Task 38644774

Name tnks2_A02_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND5290_2
Workunit 31585190
Created 9 May 2026, 14:18:48 UTC
Sent 9 May 2026, 14:18:51 UTC
Report deadline 14 May 2026, 14:18:51 UTC
Received 9 May 2026, 16:26:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 2 hours 0 min 39 sec
CPU time 2 hours 0 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.30 MB
Peak swap size 12.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:19:29 (4296): wrapper (7.9.26016): starting
09:19:29 (4296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A20_0.pdb
QB_A02_A20_0.xml
QB_A02_A20.inpcrd
QB_A02_A20_input.yaml
QB_A02_A20.pdb
QB_A02_A20.prmtop
QB_A02_A20_sys.xml
run.bat
run.sh
09:19:30 (4296): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:19:30 (4296): 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
11:15:02 (4296): C:/Windows/system32/cmd.exe exited; CPU time 7239.796875
11:15:02 (4296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 79899305 bytes.
Dumping objects ->
{3835567} normal block at 0x00000258FEA94270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000258FEA93BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000258FEA93E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000258FEA94200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000258FEA94040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000258FF2D8FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000258FEA945C0, 235 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) : {3835478} normal block at 0x00000258FEA8DD60, 8 bytes long.
 Data: <  &#255;&#254;X   > 00 00 FF FE 58 02 00 00 
{3834701} normal block at 0x00000258FF334450, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000258FEA8D2C0, 8 bytes long.
 Data: < &#235;&#182;&#254;X   > 20 EB B6 FE 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000258FEA807E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000258FEA81FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000258FEA94A00, 16 bytes long.
 Data: <X_&#169;&#254;X           > 58 5F A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258FEA94C30, 16 bytes long.
 Data: <0_&#169;&#254;X           > 30 5F A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258FEA90AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000258FEA95130, 16 bytes long.
 Data: < _&#169;&#254;X           > 08 5F A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258FEA956D0, 16 bytes long.
 Data: <&#224;^&#169;&#254;X           > E0 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258FEA94FF0, 16 bytes long.
 Data: <&#184;^&#169;&#254;X           > B8 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000258FEA950E0, 16 bytes long.
 Data: < ^&#169;&#254;X           > 90 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258FEA7DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000258FEA95680, 16 bytes long.
 Data: <H&#252;&#167;&#254;X           > 48 FC A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000258FEA90650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000258FEA95040, 16 bytes long.
 Data: < &#252;&#167;&#254;X           > 20 FC A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258FEA94D70, 16 bytes long.
 Data: <&#248;&#251;&#167;&#254;X           > F8 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258FEA94960, 16 bytes long.
 Data: <&#208;&#251;&#167;&#254;X           > D0 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258FEA948C0, 16 bytes long.
 Data: <&#168;&#251;&#167;&#254;X           > A8 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258FEA95540, 16 bytes long.
 Data: < &#251;&#167;&#254;X           > 80 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000258FEA94F50, 16 bytes long.
 Data: <X&#251;&#167;&#254;X           > 58 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258FEA90F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000258FEA957C0, 16 bytes long.
 Data: <0&#251;&#167;&#254;X           > 30 FB A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258FEA7FB30, 320 bytes long.
 Data: <&#192;W&#169;&#254;X   P &#169;&#254;X   > C0 57 A9 FE 58 02 00 00 50 0F A9 FE 58 02 00 00 
{272} normal block at 0x00000258FEA94EB0, 16 bytes long.
 Data: <p^&#169;&#254;X           > 70 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000258FEA94E10, 16 bytes long.
 Data: <H^&#169;&#254;X           > 48 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258FEA91010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000258FEA954F0, 16 bytes long.
 Data: < ^&#169;&#254;X           > 20 5E A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258FEA913D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000258FEA95310, 16 bytes long.
 Data: <h]&#169;&#254;X           > 68 5D A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000258FEA94FA0, 16 bytes long.
 Data: <@]&#169;&#254;X           > 40 5D A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258FEA94A50, 16 bytes long.
 Data: < ]&#169;&#254;X           > 18 5D A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258FEA94F00, 16 bytes long.
 Data: <&#240;\&#169;&#254;X           > F0 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000258FEA94910, 16 bytes long.
 Data: <&#200;\&#169;&#254;X           > C8 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258FEA95590, 16 bytes long.
 Data: <&#160;\&#169;&#254;X           > A0 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000258FEA94D20, 16 bytes long.
 Data: < &#196;&#167;&#254;X           > 20 C4 A7 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000258FEA7C420, 40 bytes long.
 Data: < M&#169;&#254;X   &#240; -&#255;X   > 20 4D A9 FE 58 02 00 00 F0 8F 2D FF 58 02 00 00 
{258} normal block at 0x00000258FEA95720, 16 bytes long.
 Data: < \&#169;&#254;X           > 80 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000258FEA949B0, 16 bytes long.
 Data: <X\&#169;&#254;X           > 58 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000258FEA90A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000258FEA95630, 16 bytes long.
 Data: <0\&#169;&#254;X           > 30 5C A9 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000258FEA95C30, 992 bytes long.
 Data: <0V&#169;&#254;X   p &#169;&#254;X   > 30 56 A9 FE 58 02 00 00 70 0A A9 FE 58 02 00 00 
{90} normal block at 0x00000258FEA90B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000258FEA8DC20, 16 bytes long.
 Data: <&#192;W&#168;&#254;X           > C0 57 A8 FE 58 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000258FEA857C0, 40 bytes long.
 Data: < &#220;&#168;&#254;X   0 &#169;&#254;X   > 20 DC A8 FE 58 02 00 00 30 0B A9 FE 58 02 00 00 
{67} normal block at 0x00000258FEA8D220, 16 bytes long.
 Data: < &#234;&#254;&#230;&#246;           > 80 EA FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258FEA8DA90, 16 bytes long.
 Data: <@&#233;&#254;&#230;&#246;           > 40 E9 FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258FEA8DE50, 16 bytes long.
 Data: <&#248;W&#251;&#230;&#246;           > F8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258FEA8D770, 16 bytes long.
 Data: <&#216;W&#251;&#230;&#246;           > D8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258FEA8D810, 16 bytes long.
 Data: <P &#251;&#230;&#246;           > 50 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000258FEA8DDB0, 16 bytes long.
 Data: <0 &#251;&#230;&#246;           > 30 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000258FEA8DA40, 16 bytes long.
 Data: <&#224; &#251;&#230;&#246;           > E0 02 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000258FEA8D5E0, 16 bytes long.
 Data: <  &#251;&#230;&#246;           > 10 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000258FEA8D8B0, 16 bytes long.
 Data: <p &#251;&#230;&#246;           > 70 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000258FEA8D270, 16 bytes long.
 Data: < &#192;&#249;&#230;&#246;           > 18 C0 F9 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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