Task 38644635

Name BACE_A33_A22_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND4979_0
Workunit 31590074
Created 9 May 2026, 3:52:00 UTC
Sent 9 May 2026, 3:52:06 UTC
Report deadline 14 May 2026, 3:52:06 UTC
Received 9 May 2026, 7:17:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 8 min 46 sec
CPU time 2 hours 55 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 620.68 MB
Peak swap size 12.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:53:01 (4144): wrapper (7.9.26016): starting
22:53:01 (4144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A22_0.pdb
QB_A33_A22_0.xml
QB_A33_A22.inpcrd
QB_A33_A22_input.yaml
QB_A33_A22.pdb
QB_A33_A22.prmtop
QB_A33_A22_sys.xml
run.bat
run.sh
22:53:02 (4144): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:53:02 (4144): 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
02:01:14 (4144): C:/Windows/system32/cmd.exe exited; CPU time 10526.156250
02:01:14 (4144): 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: 133519621 bytes.
Dumping objects ->
{3835567} normal block at 0x000001A418F24230, 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 0x000001A418F247E0, 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 0x000001A418F24770, 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 0x000001A418F243F0, 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 0x000001A418F24380, 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 0x000001A41AC299E0, 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 0x000001A41ACB3EA0, 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 0x000001A418F1DB70, 8 bytes long.
 Data: <  1 &#164;   > 00 00 31 19 A4 01 00 00 
{3834701} normal block at 0x000001A418F248A0, 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 0x000001A418F1E1B0, 8 bytes long.
 Data: < &#213;&#240; &#164;   > 20 D5 F0 18 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A418F118D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A418F0EBE0, 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 0x000001A418F25850, 16 bytes long.
 Data: <&#216; &#242; &#164;           > D8 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A418F25EE0, 16 bytes long.
 Data: <&#176; &#242; &#164;           > B0 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A418F21B30, 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 0x000001A418F25620, 16 bytes long.
 Data: <  &#242; &#164;           > 88 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A418F25990, 16 bytes long.
 Data: <` &#242; &#164;           > 60 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A418F25490, 16 bytes long.
 Data: <8 &#242; &#164;           > 38 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A418F25E40, 16 bytes long.
 Data: <  &#242; &#164;           > 10 07 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A418F0AEA0, 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 0x000001A418F256C0, 16 bytes long.
 Data: <  &#241; &#164;           > 98 0A F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A418F21290, 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 0x000001A418F252B0, 16 bytes long.
 Data: <p &#241; &#164;           > 70 0A F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A418F25A30, 16 bytes long.
 Data: <H &#241; &#164;           > 48 0A F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A418F25DF0, 16 bytes long.
 Data: <  &#241; &#164;           > 20 0A F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A418F258A0, 16 bytes long.
 Data: <&#248;	&#241; &#164;           > F8 09 F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A418F25440, 16 bytes long.
 Data: <&#208;	&#241; &#164;           > D0 09 F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A418F25DA0, 16 bytes long.
 Data: <&#168;	&#241; &#164;           > A8 09 F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A418F21230, 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 0x000001A418F259E0, 16 bytes long.
 Data: < 	&#241; &#164;           > 80 09 F1 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A418F10980, 320 bytes long.
 Data: <&#224;Y&#242; &#164;   0 &#242; &#164;   > E0 59 F2 18 A4 01 00 00 30 12 F2 18 A4 01 00 00 
{272} normal block at 0x000001A418F253F0, 16 bytes long.
 Data: <&#240; &#242; &#164;           > F0 06 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A418F25D50, 16 bytes long.
 Data: <&#200; &#242; &#164;           > C8 06 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A418F218F0, 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 0x000001A418F25300, 16 bytes long.
 Data: <&#160; &#242; &#164;           > A0 06 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A418F21E30, 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 0x000001A418F25AD0, 16 bytes long.
 Data: <&#232; &#242; &#164;           > E8 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A418F25D00, 16 bytes long.
 Data: <&#192; &#242; &#164;           > C0 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A418F25BC0, 16 bytes long.
 Data: <  &#242; &#164;           > 98 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A418F25800, 16 bytes long.
 Data: <p &#242; &#164;           > 70 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A418F25A80, 16 bytes long.
 Data: <H &#242; &#164;           > 48 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A418F25E90, 16 bytes long.
 Data: <  &#242; &#164;           > 20 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A418F253A0, 16 bytes long.
 Data: < &#196;&#240; &#164;           > 20 C4 F0 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A418F0C420, 40 bytes long.
 Data: <&#160;S&#242; &#164;   &#224; &#194; &#164;   > A0 53 F2 18 A4 01 00 00 E0 99 C2 1A A4 01 00 00 
{258} normal block at 0x000001A418F257B0, 16 bytes long.
 Data: <  &#242; &#164;           > 00 05 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A418F25CB0, 16 bytes long.
 Data: <&#216; &#242; &#164;           > D8 04 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A418F21710, 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 0x000001A418F25B70, 16 bytes long.
 Data: <&#176; &#242; &#164;           > B0 04 F2 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A418F204B0, 992 bytes long.
 Data: <p[&#242; &#164;     &#242; &#164;   > 70 5B F2 18 A4 01 00 00 10 17 F2 18 A4 01 00 00 
{90} normal block at 0x000001A418F21C50, 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 0x000001A418F1E0C0, 16 bytes long.
 Data: <&#224;&#186;&#240; &#164;           > E0 BA F0 18 A4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A418F0BAE0, 40 bytes long.
 Data: <&#192;&#224;&#241; &#164;   P &#242; &#164;   > C0 E0 F1 18 A4 01 00 00 50 1C F2 18 A4 01 00 00 
{67} normal block at 0x000001A418F1E070, 16 bytes long.
 Data: < &#234;+&#197;&#246;           > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A418F1E390, 16 bytes long.
 Data: <@&#233;+&#197;&#246;           > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A418F1E840, 16 bytes long.
 Data: <&#248;W(&#197;&#246;           > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A418F1E610, 16 bytes long.
 Data: <&#216;W(&#197;&#246;           > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A418F1DF80, 16 bytes long.
 Data: <P (&#197;&#246;           > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A418F1DEE0, 16 bytes long.
 Data: <0 (&#197;&#246;           > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A418F1DE90, 16 bytes long.
 Data: <&#224; (&#197;&#246;           > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A418F1E3E0, 16 bytes long.
 Data: <  (&#197;&#246;           > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A418F1DD00, 16 bytes long.
 Data: <p (&#197;&#246;           > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A418F1E340, 16 bytes long.
 Data: < &#192;&&#197;&#246;           > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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