Task 38641708

Name tnks2_A21_A11_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND9877_0
Workunit 31588830
Created 3 May 2026, 3:53:36 UTC
Sent 3 May 2026, 3:53:40 UTC
Report deadline 8 May 2026, 3:53:40 UTC
Received 3 May 2026, 10:29:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630408
Run time 6 hours 34 min
CPU time 6 hours 22 min 14 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 487.89 MB
Peak swap size 5.05 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:55:32 (20208): wrapper (7.9.26016): starting
22:55:32 (20208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
22:55:33 (20208): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:33 (20208): 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
05:28:22 (20208): C:/Windows/system32/cmd.exe exited; CPU time 22934.812500
05:28:22 (20208): 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: 337193935 bytes.
Dumping objects ->
{3835208} normal block at 0x0000021F13BD3480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000021F13BD3A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000021F13BD2FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x0000021F11F24810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000021F11F24E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x0000021F13B79880, 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) : {3835120} normal block at 0x0000021F11F1D330, 8 bytes long.
 Data: <  &#239;     > 00 00 EF 11 1F 02 00 00 
{3833963} normal block at 0x0000021F11F1DEC0, 8 bytes long.
 Data: <p&#235;&#168;     > 70 EB A8 13 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021F11F10C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021F11F11870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021F11F26010, 16 bytes long.
 Data: <(f&#242;             > 28 66 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021F11F258E0, 16 bytes long.
 Data: < f&#242;             > 00 66 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F11F216B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021F11F25840, 16 bytes long.
 Data: <&#216;e&#242;             > D8 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F11F25AC0, 16 bytes long.
 Data: <&#176;e&#242;             > B0 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F11F257F0, 16 bytes long.
 Data: < e&#242;             > 88 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F11F26100, 16 bytes long.
 Data: <`e&#242;             > 60 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F11F24B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021F11F255C0, 16 bytes long.
 Data: <H)&#241;             > 48 29 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F11F215F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021F11F25930, 16 bytes long.
 Data: < )&#241;             > 20 29 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F11F261F0, 16 bytes long.
 Data: <&#248;(&#241;             > F8 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F11F25CA0, 16 bytes long.
 Data: <&#208;(&#241;             > D0 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F11F254D0, 16 bytes long.
 Data: <&#168;(&#241;             > A8 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F11F260B0, 16 bytes long.
 Data: < (&#241;             > 80 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F11F25E30, 16 bytes long.
 Data: <X(&#241;             > 58 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F11F21290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021F11F25610, 16 bytes long.
 Data: <0(&#241;             > 30 28 F1 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F11F12830, 320 bytes long.
 Data: < V&#242;       &#242;     > 10 56 F2 11 1F 02 00 00 90 12 F2 11 1F 02 00 00 
{277} normal block at 0x0000021F11F25F70, 16 bytes long.
 Data: <@e&#242;             > 40 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F11F25DE0, 16 bytes long.
 Data: < e&#242;             > 18 65 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F11F209F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021F11F25890, 16 bytes long.
 Data: <&#240;d&#242;             > F0 64 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F11F21590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021F11F25ED0, 16 bytes long.
 Data: <8d&#242;             > 38 64 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F11F25570, 16 bytes long.
 Data: < d&#242;             > 10 64 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F11F25520, 16 bytes long.
 Data: <&#232;c&#242;             > E8 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F11F253E0, 16 bytes long.
 Data: <&#192;c&#242;             > C0 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F11F25480, 16 bytes long.
 Data: < c&#242;             > 98 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F11F25BB0, 16 bytes long.
 Data: <pc&#242;             > 70 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F11F25B60, 16 bytes long.
 Data: <@J&#242;             > 40 4A F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F11F24A40, 40 bytes long.
 Data: <`[&#242;       &#183;     > 60 5B F2 11 1F 02 00 00 80 98 B7 13 1F 02 00 00 
{263} normal block at 0x0000021F11F256B0, 16 bytes long.
 Data: <Pc&#242;             > 50 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F11F25750, 16 bytes long.
 Data: <(c&#242;             > 28 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F11F21650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021F11F25C00, 16 bytes long.
 Data: < c&#242;             > 00 63 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021F11F26300, 992 bytes long.
 Data: < \&#242;     P &#242;     > 00 5C F2 11 1F 02 00 00 50 16 F2 11 1F 02 00 00 
{95} normal block at 0x0000021F11F20810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021F11F1DC40, 16 bytes long.
 Data: <&#208;I&#242;             > D0 49 F2 11 1F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021F11F249D0, 40 bytes long.
 Data: <@&#220;&#241;       &#242;     > 40 DC F1 11 1F 02 00 00 10 08 F2 11 1F 02 00 00 
{72} normal block at 0x0000021F11F1DBA0, 16 bytes long.
 Data: < &#234; &#203;&#246;           > 80 EA 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F11F1D650, 16 bytes long.
 Data: <@&#233; &#203;&#246;           > 40 E9 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F11F1D600, 16 bytes long.
 Data: <&#248;W &#203;&#246;           > F8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F11F1D380, 16 bytes long.
 Data: <&#216;W &#203;&#246;           > D8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F11F1D880, 16 bytes long.
 Data: <P  &#203;&#246;           > 50 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F11F1D150, 16 bytes long.
 Data: <0  &#203;&#246;           > 30 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F11F1D3D0, 16 bytes long.
 Data: <&#224;  &#203;&#246;           > E0 02 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F11F1DB00, 16 bytes long.
 Data: <   &#203;&#246;           > 10 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F11F1D240, 16 bytes long.
 Data: <p  &#203;&#246;           > 70 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F11F1D970, 16 bytes long.
 Data: < &#192; &#203;&#246;           > 18 C0 00 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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