Task 38600571

Name BACE_A22_A34_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND9482_1
Workunit 31555264
Created 9 Apr 2026, 4:47:01 UTC
Sent 9 Apr 2026, 4:47:09 UTC
Report deadline 14 Apr 2026, 4:47:09 UTC
Received 9 Apr 2026, 13:57:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 7 hours 39 min 54 sec
CPU time 7 hours 39 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.67 MB
Peak swap size 12.91 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:27:33 (13984): wrapper (7.9.26016): starting
23:27:33 (13984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A34_0.pdb
QB_A22_A34_0.xml
QB_A22_A34.inpcrd
QB_A22_A34_input.yaml
QB_A22_A34.pdb
QB_A22_A34.prmtop
QB_A22_A34_sys.xml
run.bat
run.sh
23:27:34 (13984): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:27:34 (13984): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:56:13 (13984): C:/Windows/system32/cmd.exe exited; CPU time 27594.218750
06:56:13 (13984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 301260861 bytes.
Dumping objects ->
{3835314} normal block at 0x00000158D09B48C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000158D09B4FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x00000158D09B4F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x00000158D09B4EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000158D09B4AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x00000158D27F7470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000158D280E310, 102 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) : {3835225} normal block at 0x00000158D09ADA80, 8 bytes long.
 Data: <  &#228;&#208;X   > 00 00 E4 D0 58 01 00 00 
{3834574} normal block at 0x00000158D280E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000158D09ADFD0, 8 bytes long.
 Data: < &#215; &#208;X   > 10 D7 99 D0 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000158D09A0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000158D09A2610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000158D09B62E0, 16 bytes long.
 Data: <&#184;g&#155;&#208;X           > B8 67 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000158D09B55C0, 16 bytes long.
 Data: < g&#155;&#208;X           > 90 67 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000158D09B1300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000158D09B57F0, 16 bytes long.
 Data: <hg&#155;&#208;X           > 68 67 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000158D09B54D0, 16 bytes long.
 Data: <@g&#155;&#208;X           > 40 67 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000158D09B5C00, 16 bytes long.
 Data: < g&#155;&#208;X           > 18 67 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000158D09B5F20, 16 bytes long.
 Data: <&#240;f&#155;&#208;X           > F0 66 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000158D09B4C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000158D09B5E80, 16 bytes long.
 Data: <H &#154;&#208;X           > 48 07 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000158D09B1120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000158D09B6240, 16 bytes long.
 Data: <  &#154;&#208;X           > 20 07 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000158D09B61F0, 16 bytes long.
 Data: <&#248; &#154;&#208;X           > F8 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000158D09B5570, 16 bytes long.
 Data: <&#208; &#154;&#208;X           > D0 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000158D09B5E30, 16 bytes long.
 Data: <&#168; &#154;&#208;X           > A8 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000158D09B5BB0, 16 bytes long.
 Data: <  &#154;&#208;X           > 80 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000158D09B5890, 16 bytes long.
 Data: <X &#154;&#208;X           > 58 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000158D09B0FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000158D09B5B60, 16 bytes long.
 Data: <0 &#154;&#208;X           > 30 06 9A D0 58 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000158D09A0630, 320 bytes long.
 Data: <`[&#155;&#208;X   &#160; &#155;&#208;X   > 60 5B 9B D0 58 01 00 00 A0 0F 9B D0 58 01 00 00 
{274} normal block at 0x00000158D09B6100, 16 bytes long.
 Data: <&#208;f&#155;&#208;X           > D0 66 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000158D09B60B0, 16 bytes long.
 Data: <&#168;f&#155;&#208;X           > A8 66 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000158D09B12A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000158D09B5ED0, 16 bytes long.
 Data: < f&#155;&#208;X           > 80 66 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000158D09B0E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000158D09B5FC0, 16 bytes long.
 Data: <&#200;e&#155;&#208;X           > C8 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000158D09B5AC0, 16 bytes long.
 Data: <&#160;e&#155;&#208;X           > A0 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000158D09B61A0, 16 bytes long.
 Data: <xe&#155;&#208;X           > 78 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000158D09B6010, 16 bytes long.
 Data: <Pe&#155;&#208;X           > 50 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000158D09B5840, 16 bytes long.
 Data: <(e&#155;&#208;X           > 28 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000158D09B5DE0, 16 bytes long.
 Data: < e&#155;&#208;X           > 00 65 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000158D09B5B10, 16 bytes long.
 Data: <0I&#155;&#208;X           > 30 49 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000158D09B4930, 40 bytes long.
 Data: < [&#155;&#208;X   pt &#210;X   > 10 5B 9B D0 58 01 00 00 70 74 7F D2 58 01 00 00 
{260} normal block at 0x00000158D09B5A70, 16 bytes long.
 Data: <&#224;d&#155;&#208;X           > E0 64 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000158D09B6060, 16 bytes long.
 Data: <&#184;d&#155;&#208;X           > B8 64 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000158D09B0F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000158D09B5520, 16 bytes long.
 Data: < d&#155;&#208;X           > 90 64 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000158D09B6490, 992 bytes long.
 Data: < U&#155;&#208;X   @ &#155;&#208;X   > 20 55 9B D0 58 01 00 00 40 0F 9B D0 58 01 00 00 
{92} normal block at 0x00000158D09B1540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000158D09ADA30, 16 bytes long.
 Data: <&#160; &#155;&#208;X           > A0 08 9B D0 58 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000158D09B08A0, 40 bytes long.
 Data: <0&#218;&#154;&#208;X   @ &#155;&#208;X   > 30 DA 9A D0 58 01 00 00 40 15 9B D0 58 01 00 00 
{69} normal block at 0x00000158D09AD0D0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000158D09AD8F0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000158D09ADDA0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000158D09AD350, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000158D09AD8A0, 16 bytes long.
 Data: <P   &#246;           > 50 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000158D09AD800, 16 bytes long.
 Data: <0   &#246;           > 30 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000158D09AE020, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000158D09AD5D0, 16 bytes long.
 Data: <    &#246;           > 10 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000158D09ADBC0, 16 bytes long.
 Data: <p   &#246;           > 70 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000158D09AD4E0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0D 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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