Task 38600067

Name BACE_A01_A05_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3859_0
Workunit 31554858
Created 8 Apr 2026, 23:47:48 UTC
Sent 8 Apr 2026, 23:47:55 UTC
Report deadline 13 Apr 2026, 23:47:55 UTC
Received 9 Apr 2026, 4:00:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 2 hours 28 min 50 sec
CPU time 2 hours 22 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.90 MB
Peak swap size 13.08 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:21:09 (106480): wrapper (7.9.26016): starting
20:21:09 (106480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
20:21:10 (106480): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:10 (106480): 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\24\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\24\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
22:49:06 (106480): C:/Windows/system32/cmd.exe exited; CPU time 8523.765625
22:49:06 (106480): 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: 187904733 bytes.
Dumping objects ->
{3835491} normal block at 0x000002D25FE44E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002D25FE44DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002D25FE44D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000002D25FE45320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000002D25FE45160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000002D261C56E30, 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) : {3835403} normal block at 0x000002D25FE3D5E0, 8 bytes long.
 Data: <  &#155;a&#210;   > 00 00 9B 61 D2 02 00 00 
{3833963} normal block at 0x000002D25FE3D4F0, 8 bytes long.
 Data: < &#234;&#241;_&#210;   > 80 EA F1 5F D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D25FE32880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D25FE30060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D25FE45E60, 16 bytes long.
 Data: <&#248;k&#228;_&#210;           > F8 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D25FE46770, 16 bytes long.
 Data: <&#208;k&#228;_&#210;           > D0 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D25FE40470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D25FE462C0, 16 bytes long.
 Data: <&#168;k&#228;_&#210;           > A8 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D25FE463B0, 16 bytes long.
 Data: < k&#228;_&#210;           > 80 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D25FE465E0, 16 bytes long.
 Data: <Xk&#228;_&#210;           > 58 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D25FE45B90, 16 bytes long.
 Data: <0k&#228;_&#210;           > 30 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D25FE45400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D25FE45E10, 16 bytes long.
 Data: <&#232;&#197;&#226;_&#210;           > E8 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D25FE3FCF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D25FE46040, 16 bytes long.
 Data: <&#192;&#197;&#226;_&#210;           > C0 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D25FE46090, 16 bytes long.
 Data: < &#197;&#226;_&#210;           > 98 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D25FE464A0, 16 bytes long.
 Data: <p&#197;&#226;_&#210;           > 70 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D25FE46720, 16 bytes long.
 Data: <H&#197;&#226;_&#210;           > 48 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D25FE46680, 16 bytes long.
 Data: < &#197;&#226;_&#210;           > 20 C5 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D25FE46400, 16 bytes long.
 Data: <&#248;&#196;&#226;_&#210;           > F8 C4 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D25FE3FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D25FE45A50, 16 bytes long.
 Data: <&#208;&#196;&#226;_&#210;           > D0 C4 E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D25FE2C4D0, 320 bytes long.
 Data: <PZ&#228;_&#210;   p&#251;&#227;_&#210;   > 50 5A E4 5F D2 02 00 00 70 FB E3 5F D2 02 00 00 
{277} normal block at 0x000002D25FE46540, 16 bytes long.
 Data: < k&#228;_&#210;           > 10 6B E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D25FE45A00, 16 bytes long.
 Data: <&#232;j&#228;_&#210;           > E8 6A E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D25FE40170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D25FE467C0, 16 bytes long.
 Data: <&#192;j&#228;_&#210;           > C0 6A E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D25FE40590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D25FE45960, 16 bytes long.
 Data: < j&#228;_&#210;           > 08 6A E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D25FE46180, 16 bytes long.
 Data: <&#224;i&#228;_&#210;           > E0 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D25FE45910, 16 bytes long.
 Data: <&#184;i&#228;_&#210;           > B8 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D25FE46130, 16 bytes long.
 Data: < i&#228;_&#210;           > 90 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D25FE464F0, 16 bytes long.
 Data: <hi&#228;_&#210;           > 68 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D25FE45AA0, 16 bytes long.
 Data: <@i&#228;_&#210;           > 40 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D25FE46860, 16 bytes long.
 Data: < P&#228;_&#210;           > 10 50 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D25FE45010, 40 bytes long.
 Data: <`h&#228;_&#210;   0n&#197;a&#210;   > 60 68 E4 5F D2 02 00 00 30 6E C5 61 D2 02 00 00 
{263} normal block at 0x000002D25FE46360, 16 bytes long.
 Data: < i&#228;_&#210;           > 20 69 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D25FE46450, 16 bytes long.
 Data: <&#248;h&#228;_&#210;           > F8 68 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D25FE3F8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D25FE459B0, 16 bytes long.
 Data: <&#208;h&#228;_&#210;           > D0 68 E4 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D25FE468D0, 992 bytes long.
 Data: <&#176;Y&#228;_&#210;   &#208;&#248;&#227;_&#210;   > B0 59 E4 5F D2 02 00 00 D0 F8 E3 5F D2 02 00 00 
{95} normal block at 0x000002D25FE400B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D25FE3E0D0, 16 bytes long.
 Data: <&#176;&#238;&#226;_&#210;           > B0 EE E2 5F D2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D25FE2EEB0, 40 bytes long.
 Data: <&#208;&#224;&#227;_&#210;   &#176; &#228;_&#210;   > D0 E0 E3 5F D2 02 00 00 B0 00 E4 5F D2 02 00 00 
{72} normal block at 0x000002D25FE3D4A0, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D25FE3DCC0, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D25FE3E080, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D25FE3D630, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D25FE3D400, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D25FE3E350, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D25FE3DA90, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D25FE3DE50, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D25FE3DFE0, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D25FE3D450, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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