Task 38640781

Name tnks2_A15_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND9852_0
Workunit 31588084
Created 1 May 2026, 21:58:18 UTC
Sent 1 May 2026, 21:58:22 UTC
Report deadline 6 May 2026, 21:58:22 UTC
Received 2 May 2026, 9:36:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 22 min 23 sec
CPU time 1 hours 58 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 567.25 MB
Peak swap size 8.26 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:14:26 (14716): wrapper (7.9.26016): starting
09:14:26 (14716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
09:14:27 (14716): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:14:27 (14716): 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\3\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\3\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
11:36:11 (14716): C:/Windows/system32/cmd.exe exited; CPU time 7087.781250
11:36:11 (14716): 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: 125544059 bytes.
Dumping objects ->
{3835298} normal block at 0x00000210309E8C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002102EB44FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002102EB44F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002102EB44E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002102EB44E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x00000210309965D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000210308AE9F0, 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) : {3835209} normal block at 0x000002102EB3D1B0, 8 bytes long.
 Data: <   /    > 00 00 03 2F 10 02 00 00 
{3834587} normal block at 0x000002102EB2F2E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002102EB3DD40, 8 bytes long.
 Data: <`r&#158;0    > 60 72 9E 30 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002102EB319F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002102EB2E3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002102EB45FF0, 16 bytes long.
 Data: <xi&#180;.            > 78 69 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002102EB45CD0, 16 bytes long.
 Data: <Pi&#180;.            > 50 69 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002102EB40C70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002102EB45A50, 16 bytes long.
 Data: <(i&#180;.            > 28 69 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002102EB45910, 16 bytes long.
 Data: < i&#180;.            > 00 69 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002102EB464A0, 16 bytes long.
 Data: <&#216;h&#180;.            > D8 68 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002102EB45EB0, 16 bytes long.
 Data: <&#176;h&#180;.            > B0 68 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002102EB45030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002102EB457D0, 16 bytes long.
 Data: <H(&#179;.            > 48 28 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002102EB41570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002102EB45960, 16 bytes long.
 Data: < (&#179;.            > 20 28 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002102EB46130, 16 bytes long.
 Data: <&#248;'&#179;.            > F8 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002102EB456E0, 16 bytes long.
 Data: <&#208;'&#179;.            > D0 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002102EB45C80, 16 bytes long.
 Data: <&#168;'&#179;.            > A8 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002102EB45E60, 16 bytes long.
 Data: < '&#179;.            > 80 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002102EB46310, 16 bytes long.
 Data: <X'&#179;.            > 58 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002102EB40BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002102EB45FA0, 16 bytes long.
 Data: <0'&#179;.            > 30 27 B3 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002102EB32730, 320 bytes long.
 Data: <&#160;_&#180;.    &#176; &#180;.    > A0 5F B4 2E 10 02 00 00 B0 0B B4 2E 10 02 00 00 
{275} normal block at 0x000002102EB45780, 16 bytes long.
 Data: < h&#180;.            > 90 68 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002102EB45B40, 16 bytes long.
 Data: <hh&#180;.            > 68 68 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002102EB41090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002102EB459B0, 16 bytes long.
 Data: <@h&#180;.            > 40 68 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002102EB40D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002102EB45820, 16 bytes long.
 Data: < g&#180;.            > 88 67 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002102EB46270, 16 bytes long.
 Data: <`g&#180;.            > 60 67 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002102EB464F0, 16 bytes long.
 Data: <8g&#180;.            > 38 67 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002102EB45870, 16 bytes long.
 Data: < g&#180;.            > 10 67 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002102EB45A00, 16 bytes long.
 Data: <&#232;f&#180;.            > E8 66 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002102EB45DC0, 16 bytes long.
 Data: <&#192;f&#180;.            > C0 66 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002102EB45D70, 16 bytes long.
 Data: <`K&#180;.            > 60 4B B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002102EB44B60, 40 bytes long.
 Data: <p]&#180;.    &#208;e 0    > 70 5D B4 2E 10 02 00 00 D0 65 99 30 10 02 00 00 
{261} normal block at 0x000002102EB45F00, 16 bytes long.
 Data: <&#160;f&#180;.            > A0 66 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002102EB45F50, 16 bytes long.
 Data: <xf&#180;.            > 78 66 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002102EB40FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002102EB46450, 16 bytes long.
 Data: <Pf&#180;.            > 50 66 B4 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002102EB46650, 992 bytes long.
 Data: <Pd&#180;.    &#208; &#180;.    > 50 64 B4 2E 10 02 00 00 D0 0F B4 2E 10 02 00 00 
{93} normal block at 0x000002102EB413F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002102EB3D5C0, 16 bytes long.
 Data: <`&#245;&#178;.            > 60 F5 B2 2E 10 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002102EB2F560, 40 bytes long.
 Data: <&#192;&#213;&#179;.    &#240; &#180;.    > C0 D5 B3 2E 10 02 00 00 F0 13 B4 2E 10 02 00 00 
{70} normal block at 0x000002102EB3DD90, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002102EB3D8E0, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002102EB3D570, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002102EB3D6B0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002102EB3D3E0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002102EB3D390, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002102EB3D160, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002102EB3D200, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002102EB3D0C0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002102EB3DAC0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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