Task 38617307

Name p38_2_A15_A03_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND8230_0
Workunit 31569001
Created 18 Apr 2026, 3:17:14 UTC
Sent 18 Apr 2026, 3:17:17 UTC
Report deadline 23 Apr 2026, 3:17:17 UTC
Received 19 Apr 2026, 1:17:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630189
Run time 3 hours 21 min 6 sec
CPU time 2 hours 57 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 106,066.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.35 MB
Peak swap size 13.30 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:56:26 (56832): wrapper (7.9.26016): starting
15:56:26 (56832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
15:56:27 (56832): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:56:27 (56832): 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
19:16:33 (56832): C:/Windows/system32/cmd.exe exited; CPU time 10641.531250
19:16:33 (56832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 354172415 bytes.
Dumping objects ->
{3835311} normal block at 0x0000017CFF92C810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000017CFF92C9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000017CFF92C960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000017CFF92C500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000017CFF92CF10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000017C819B4050, 64 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 0x0000017CFF95F0F0, 140 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) : {3835222} normal block at 0x0000017CFF8FDE00, 8 bytes long.
 Data: <  g |   > 00 00 67 81 7C 01 00 00 
{3834596} normal block at 0x0000017CFF95EB40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x0000017CFF8FDEF0, 8 bytes long.
 Data: <&#224;&#225;&#142;&#255;|   > E0 E1 8E FF 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000017CFF8F14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000017CFF8F22E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x0000017CFF907220, 16 bytes long.
 Data: < w &#255;|           > 98 77 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000017CFF906BE0, 16 bytes long.
 Data: <pw &#255;|           > 70 77 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000017CFF9007B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x0000017CFF9071D0, 16 bytes long.
 Data: <Hw &#255;|           > 48 77 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000017CFF907400, 16 bytes long.
 Data: < w &#255;|           > 20 77 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017CFF906B90, 16 bytes long.
 Data: <&#248;v &#255;|           > F8 76 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017CFF906640, 16 bytes long.
 Data: <&#208;v &#255;|           > D0 76 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017CFF904BE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x0000017CFF906AA0, 16 bytes long.
 Data: <   &#255;|           > 08 08 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017CFF900B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x0000017CFF9073B0, 16 bytes long.
 Data: <&#224;  &#255;|           > E0 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017CFF906730, 16 bytes long.
 Data: <&#184;  &#255;|           > B8 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017CFF906B40, 16 bytes long.
 Data: <   &#255;|           > 90 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017CFF906F50, 16 bytes long.
 Data: <h  &#255;|           > 68 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017CFF9065F0, 16 bytes long.
 Data: <@  &#255;|           > 40 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017CFF906AF0, 16 bytes long.
 Data: <   &#255;|           > 18 07 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017CFF9005D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x0000017CFF907360, 16 bytes long.
 Data: <&#240;  &#255;|           > F0 06 8F FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017CFF8F06F0, 320 bytes long.
 Data: <`s &#255;|   &#208;  &#255;|   > 60 73 90 FF 7C 01 00 00 D0 05 90 FF 7C 01 00 00 
{286} normal block at 0x0000017CFF906C30, 16 bytes long.
 Data: <&#176;v &#255;|           > B0 76 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017CFF906A50, 16 bytes long.
 Data: < v &#255;|           > 88 76 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017CFF900750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x0000017CFF9065A0, 16 bytes long.
 Data: <`v &#255;|           > 60 76 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017CFF9006F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x0000017CFF906500, 16 bytes long.
 Data: <&#168;u &#255;|           > A8 75 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017CFF9069B0, 16 bytes long.
 Data: < u &#255;|           > 80 75 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017CFF906FF0, 16 bytes long.
 Data: <Xu &#255;|           > 58 75 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017CFF906D20, 16 bytes long.
 Data: <0u &#255;|           > 30 75 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017CFF907180, 16 bytes long.
 Data: < u &#255;|           > 08 75 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017CFF907310, 16 bytes long.
 Data: <&#224;t &#255;|           > E0 74 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017CFF906D70, 16 bytes long.
 Data: <0M &#255;|           > 30 4D 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017CFF904D30, 40 bytes long.
 Data: <pm &#255;|   P@&#155; |   > 70 6D 90 FF 7C 01 00 00 50 40 9B 81 7C 01 00 00 
{272} normal block at 0x0000017CFF907090, 16 bytes long.
 Data: <&#192;t &#255;|           > C0 74 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017CFF906960, 16 bytes long.
 Data: < t &#255;|           > 98 74 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017CFF900D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x0000017CFF906F00, 16 bytes long.
 Data: <pt &#255;|           > 70 74 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017CFF907470, 992 bytes long.
 Data: < o &#255;|   P  &#255;|   > 00 6F 90 FF 7C 01 00 00 50 0D 90 FF 7C 01 00 00 
{104} normal block at 0x0000017CFF900CF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x0000017CFF8FE210, 16 bytes long.
 Data: <PL &#255;|           > 50 4C 90 FF 7C 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x0000017CFF904C50, 40 bytes long.
 Data: < &#226; &#255;|   &#240;  &#255;|   > 10 E2 8F FF 7C 01 00 00 F0 0C 90 FF 7C 01 00 00 
{81} normal block at 0x0000017CFF8FDDB0, 16 bytes long.
 Data: < &#234;&#146;&#178;&#246;           > 80 EA 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000017CFF8FE080, 16 bytes long.
 Data: <@&#233;&#146;&#178;&#246;           > 40 E9 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000017CFF8FE170, 16 bytes long.
 Data: <&#248;W &#178;&#246;           > F8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000017CFF8FEA80, 16 bytes long.
 Data: <&#216;W &#178;&#246;           > D8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000017CFF8FE300, 16 bytes long.
 Data: <P  &#178;&#246;           > 50 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000017CFF8FE440, 16 bytes long.
 Data: <0  &#178;&#246;           > 30 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017CFF8FE030, 16 bytes long.
 Data: <&#224;  &#178;&#246;           > E0 02 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017CFF8FE1C0, 16 bytes long.
 Data: <   &#178;&#246;           > 10 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017CFF8FE3F0, 16 bytes long.
 Data: <p  &#178;&#246;           > 70 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017CFF8FDD10, 16 bytes long.
 Data: < &#192; &#178;&#246;           > 18 C0 8D B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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