Task 38600578

Name MCL1_A14_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3515_0
Workunit 31555270
Created 9 Apr 2026, 4:50:56 UTC
Sent 9 Apr 2026, 4:51:11 UTC
Report deadline 14 Apr 2026, 4:51:11 UTC
Received 9 Apr 2026, 12:41:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 14 min 41 sec
CPU time 3 hours 34 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.96 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:16:10 (2276): wrapper (7.9.26016): starting
03:16:10 (2276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
03:16:11 (2276): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:16:11 (2276): 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\1\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\1\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
07:30:11 (2276): C:/Windows/system32/cmd.exe exited; CPU time 12846.109375
07:30:11 (2276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 191088377 bytes.
Dumping objects ->
{3835564} normal block at 0x000001FF40F51CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001FF40F51930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001FF40F51EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001FF40F51D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001FF40F51A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001FF410436C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001FF410D3D40, 235 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) : {3835475} normal block at 0x000001FF3F2ADA20, 8 bytes long.
 Data: <  i?&#255;   > 00 00 69 3F FF 01 00 00 
{3834699} normal block at 0x000001FF410D3C10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001FF3F2AD160, 8 bytes long.
 Data: < 7 A&#255;   > 90 37 0D 41 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FF3F2A0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF3F2A2470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001FF3F2B4C30, 16 bytes long.
 Data: <&#216;\+?&#255;           > D8 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF3F2B5270, 16 bytes long.
 Data: <&#176;\+?&#255;           > B0 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF3F2B0C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001FF3F2B4B40, 16 bytes long.
 Data: < \+?&#255;           > 88 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF3F2B4AF0, 16 bytes long.
 Data: <`\+?&#255;           > 60 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF3F2B51D0, 16 bytes long.
 Data: <8\+?&#255;           > 38 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF3F2B4780, 16 bytes long.
 Data: < \+?&#255;           > 10 5C 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF3F29C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001FF3F2B4DC0, 16 bytes long.
 Data: <  +?&#255;           > 98 01 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF3F2B0670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001FF3F2B4A50, 16 bytes long.
 Data: <p +?&#255;           > 70 01 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF3F2B5180, 16 bytes long.
 Data: <H +?&#255;           > 48 01 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF3F2B4820, 16 bytes long.
 Data: <  +?&#255;           > 20 01 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF3F2B4690, 16 bytes long.
 Data: <&#248; +?&#255;           > F8 00 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF3F2B5130, 16 bytes long.
 Data: <&#208; +?&#255;           > D0 00 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF3F2B4A00, 16 bytes long.
 Data: <&#168; +?&#255;           > A8 00 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF3F2B0B50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001FF3F2B4FF0, 16 bytes long.
 Data: <  +?&#255;           > 80 00 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF3F2B0080, 320 bytes long.
 Data: <&#240;O+?&#255;   P +?&#255;   > F0 4F 2B 3F FF 01 00 00 50 0B 2B 3F FF 01 00 00 
{271} normal block at 0x000001FF3F2B50E0, 16 bytes long.
 Data: <&#240;[+?&#255;           > F0 5B 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF3F2B4F00, 16 bytes long.
 Data: <&#200;[+?&#255;           > C8 5B 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF3F2B0610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001FF3F2B5090, 16 bytes long.
 Data: <&#160;[+?&#255;           > A0 5B 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF3F2B1150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001FF3F2B4640, 16 bytes long.
 Data: <&#232;Z+?&#255;           > E8 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF3F2B4D20, 16 bytes long.
 Data: <&#192;Z+?&#255;           > C0 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF3F2B45F0, 16 bytes long.
 Data: < Z+?&#255;           > 98 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF3F2B47D0, 16 bytes long.
 Data: <pZ+?&#255;           > 70 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF3F2B4F50, 16 bytes long.
 Data: <HZ+?&#255;           > 48 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF3F2B4FA0, 16 bytes long.
 Data: < Z+?&#255;           > 20 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF3F2B4BE0, 16 bytes long.
 Data: <p&#224;)?&#255;           > 70 E0 29 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF3F29E070, 40 bytes long.
 Data: <&#224;K+?&#255;   &#192;6 A&#255;   > E0 4B 2B 3F FF 01 00 00 C0 36 04 41 FF 01 00 00 
{257} normal block at 0x000001FF3F2B4730, 16 bytes long.
 Data: < Z+?&#255;           > 00 5A 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FF3F2B5450, 16 bytes long.
 Data: <&#216;Y+?&#255;           > D8 59 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FF3F2B0790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001FF3F2B5040, 16 bytes long.
 Data: <&#176;Y+?&#255;           > B0 59 2B 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FF3F2B59B0, 992 bytes long.
 Data: <@P+?&#255;     +?&#255;   > 40 50 2B 3F FF 01 00 00 90 07 2B 3F FF 01 00 00 
{89} normal block at 0x000001FF3F2B0850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001FF3F2AD8E0, 16 bytes long.
 Data: <&#208;&#173;)?&#255;           > D0 AD 29 3F FF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001FF3F29ADD0, 40 bytes long.
 Data: <&#224;&#216;*?&#255;   P +?&#255;   > E0 D8 2A 3F FF 01 00 00 50 08 2B 3F FF 01 00 00 
{66} normal block at 0x000001FF3F2AD110, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF3F2AD0C0, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF3F2AD840, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF3F2AD2A0, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF3F2AD020, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF3F2ADCA0, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF3F2AD340, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FF3F2AD5C0, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FF3F2ACF30, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FF3F2AD9D0, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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