Task 38636193

Name BACE_A24_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND7998_0
Workunit 31584477
Created 29 Apr 2026, 0:47:15 UTC
Sent 29 Apr 2026, 0:47:27 UTC
Report deadline 4 May 2026, 0:47:27 UTC
Received 30 Apr 2026, 7:22:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 8 hours 1 min 46 sec
CPU time 7 hours 41 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 593.66 MB
Peak swap size 2.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:21:38 (1488): wrapper (7.9.26016): starting
17:21:38 (1488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
17:21:40 (1488): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:40 (1488): 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\2\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\2\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
01:21:38 (1488): C:/Windows/system32/cmd.exe exited; CPU time 27684.734375
01:21:38 (1488): 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: 313307093 bytes.
Dumping objects ->
{3835451} normal block at 0x000002228B8198F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000002228B819790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000002228B819840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000002228B81A4A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000002228B81A1E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000002228D6B9760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000002228B807090, 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) : {3835362} normal block at 0x000002228B811A30, 8 bytes long.
 Data: <  v&#139;"   > 00 00 76 8B 22 02 00 00 
{3834647} normal block at 0x000002228B803650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002228B8119B0, 8 bytes long.
 Data: < &#228;l "   > 90 E4 6C 8D 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002228B809D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002228B7F3460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002228B81C8F0, 16 bytes long.
 Data: <&#216;&#155; &#139;"           > D8 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002228B81E240, 16 bytes long.
 Data: <&#176;&#155; &#139;"           > B0 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002228B8026E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002228B81C860, 16 bytes long.
 Data: < &#155; &#139;"           > 88 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002228B81C7D0, 16 bytes long.
 Data: <`&#155; &#139;"           > 60 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002228B81E1B0, 16 bytes long.
 Data: <8&#155; &#139;"           > 38 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002228B81DEE0, 16 bytes long.
 Data: < &#155; &#139;"           > 10 9B 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002228B819A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002228B81D550, 16 bytes long.
 Data: < &#203; &#139;"           > 08 CB 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002228B8023C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002228B81CBC0, 16 bytes long.
 Data: <&#224;&#202; &#139;"           > E0 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002228B81E3F0, 16 bytes long.
 Data: <&#184;&#202; &#139;"           > B8 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002228B81DB80, 16 bytes long.
 Data: < &#202; &#139;"           > 90 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002228B81E5A0, 16 bytes long.
 Data: <h&#202; &#139;"           > 68 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002228B81D430, 16 bytes long.
 Data: <@&#202; &#139;"           > 40 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002228B81D790, 16 bytes long.
 Data: < &#202; &#139;"           > 18 CA 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002228B802640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002228B81CAA0, 16 bytes long.
 Data: <&#240;&#201; &#139;"           > F0 C9 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002228B80C9F0, 320 bytes long.
 Data: <&#160;&#202; &#139;"   @& &#139;"   > A0 CA 81 8B 22 02 00 00 40 26 80 8B 22 02 00 00 
{269} normal block at 0x000002228B81D280, 16 bytes long.
 Data: <&#240;&#154; &#139;"           > F0 9A 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002228B81C740, 16 bytes long.
 Data: <&#200;&#154; &#139;"           > C8 9A 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002228B802E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002228B81E2D0, 16 bytes long.
 Data: <&#160;&#154; &#139;"           > A0 9A 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002228B802B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002228B81CA10, 16 bytes long.
 Data: <&#232;  &#139;"           > E8 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002228B81E120, 16 bytes long.
 Data: <&#192;  &#139;"           > C0 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002228B81E090, 16 bytes long.
 Data: <   &#139;"           > 98 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002228B81DCA0, 16 bytes long.
 Data: <p  &#139;"           > 70 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002228B81E510, 16 bytes long.
 Data: <H  &#139;"           > 48 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002228B81DAF0, 16 bytes long.
 Data: <   &#139;"           > 20 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002228B81E000, 16 bytes long.
 Data: < # &#139;"           > 20 23 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002228B802320, 40 bytes long.
 Data: < &#224; &#139;"   `&#151;k "   > 00 E0 81 8B 22 02 00 00 60 97 6B 8D 22 02 00 00 
{255} normal block at 0x000002228B81D940, 16 bytes long.
 Data: <   &#139;"           > 00 99 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002228B81DE50, 16 bytes long.
 Data: <&#216;  &#139;"           > D8 98 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002228B802280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002228B81D310, 16 bytes long.
 Data: <&#176;  &#139;"           > B0 98 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002228B8098B0, 992 bytes long.
 Data: < &#211; &#139;"    " &#139;"   > 10 D3 81 8B 22 02 00 00 80 22 80 8B 22 02 00 00 
{87} normal block at 0x000002228B802780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002228B805920, 16 bytes long.
 Data: < , &#139;"           > 80 2C 80 8B 22 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002228B802C80, 40 bytes long.
 Data: < Y &#139;"    ' &#139;"   > 20 59 80 8B 22 02 00 00 80 27 80 8B 22 02 00 00 
{64} normal block at 0x000002228B8066A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002228B8064F0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002228B806460, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002228B805890, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002228B806610, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002228B806730, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002228B805FE0, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002228B805AD0, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002228B805A40, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002228B805F50, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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