Task 38614836

Name p38_2_A05_A34_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND8174_0
Workunit 31567193
Created 17 Apr 2026, 13:44:54 UTC
Sent 17 Apr 2026, 13:53:30 UTC
Report deadline 22 Apr 2026, 13:53:30 UTC
Received 17 Apr 2026, 18:10:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 4 hours 7 min 58 sec
CPU time 4 hours 7 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.35 MB
Peak swap size 9.78 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:13:15 (29688): wrapper (7.9.26016): starting
09:13:15 (29688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
09:13:16 (29688): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:13:16 (29688): 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
13:14:49 (29688): C:/Windows/system32/cmd.exe exited; CPU time 14878.937500
13:14:49 (29688): 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: 261094607 bytes.
Dumping objects ->
{3835219} normal block at 0x0000021B57589DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000021B5758A4A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000021B5758A5F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000021B5758A900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000021B5758A430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000021B5923C4C0, 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) : {3835131} normal block at 0x0000021B57559FB0, 8 bytes long.
 Data: <  &#164;W    > 00 00 A4 57 1B 02 00 00 
{3833973} normal block at 0x0000021B5755A050, 8 bytes long.
 Data: <&#160;&#224;TW    > A0 E0 54 57 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000021B57551490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000021B57552460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000021B57566F00, 16 bytes long.
 Data: < zVW            > 18 7A 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021B57566D20, 16 bytes long.
 Data: <&#240;yVW            > F0 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021B57560A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000021B57567130, 16 bytes long.
 Data: <&#200;yVW            > C8 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021B57566EB0, 16 bytes long.
 Data: <&#160;yVW            > A0 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021B57566E60, 16 bytes long.
 Data: <xyVW            > 78 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021B57567310, 16 bytes long.
 Data: <PyVW            > 50 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B57562BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000021B57566870, 16 bytes long.
 Data: <&#184; UW            > B8 07 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B57560F10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000021B57566DC0, 16 bytes long.
 Data: <  UW            > 90 07 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B57566820, 16 bytes long.
 Data: <h UW            > 68 07 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B575672C0, 16 bytes long.
 Data: <@ UW            > 40 07 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B57566E10, 16 bytes long.
 Data: <  UW            > 18 07 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B57566A00, 16 bytes long.
 Data: <&#240; UW            > F0 06 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B575669B0, 16 bytes long.
 Data: <&#200; UW            > C8 06 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B57560EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000021B57566C80, 16 bytes long.
 Data: <&#160; UW            > A0 06 55 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B575506A0, 320 bytes long.
 Data: < lVW    &#176; VW    > 80 6C 56 57 1B 02 00 00 B0 0E 56 57 1B 02 00 00 
{282} normal block at 0x0000021B57566D70, 16 bytes long.
 Data: <0yVW            > 30 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B57566FF0, 16 bytes long.
 Data: < yVW            > 08 79 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B575607F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000021B57567270, 16 bytes long.
 Data: <&#224;xVW            > E0 78 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B575601F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000021B575675E0, 16 bytes long.
 Data: <(xVW            > 28 78 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B575667D0, 16 bytes long.
 Data: < xVW            > 00 78 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B57566780, 16 bytes long.
 Data: <&#216;wVW            > D8 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B57566730, 16 bytes long.
 Data: <&#176;wVW            > B0 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B57566FA0, 16 bytes long.
 Data: < wVW            > 88 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B57567360, 16 bytes long.
 Data: <`wVW            > 60 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B57566F50, 16 bytes long.
 Data: <P1VW            > 50 31 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B57563150, 40 bytes long.
 Data: <PoVW    &#192;&#196;#Y    > 50 6F 56 57 1B 02 00 00 C0 C4 23 59 1B 02 00 00 
{268} normal block at 0x0000021B57566B90, 16 bytes long.
 Data: <@wVW            > 40 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B575671D0, 16 bytes long.
 Data: < wVW            > 18 77 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B57560E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000021B57567220, 16 bytes long.
 Data: <&#240;vVW            > F0 76 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B575676F0, 992 bytes long.
 Data: < rVW    P VW    > 20 72 56 57 1B 02 00 00 50 0E 56 57 1B 02 00 00 
{100} normal block at 0x0000021B57561030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000021B5755A5F0, 16 bytes long.
 Data: <`-VW            > 60 2D 56 57 1B 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000021B57562D60, 40 bytes long.
 Data: <&#240;&#165;UW    0 VW    > F0 A5 55 57 1B 02 00 00 30 10 56 57 1B 02 00 00 
{77} normal block at 0x0000021B5755A640, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000021B5755A5A0, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021B5755A8C0, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021B57559E20, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021B5755ABE0, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021B57559D80, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021B57559D30, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021B57559CE0, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021B5755A550, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B5755A910, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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