Task 38642833

Name p38_3_A27_A25_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND3251_0
Workunit 31589474
Created 7 May 2026, 3:57:51 UTC
Sent 7 May 2026, 3:57:58 UTC
Report deadline 12 May 2026, 3:57:58 UTC
Received 7 May 2026, 14:26:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 9 hours 45 min
CPU time 9 hours 45 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,429.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.47 MB
Peak swap size 6.92 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:00:11 (38940): wrapper (7.9.26016): starting
00:00:11 (38940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
00:00:32 (38940): Library/usr/bin/tar.exe exited; CPU time 0.156250
00:00:32 (38940): 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 'D:\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 'D:\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
10:25:32 (38940): C:/Windows/system32/cmd.exe exited; CPU time 35100.546875
10:25:32 (38940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 865277573 bytes.
Dumping objects ->
{3835300} normal block at 0x0000017475115B30, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000017473366A80, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000017473366690, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x0000017473366A10, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000017473366930, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x0000017475086E50, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000017473351230, 238 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) : {3835211} normal block at 0x000001747335F0A0, 8 bytes long.
 Data: <  rst   > 00 00 72 73 74 01 00 00 
{3834591} normal block at 0x00000174733664A0, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001747335F000, 8 bytes long.
 Data: < &#230;4st   > 10 E6 34 73 74 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000017473351B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017473352CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000017473367A00, 16 bytes long.
 Data: < &#133;6st           > 18 85 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017473367AF0, 16 bytes long.
 Data: <&#240;&#132;6st           > F0 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017473360F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000174733674B0, 16 bytes long.
 Data: <&#200;&#132;6st           > C8 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000174733680E0, 16 bytes long.
 Data: <&#160;&#132;6st           > A0 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017473367F50, 16 bytes long.
 Data: <x&#132;6st           > 78 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017473367C30, 16 bytes long.
 Data: <P&#132;6st           > 50 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017473366700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000017473367410, 16 bytes long.
 Data: <h 5st           > 68 01 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017473360ED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000017473367F00, 16 bytes long.
 Data: <@ 5st           > 40 01 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000174733673C0, 16 bytes long.
 Data: <  5st           > 18 01 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017473368090, 16 bytes long.
 Data: <&#240; 5st           > F0 00 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017473367D70, 16 bytes long.
 Data: <&#200; 5st           > C8 00 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017473367E60, 16 bytes long.
 Data: <&#160; 5st           > A0 00 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017473367E10, 16 bytes long.
 Data: <x 5st           > 78 00 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017473360E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000017473367730, 16 bytes long.
 Data: <P 5st           > 50 00 35 73 74 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017473350050, 320 bytes long.
 Data: <0w6st     6st   > 30 77 36 73 74 01 00 00 10 0E 36 73 74 01 00 00 
{280} normal block at 0x0000017473367DC0, 16 bytes long.
 Data: <0&#132;6st           > 30 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017473367AA0, 16 bytes long.
 Data: < &#132;6st           > 08 84 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017473361230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000017473367D20, 16 bytes long.
 Data: <&#224;&#131;6st           > E0 83 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017473360DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000017473367870, 16 bytes long.
 Data: <(&#131;6st           > 28 83 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017473367820, 16 bytes long.
 Data: < &#131;6st           > 00 83 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017473367500, 16 bytes long.
 Data: <&#216;&#130;6st           > D8 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017473367CD0, 16 bytes long.
 Data: <&#176;&#130;6st           > B0 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000174733679B0, 16 bytes long.
 Data: < &#130;6st           > 88 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017473368180, 16 bytes long.
 Data: <`&#130;6st           > 60 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017473367960, 16 bytes long.
 Data: <&#240;j6st           > F0 6A 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017473366AF0, 40 bytes long.
 Data: <`y6st   Pn ut   > 60 79 36 73 74 01 00 00 50 6E 08 75 74 01 00 00 
{266} normal block at 0x0000017473367640, 16 bytes long.
 Data: <@&#130;6st           > 40 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017473367550, 16 bytes long.
 Data: < &#130;6st           > 18 82 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017473360930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000017473367EB0, 16 bytes long.
 Data: <&#240; 6st           > F0 81 36 73 74 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000174733681F0, 992 bytes long.
 Data: <&#176;~6st   0	6st   > B0 7E 36 73 74 01 00 00 30 09 36 73 74 01 00 00 
{98} normal block at 0x0000017473361590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001747335F0F0, 16 bytes long.
 Data: < &#243;4st           > 90 F3 34 73 74 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001747334F390, 40 bytes long.
 Data: <&#240;&#240;5st     6st   > F0 F0 35 73 74 01 00 00 90 15 36 73 74 01 00 00 
{75} normal block at 0x000001747335E740, 16 bytes long.
 Data: < &#234;&#219;&#155;&#246;           > 80 EA DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001747335E4C0, 16 bytes long.
 Data: <@&#233;&#219;&#155;&#246;           > 40 E9 DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001747335F230, 16 bytes long.
 Data: <&#248;W&#216;&#155;&#246;           > F8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001747335EC90, 16 bytes long.
 Data: <&#216;W&#216;&#155;&#246;           > D8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001747335EAB0, 16 bytes long.
 Data: <P &#216;&#155;&#246;           > 50 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001747335EE20, 16 bytes long.
 Data: <0 &#216;&#155;&#246;           > 30 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001747335E5B0, 16 bytes long.
 Data: <&#224; &#216;&#155;&#246;           > E0 02 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001747335EFB0, 16 bytes long.
 Data: <  &#216;&#155;&#246;           > 10 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001747335E970, 16 bytes long.
 Data: <p &#216;&#155;&#246;           > 70 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001747335E790, 16 bytes long.
 Data: < &#192;&#214;&#155;&#246;           > 18 C0 D6 9B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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