Task 38616617

Name MCL1_A33_A29_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND1755_1
Workunit 31568430
Created 17 Apr 2026, 21:43:17 UTC
Sent 17 Apr 2026, 21:43:25 UTC
Report deadline 22 Apr 2026, 21:43:25 UTC
Received 18 Apr 2026, 0:42:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 2 hours 54 min 52 sec
CPU time 2 hours 54 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.49 MB
Peak swap size 9.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
23:50:58 (23632): wrapper (7.9.26016): starting
23:50:58 (23632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
23:50:59 (23632): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:50:59 (23632): 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
02:41:28 (23632): C:/Windows/system32/cmd.exe exited; CPU time 10492.750000
02:41:28 (23632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 171321675 bytes.
Dumping objects ->
{3835469} normal block at 0x0000023E2888AFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x0000023E2888AF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000023E288654F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835436} normal block at 0x0000023E28865480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835425} normal block at 0x0000023E28865250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835394} normal block at 0x0000023E2A5BB500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835383} normal block at 0x0000023E288BB5E0, 141 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) : {3835380} normal block at 0x0000023E2885DE60, 8 bytes long.
 Data: <  &#221;(>   > 00 00 DD 28 3E 02 00 00 
{3834651} normal block at 0x0000023E288BBD30, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023E2885DE10, 8 bytes long.
 Data: < &#217;&#132;(>   > 20 D9 84 28 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023E28850D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E28851BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023E28866A00, 16 bytes long.
 Data: <8n&#134;(>           > 38 6E 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E28866500, 16 bytes long.
 Data: < n&#134;(>           > 10 6E 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E28861490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023E28865E20, 16 bytes long.
 Data: <&#232;m&#134;(>           > E8 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E28865D80, 16 bytes long.
 Data: <&#192;m&#134;(>           > C0 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E288662D0, 16 bytes long.
 Data: < m&#134;(>           > 98 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E28866320, 16 bytes long.
 Data: <pm&#134;(>           > 70 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E28865020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023E28866230, 16 bytes long.
 Data: <H &#133;(>           > 48 00 85 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E28861430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023E288664B0, 16 bytes long.
 Data: <  &#133;(>           > 20 00 85 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E28866460, 16 bytes long.
 Data: <&#248;&#255;&#132;(>           > F8 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E28865EC0, 16 bytes long.
 Data: <&#208;&#255;&#132;(>           > D0 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E28865BA0, 16 bytes long.
 Data: <&#168;&#255;&#132;(>           > A8 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E28866960, 16 bytes long.
 Data: < &#255;&#132;(>           > 80 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E28866870, 16 bytes long.
 Data: <X&#255;&#132;(>           > 58 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E28861D90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023E288661E0, 16 bytes long.
 Data: <0&#255;&#132;(>           > 30 FF 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E2884FF30, 320 bytes long.
 Data: <&#224;a&#134;(>     &#134;(>   > E0 61 86 28 3E 02 00 00 90 1D 86 28 3E 02 00 00 
{273} normal block at 0x0000023E28866190, 16 bytes long.
 Data: <Pm&#134;(>           > 50 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E28866140, 16 bytes long.
 Data: <(m&#134;(>           > 28 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E28861310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023E28865FB0, 16 bytes long.
 Data: < m&#134;(>           > 00 6D 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E28861910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023E28866640, 16 bytes long.
 Data: <Hl&#134;(>           > 48 6C 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E28866820, 16 bytes long.
 Data: < l&#134;(>           > 20 6C 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E28866780, 16 bytes long.
 Data: <&#248;k&#134;(>           > F8 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E288660A0, 16 bytes long.
 Data: <&#208;k&#134;(>           > D0 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E28866730, 16 bytes long.
 Data: <&#168;k&#134;(>           > A8 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E28866410, 16 bytes long.
 Data: < k&#134;(>           > 80 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E28866280, 16 bytes long.
 Data: <@V&#134;(>           > 40 56 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E28865640, 40 bytes long.
 Data: < b&#134;(>    &#181;[*>   > 80 62 86 28 3E 02 00 00 00 B5 5B 2A 3E 02 00 00 
{259} normal block at 0x0000023E28866550, 16 bytes long.
 Data: <`k&#134;(>           > 60 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E288663C0, 16 bytes long.
 Data: <8k&#134;(>           > 38 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023E28861EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023E288666E0, 16 bytes long.
 Data: < k&#134;(>           > 10 6B 86 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023E28866B10, 992 bytes long.
 Data: <&#224;f&#134;(>   &#176; &#134;(>   > E0 66 86 28 3E 02 00 00 B0 1E 86 28 3E 02 00 00 
{91} normal block at 0x0000023E28861DF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023E2885DFF0, 16 bytes long.
 Data: <&#160;&#230;&#132;(>           > A0 E6 84 28 3E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023E2884E6A0, 40 bytes long.
 Data: <&#240;&#223;&#133;(>   &#240; &#134;(>   > F0 DF 85 28 3E 02 00 00 F0 1D 86 28 3E 02 00 00 
{68} normal block at 0x0000023E2885E180, 16 bytes long.
 Data: < &#234;]j&#246;           > 80 EA 5D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E2885DAF0, 16 bytes long.
 Data: <@&#233;]j&#246;           > 40 E9 5D 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E2885DDC0, 16 bytes long.
 Data: <&#248;WZj&#246;           > F8 57 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E2885DD70, 16 bytes long.
 Data: <&#216;WZj&#246;           > D8 57 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E2885D910, 16 bytes long.
 Data: <P Zj&#246;           > 50 04 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E2885DFA0, 16 bytes long.
 Data: <0 Zj&#246;           > 30 04 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E2885DC80, 16 bytes long.
 Data: <&#224; Zj&#246;           > E0 02 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E2885DAA0, 16 bytes long.
 Data: <  Zj&#246;           > 10 04 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E2885D690, 16 bytes long.
 Data: <p Zj&#246;           > 70 04 5A 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023E2885D5F0, 16 bytes long.
 Data: < &#192;Xj&#246;           > 18 C0 58 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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