6C60, 16 bytes long.
 Data: <&#216;   &#220;           > D8 FF 1B 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DC011D6C10, 16 bytes long.
 Data: <&#176;   &#220;           > B0 FF 1B 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DC011D6800, 16 bytes long.
 Data: <    &#220;           > 88 FF 1B 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DC011D2010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002DC011D6490, 16 bytes long.
 Data: <`   &#220;           > 60 FF 1B 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DC011BFF60, 320 bytes long.
 Data: < d  &#220;       &#220;   > 90 64 1D 01 DC 02 00 00 10 20 1D 01 DC 02 00 00 
{274} normal block at 0x000002DC011D6BC0, 16 bytes long.
 Data: < r  &#220;           > 80 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DC011D6AD0, 16 bytes long.
 Data: <Xr  &#220;           > 58 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DC011D1DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002DC011D6170, 16 bytes long.
 Data: <0r  &#220;           > 30 72 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DC011D2130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002DC011D60D0, 16 bytes long.
 Data: <xq  &#220;           > 78 71 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DC011D6B20, 16 bytes long.
 Data: <Pq  &#220;           > 50 71 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DC011D6120, 16 bytes long.
 Data: <(q  &#220;           > 28 71 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DC011D6260, 16 bytes long.
 Data: < q  &#220;           > 00 71 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DC011D6A80, 16 bytes long.
 Data: <&#216;p  &#220;           > D8 70 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DC011D62B0, 16 bytes long.
 Data: <&#176;p  &#220;           > B0 70 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DC011D65D0, 16 bytes long.
 Data: < _  &#220;           > 00 5F 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DC011D5F00, 40 bytes long.
 Data: <&#208;e  &#220;   &#192;&#194;&#236; &#220;   > D0 65 1D 01 DC 02 00 00 C0 C2 EC 02 DC 02 00 00 
{260} normal block at 0x000002DC011D6440, 16 bytes long.
 Data: < p  &#220;           > 90 70 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DC011D63A0, 16 bytes long.
 Data: <hp  &#220;           > 68 70 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DC011D1A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002DC011D67B0, 16 bytes long.
 Data: <@p  &#220;           > 40 70 1D 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002DC011D7040, 992 bytes long.
 Data: <&#176;g  &#220;   p   &#220;   > B0 67 1D 01 DC 02 00 00 70 1A 1D 01 DC 02 00 00 
{92} normal block at 0x000002DC011D1B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002DC011CE140, 16 bytes long.
 Data: < &#197;  &#220;           > 90 C5 1B 01 DC 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002DC011BC590, 40 bytes long.
 Data: <@&#225;  &#220;       &#220;   > 40 E1 1C 01 DC 02 00 00 90 1B 1D 01 DC 02 00 00 
{69} normal block at 0x000002DC011CE640, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DC011CE000, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DC011CEA00, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DC011CEC30, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DC011CE6E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DC011CEBE0, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DC011CEAF0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DC011CE5A0, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DC011CEB40, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002DC011CEA50, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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