Task 38600181

Name BACE_A32_A11_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND7818_0
Workunit 31554947
Created 9 Apr 2026, 0:59:57 UTC
Sent 9 Apr 2026, 1:00:04 UTC
Report deadline 14 Apr 2026, 1:00:04 UTC
Received 9 Apr 2026, 17:36:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 3 hours 55 min 34 sec
CPU time 3 hours 55 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.61 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:50:51 (30632): wrapper (7.9.26016): starting
09:50:51 (30632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
09:50:52 (30632): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:50:52 (30632): 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
13:36:05 (30632): C:/Windows/system32/cmd.exe exited; CPU time 14134.234375
13:36:05 (30632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 272344720 bytes.
Dumping objects ->
{3835228} normal block at 0x00000276F76F6E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000276F76F6B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000276F76F6D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x00000276F76F68C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000276F76F6AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x00000276F9505AB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000276F951F430, 85 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) : {3835139} normal block at 0x00000276F76EB290, 8 bytes long.
 Data: <  &#191;&#247;v   > 00 00 BF F7 76 02 00 00 
{3834537} normal block at 0x00000276F951F070, 85 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 0x00000276F76EAC00, 8 bytes long.
 Data: < &#215;m&#247;v   > 00 D7 6D F7 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000276F76E13B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000276F76E1D00, 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 0x00000276F76F7270, 16 bytes long.
 Data: <&#216;&#130;o&#247;v           > D8 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000276F76F7C70, 16 bytes long.
 Data: <&#176;&#130;o&#247;v           > B0 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000276F76F1570, 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 0x00000276F76F70E0, 16 bytes long.
 Data: < &#130;o&#247;v           > 88 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000276F76F7630, 16 bytes long.
 Data: <`&#130;o&#247;v           > 60 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000276F76F7590, 16 bytes long.
 Data: <8&#130;o&#247;v           > 38 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000276F76F7770, 16 bytes long.
 Data: < &#130;o&#247;v           > 10 82 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000276F76F6BD0, 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 0x00000276F76F7680, 16 bytes long.
 Data: <X&#242;m&#247;v           > 58 F2 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000276F76F0C70, 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 0x00000276F76F7220, 16 bytes long.
 Data: <0&#242;m&#247;v           > 30 F2 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000276F76F7540, 16 bytes long.
 Data: < &#242;m&#247;v           > 08 F2 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000276F76F7360, 16 bytes long.
 Data: <&#224;&#241;m&#247;v           > E0 F1 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000276F76F71D0, 16 bytes long.
 Data: <&#184;&#241;m&#247;v           > B8 F1 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000276F76F7090, 16 bytes long.
 Data: < &#241;m&#247;v           > 90 F1 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000276F76F7BD0, 16 bytes long.
 Data: <h&#241;m&#247;v           > 68 F1 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000276F76F1390, 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 0x00000276F76F74F0, 16 bytes long.
 Data: <@&#241;m&#247;v           > 40 F1 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000276F76DF140, 320 bytes long.
 Data: <&#240;to&#247;v     o&#247;v   > F0 74 6F F7 76 02 00 00 90 13 6F F7 76 02 00 00 
{274} normal block at 0x00000276F76F7B80, 16 bytes long.
 Data: <&#240; o&#247;v           > F0 81 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000276F76F7310, 16 bytes long.
 Data: <&#200; o&#247;v           > C8 81 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000276F76F0BB0, 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 0x00000276F76F7AE0, 16 bytes long.
 Data: <&#160; o&#247;v           > A0 81 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000276F76F0A90, 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 0x00000276F76F7720, 16 bytes long.
 Data: <&#232; o&#247;v           > E8 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000276F76F7EA0, 16 bytes long.
 Data: <&#192; o&#247;v           > C0 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000276F76F7180, 16 bytes long.
 Data: <  o&#247;v           > 98 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000276F76F7F40, 16 bytes long.
 Data: <p o&#247;v           > 70 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000276F76F75E0, 16 bytes long.
 Data: <H o&#247;v           > 48 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000276F76F7C20, 16 bytes long.
 Data: <  o&#247;v           > 20 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000276F76F7A90, 16 bytes long.
 Data: <@lo&#247;v           > 40 6C 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000276F76F6C40, 40 bytes long.
 Data: < zo&#247;v   &#176;ZP&#249;v   > 90 7A 6F F7 76 02 00 00 B0 5A 50 F9 76 02 00 00 
{260} normal block at 0x00000276F76F73B0, 16 bytes long.
 Data: <  o&#247;v           > 00 80 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000276F76F79A0, 16 bytes long.
 Data: <&#216; o&#247;v           > D8 7F 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000276F76F1330, 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 0x00000276F76F7B30, 16 bytes long.
 Data: <&#176; o&#247;v           > B0 7F 6F F7 76 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000276F76F7FB0, 992 bytes long.
 Data: <0{o&#247;v   0 o&#247;v   > 30 7B 6F F7 76 02 00 00 30 13 6F F7 76 02 00 00 
{92} normal block at 0x00000276F76F0AF0, 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 0x00000276F76EA480, 16 bytes long.
 Data: <&#208;&#210;m&#247;v           > D0 D2 6D F7 76 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000276F76DD2D0, 40 bytes long.
 Data: < &#164;n&#247;v   &#240; o&#247;v   > 80 A4 6E F7 76 02 00 00 F0 0A 6F F7 76 02 00 00 
{69} normal block at 0x00000276F76EA8E0, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000276F76EA9D0, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000276F76EA430, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000276F76EAF70, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000276F76EAF20, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000276F76EB1F0, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000276F76EAB10, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000276F76EA7F0, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000276F76EAA70, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000276F76EA5C0, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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