Task 38603610

Name MCL1_A09_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND4594_0
Workunit 31557853
Created 10 Apr 2026, 22:40:49 UTC
Sent 10 Apr 2026, 22:40:53 UTC
Report deadline 15 Apr 2026, 22:40:53 UTC
Received 11 Apr 2026, 0:28:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 46 min 52 sec
CPU time 1 hours 44 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.64 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:41:31 (15392): wrapper (7.9.26016): starting
00:41:31 (15392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
00:41:32 (15392): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:32 (15392): 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
02:27:55 (15392): C:/Windows/system32/cmd.exe exited; CPU time 6275.406250
02:27:55 (15392): 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: 99209549 bytes.
Dumping objects ->
{3835236} normal block at 0x000001CEE0F2F830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001CEE0F2F1A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001CEE0F2EF70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001CEDF257420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001CEDF2573B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001CEE0F785B0, 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) : {3835148} normal block at 0x000001CEDF24F580, 8 bytes long.
 Data: <   &#223;&#206;   > 00 00 1E DF CE 01 00 00 
{3833961} normal block at 0x000001CEDF24F7B0, 8 bytes long.
 Data: < m&#253;&#224;&#206;   > 20 6D FD E0 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CEDF242A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CEDF243940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CEDF257B90, 16 bytes long.
 Data: <  %&#223;&#206;           > 88 88 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CEDF257AF0, 16 bytes long.
 Data: <` %&#223;&#206;           > 60 88 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEDF251AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CEDF257910, 16 bytes long.
 Data: <8 %&#223;&#206;           > 38 88 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CEDF2584A0, 16 bytes long.
 Data: <  %&#223;&#206;           > 10 88 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEDF258360, 16 bytes long.
 Data: <&#232;&#135;%&#223;&#206;           > E8 87 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEDF257E60, 16 bytes long.
 Data: <&#192;&#135;%&#223;&#206;           > C0 87 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEDF257490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CEDF257FA0, 16 bytes long.
 Data: <H&$&#223;&#206;           > 48 26 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEDF251610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CEDF258450, 16 bytes long.
 Data: < &$&#223;&#206;           > 20 26 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CEDF258310, 16 bytes long.
 Data: <&#248;%$&#223;&#206;           > F8 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEDF258270, 16 bytes long.
 Data: <&#208;%$&#223;&#206;           > D0 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEDF257D20, 16 bytes long.
 Data: <&#168;%$&#223;&#206;           > A8 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEDF258220, 16 bytes long.
 Data: < %$&#223;&#206;           > 80 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEDF2575A0, 16 bytes long.
 Data: <X%$&#223;&#206;           > 58 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEDF2513D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CEDF258400, 16 bytes long.
 Data: <0%$&#223;&#206;           > 30 25 24 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CEDF242530, 320 bytes long.
 Data: < &#132;%&#223;&#206;   &#208; %&#223;&#206;   > 00 84 25 DF CE 01 00 00 D0 13 25 DF CE 01 00 00 
{276} normal block at 0x000001CEDF2581D0, 16 bytes long.
 Data: <&#160;&#135;%&#223;&#206;           > A0 87 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CEDF257640, 16 bytes long.
 Data: <x&#135;%&#223;&#206;           > 78 87 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEDF251370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CEDF258130, 16 bytes long.
 Data: <P&#135;%&#223;&#206;           > 50 87 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CEDF251F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CEDF258090, 16 bytes long.
 Data: < &#134;%&#223;&#206;           > 98 86 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CEDF257CD0, 16 bytes long.
 Data: <p&#134;%&#223;&#206;           > 70 86 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEDF257870, 16 bytes long.
 Data: <H&#134;%&#223;&#206;           > 48 86 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CEDF257780, 16 bytes long.
 Data: < &#134;%&#223;&#206;           > 20 86 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEDF2582C0, 16 bytes long.
 Data: <&#248;&#133;%&#223;&#206;           > F8 85 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEDF258180, 16 bytes long.
 Data: <&#208;&#133;%&#223;&#206;           > D0 85 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CEDF257FF0, 16 bytes long.
 Data: < q%&#223;&#206;           > 80 71 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEDF257180, 40 bytes long.
 Data: <&#240; %&#223;&#206;   &#176;&#133;&#247;&#224;&#206;   > F0 7F 25 DF CE 01 00 00 B0 85 F7 E0 CE 01 00 00 
{262} normal block at 0x000001CEDF2580E0, 16 bytes long.
 Data: <&#176;&#133;%&#223;&#206;           > B0 85 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CEDF257C80, 16 bytes long.
 Data: < &#133;%&#223;&#206;           > 88 85 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEDF251BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CEDF258040, 16 bytes long.
 Data: <`&#133;%&#223;&#206;           > 60 85 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CEDF258560, 992 bytes long.
 Data: <@ %&#223;&#206;   &#176; %&#223;&#206;   > 40 80 25 DF CE 01 00 00 B0 1B 25 DF CE 01 00 00 
{94} normal block at 0x000001CEDF251970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CEDF24F210, 16 bytes long.
 Data: <&#224;n%&#223;&#206;           > E0 6E 25 DF CE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CEDF256EE0, 40 bytes long.
 Data: < &#242;$&#223;&#206;   p %&#223;&#206;   > 10 F2 24 DF CE 01 00 00 70 19 25 DF CE 01 00 00 
{71} normal block at 0x000001CEDF24F6C0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CEDF24FDF0, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CEDF24FD00, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CEDF24FC10, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEDF24FCB0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEDF24FE40, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEDF24F490, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEDF24F9E0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEDF24F990, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEDF24F1C0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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