Task 38602167

Name BACE_A04_A25_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND9920_1
Workunit 31556605
Created 9 Apr 2026, 22:16:48 UTC
Sent 9 Apr 2026, 22:16:52 UTC
Report deadline 14 Apr 2026, 22:16:52 UTC
Received 10 Apr 2026, 1:53:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648535
Run time 3 hours 37 min
CPU time 3 hours 40 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,246.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.05 MB
Peak swap size 9.92 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:15:24 (82064): wrapper (7.9.26016): starting
00:15:24 (82064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A25_0.pdb
QB_A04_A25_0.xml
QB_A04_A25.inpcrd
QB_A04_A25_input.yaml
QB_A04_A25.pdb
QB_A04_A25.prmtop
QB_A04_A25_sys.xml
run.bat
run.sh
00:15:25 (82064): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:15:25 (82064): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:51:04 (82064): C:/Windows/system32/cmd.exe exited; CPU time 13227.781250
03:51:04 (82064): 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: 332953363 bytes.
Dumping objects ->
{3835191} normal block at 0x000001AADCC728D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001AADCC72630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001AADCC71E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001AADCC72390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001AADCC72B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001AADCD3C890, 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) : {3835103} normal block at 0x000001AADB0886A0, 8 bytes long.
 Data: <  &#254;&#218;&#170;   > 00 00 FE DA AA 01 00 00 
{3833949} normal block at 0x000001AADB088B50, 8 bytes long.
 Data: <&#208;&#148; &#219;&#170;   > D0 94 0B DB AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AADB092D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AADB07B120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AADB094250, 16 bytes long.
 Data: <h&#229; &#219;&#170;           > 68 E5 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AADB094520, 16 bytes long.
 Data: <@&#229; &#219;&#170;           > 40 E5 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AADB08E870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AADB093EE0, 16 bytes long.
 Data: < &#229; &#219;&#170;           > 18 E5 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AADB0943E0, 16 bytes long.
 Data: <&#240;&#228; &#219;&#170;           > F0 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AADB0945C0, 16 bytes long.
 Data: <&#200;&#228; &#219;&#170;           > C8 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AADB093E90, 16 bytes long.
 Data: <&#160;&#228; &#219;&#170;           > A0 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AADB08D360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AADB094840, 16 bytes long.
 Data: < ] &#219;&#170;           > 98 5D 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AADB08F1D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AADB094660, 16 bytes long.
 Data: <p] &#219;&#170;           > 70 5D 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AADB094390, 16 bytes long.
 Data: <H] &#219;&#170;           > 48 5D 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AADB094A70, 16 bytes long.
 Data: < ] &#219;&#170;           > 20 5D 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AADB093BC0, 16 bytes long.
 Data: <&#248;\ &#219;&#170;           > F8 5C 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AADB094070, 16 bytes long.
 Data: <&#208;\ &#219;&#170;           > D0 5C 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AADB094200, 16 bytes long.
 Data: <&#168;\ &#219;&#170;           > A8 5C 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AADB08EFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001AADB094A20, 16 bytes long.
 Data: < \ &#219;&#170;           > 80 5C 07 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AADB075C80, 320 bytes long.
 Data: < J	&#219;&#170;   &#240;&#239; &#219;&#170;   > 20 4A 09 DB AA 01 00 00 F0 EF 08 DB AA 01 00 00 
{270} normal block at 0x000001AADB094930, 16 bytes long.
 Data: < &#228; &#219;&#170;           > 80 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AADB094980, 16 bytes long.
 Data: <X&#228; &#219;&#170;           > 58 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AADB08F110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AADB094610, 16 bytes long.
 Data: <0&#228; &#219;&#170;           > 30 E4 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AADB08F050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AADB093E40, 16 bytes long.
 Data: <x&#227; &#219;&#170;           > 78 E3 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AADB093DF0, 16 bytes long.
 Data: <P&#227; &#219;&#170;           > 50 E3 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AADB094340, 16 bytes long.
 Data: <(&#227; &#219;&#170;           > 28 E3 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AADB093DA0, 16 bytes long.
 Data: < &#227; &#219;&#170;           > 00 E3 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AADB0949D0, 16 bytes long.
 Data: <&#216;&#226; &#219;&#170;           > D8 E2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AADB094430, 16 bytes long.
 Data: <&#176;&#226; &#219;&#170;           > B0 E2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AADB0941B0, 16 bytes long.
 Data: <&#240;&#210; &#219;&#170;           > F0 D2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AADB08D2F0, 40 bytes long.
 Data: <&#176;A	&#219;&#170;    &#200;&#211;&#220;&#170;   > B0 41 09 DB AA 01 00 00 90 C8 D3 DC AA 01 00 00 
{256} normal block at 0x000001AADB094890, 16 bytes long.
 Data: < &#226; &#219;&#170;           > 90 E2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AADB093D50, 16 bytes long.
 Data: <h&#226; &#219;&#170;           > 68 E2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AADB08EF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AADB093FD0, 16 bytes long.
 Data: <@&#226; &#219;&#170;           > 40 E2 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AADB08E240, 992 bytes long.
 Data: <&#208;?	&#219;&#170;    &#239; &#219;&#170;   > D0 3F 09 DB AA 01 00 00 90 EF 08 DB AA 01 00 00 
{88} normal block at 0x000001AADB08ED50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AADB0887E0, 16 bytes long.
 Data: < &#213; &#219;&#170;           > 20 D5 08 DB AA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AADB08D520, 40 bytes long.
 Data: <&#224;&#135; &#219;&#170;   P&#237; &#219;&#170;   > E0 87 08 DB AA 01 00 00 50 ED 08 DB AA 01 00 00 
{65} normal block at 0x000001AADB088790, 16 bytes long.
 Data: < &#234; &#229;&#247;           > 80 EA 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AADB088510, 16 bytes long.
 Data: <@&#233; &#229;&#247;           > 40 E9 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AADB088FB0, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AADB088650, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AADB0886F0, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AADB088F10, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AADB088D30, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AADB088830, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AADB088B00, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 16 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AADB088970, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 14 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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