Task 38645104

Name shp2_A26_A17_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND1289_0
Workunit 31590188
Created 12 May 2026, 20:08:40 UTC
Sent 12 May 2026, 20:08:43 UTC
Report deadline 17 May 2026, 20:08:43 UTC
Received 13 May 2026, 2:34:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 4 hours 42 min 44 sec
CPU time 4 hours 11 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 935.15 MB
Peak swap size 7.60 GB
Peak disk usage 3.25 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:36:35 (14312): wrapper (7.9.26016): starting
13:36:35 (14312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
13:36:38 (14312): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:38 (14312): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835560} normal block at 0x00000242F545B5B0, 8 bytes long.
 Data: <    B   > 00 00 8F F5 42 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000242F7271090, 1080 bytes long.
 Data: < -      @       > A0 2D 00 00 CD CD CD CD 40 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000242F545EB00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:21:52 (15076): wrapper (7.9.26016): starting
18:21:52 (15076): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:34:06 (15076): C:/Windows/system32/cmd.exe exited; CPU time 3953.437500
19:34:06 (15076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 54365498 bytes.
Dumping objects ->
{3850336} normal block at 0x000002155ACC92A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850325} normal block at 0x0000021559026560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850314} normal block at 0x00000215590264F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850303} normal block at 0x0000021559026A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850292} normal block at 0x0000021559026B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850261} normal block at 0x000002155AC6C550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850250} normal block at 0x000002155904AE10, 155 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) : {3850247} normal block at 0x000002155901A640, 8 bytes long.
 Data: <  &#241;X    > 00 00 F1 58 15 02 00 00 
{3849421} normal block at 0x000002155904B430, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x000002155901A9B0, 8 bytes long.
 Data: <@&#200;&#203;Z    > 40 C8 CB 5A 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021559020D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002155900D0A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000215590277A0, 16 bytes long.
 Data: <&#232;  Y            > E8 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000215590274D0, 16 bytes long.
 Data: <&#192;  Y            > C0 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002155901E6E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021559027200, 16 bytes long.
 Data: <   Y            > 98 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021559027660, 16 bytes long.
 Data: <p  Y            > 70 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021559027A70, 16 bytes long.
 Data: <H  Y            > 48 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000215590279D0, 16 bytes long.
 Data: <   Y            > 20 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021559026790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021559027480, 16 bytes long.
 Data: <(&#131; Y            > 28 83 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002155901EE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021559027610, 16 bytes long.
 Data: < &#131; Y            > 00 83 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215590276B0, 16 bytes long.
 Data: <&#216;&#130; Y            > D8 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021559027160, 16 bytes long.
 Data: <&#176;&#130; Y            > B0 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021559027A20, 16 bytes long.
 Data: < &#130; Y            > 88 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021559026E90, 16 bytes long.
 Data: <`&#130; Y            > 60 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021559027B10, 16 bytes long.
 Data: <8&#130; Y            > 38 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002155901E9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021559027890, 16 bytes long.
 Data: < &#130; Y            > 10 82 01 59 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021559018210, 320 bytes long.
 Data: < x Y    &#224;&#233; Y    > 90 78 02 59 15 02 00 00 E0 E9 01 59 15 02 00 00 
{279} normal block at 0x0000021559027840, 16 bytes long.
 Data: <   Y            > 00 7F 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021559027570, 16 bytes long.
 Data: <&#216;~ Y            > D8 7E 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002155901EEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021559027070, 16 bytes long.
 Data: <&#176;~ Y            > B0 7E 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002155901E080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021559027BB0, 16 bytes long.
 Data: <&#248;} Y            > F8 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215590277F0, 16 bytes long.
 Data: <&#208;} Y            > D0 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021559027340, 16 bytes long.
 Data: <&#168;} Y            > A8 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215590272F0, 16 bytes long.
 Data: < } Y            > 80 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021559027430, 16 bytes long.
 Data: <X} Y            > 58 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215590273E0, 16 bytes long.
 Data: <0} Y            > 30 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215590275C0, 16 bytes long.
 Data: <&#160;j Y            > A0 6A 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021559026AA0, 40 bytes long.
 Data: <&#192;u Y    P&#197;&#198;Z    > C0 75 02 59 15 02 00 00 50 C5 C6 5A 15 02 00 00 
{265} normal block at 0x0000021559027520, 16 bytes long.
 Data: < } Y            > 10 7D 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215590271B0, 16 bytes long.
 Data: <&#232;| Y            > E8 7C 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002155901E4A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000215590272A0, 16 bytes long.
 Data: <&#192;| Y            > C0 7C 02 59 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021559027CC0, 992 bytes long.
 Data: <&#160;r Y    &#160;&#228; Y    > A0 72 02 59 15 02 00 00 A0 E4 01 59 15 02 00 00 
{97} normal block at 0x000002155901EB00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002155901A820, 16 bytes long.
 Data: < &#238; Y            > 20 EE 00 59 15 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002155900EE20, 40 bytes long.
 Data: < &#168; Y     &#235; Y    > 20 A8 01 59 15 02 00 00 00 EB 01 59 15 02 00 00 
{74} normal block at 0x000002155901AAA0, 16 bytes long.
 Data: < &#234;k&#183;&#246;           > 80 EA 6B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002155901A690, 16 bytes long.
 Data: <@&#233;k&#183;&#246;           > 40 E9 6B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002155901A2D0, 16 bytes long.
 Data: <&#248;Wh&#183;&#246;           > F8 57 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002155901ACD0, 16 bytes long.
 Data: <&#216;Wh&#183;&#246;           > D8 57 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002155901A910, 16 bytes long.
 Data: <P h&#183;&#246;           > 50 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002155901AD70, 16 bytes long.
 Data: <0 h&#183;&#246;           > 30 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002155901A8C0, 16 bytes long.
 Data: <&#224; h&#183;&#246;           > E0 02 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002155901A5F0, 16 bytes long.
 Data: <  h&#183;&#246;           > 10 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002155901AC30, 16 bytes long.
 Data: <p h&#183;&#246;           > 70 04 68 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002155901AE60, 16 bytes long.
 Data: < &#192;f&#183;&#246;           > 18 C0 66 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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