Task 38624267

Name p38_2_A25_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND2544_1
Workunit 31567820
Created 22 Apr 2026, 17:23:32 UTC
Sent 22 Apr 2026, 17:23:36 UTC
Report deadline 27 Apr 2026, 17:23:36 UTC
Received 22 Apr 2026, 22:28:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 36 min 20 sec
CPU time 3 hours 36 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.62 MB
Peak swap size 6.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:56:48 (31984): wrapper (7.9.26016): starting
20:56:48 (31984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
20:56:49 (31984): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:56:49 (31984): 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\6\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\6\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
00:28:14 (31984): C:/Windows/system32/cmd.exe exited; CPU time 12980.093750
00:28:14 (31984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 228308323 bytes.
Dumping objects ->
{3835260} normal block at 0x0000022790F47970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000022790F47C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000022790F474A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x0000022790F473C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000022790F47660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000022792B63A50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000022790F7CD30, 141 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) : {3835171} normal block at 0x0000022790F17C90, 8 bytes long.
 Data: <  &#236; '   > 00 00 EC 90 27 02 00 00 
{3834557} normal block at 0x0000022790F7C780, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022790F18140, 8 bytes long.
 Data: <p&&#188;&#146;'   > 70 26 BC 92 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022790F22E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022790F0C670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022790F24AE0, 16 bytes long.
 Data: <&#168;P&#242; '           > A8 50 F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022790F24810, 16 bytes long.
 Data: < P&#242; '           > 80 50 F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022790F1D3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022790F247C0, 16 bytes long.
 Data: <XP&#242; '           > 58 50 F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022790F24590, 16 bytes long.
 Data: <0P&#242; '           > 30 50 F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022790F24180, 16 bytes long.
 Data: < P&#242; '           > 08 50 F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022790F24130, 16 bytes long.
 Data: <&#224;O&#242; '           > E0 4F F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022790F1E880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022790F24A90, 16 bytes long.
 Data: <Ha&#240; '           > 48 61 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022790F1CBB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022790F244A0, 16 bytes long.
 Data: < a&#240; '           > 20 61 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022790F24360, 16 bytes long.
 Data: <&#248;`&#240; '           > F8 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022790F24C70, 16 bytes long.
 Data: <&#208;`&#240; '           > D0 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022790F23FF0, 16 bytes long.
 Data: <&#168;`&#240; '           > A8 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022790F23FA0, 16 bytes long.
 Data: < `&#240; '           > 80 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022790F24A40, 16 bytes long.
 Data: <X`&#240; '           > 58 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022790F1D270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022790F23F50, 16 bytes long.
 Data: <0`&#240; '           > 30 60 F0 90 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022790F06030, 320 bytes long.
 Data: <P?&#242; '   p&#210;&#241; '   > 50 3F F2 90 27 02 00 00 70 D2 F1 90 27 02 00 00 
{274} normal block at 0x0000022790F24C20, 16 bytes long.
 Data: <&#192;O&#242; '           > C0 4F F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022790F23F00, 16 bytes long.
 Data: < O&#242; '           > 98 4F F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022790F1C9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022790F24BD0, 16 bytes long.
 Data: <pO&#242; '           > 70 4F F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022790F1CAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022790F24770, 16 bytes long.
 Data: <&#184;N&#242; '           > B8 4E F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022790F249A0, 16 bytes long.
 Data: < N&#242; '           > 90 4E F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022790F242C0, 16 bytes long.
 Data: <hN&#242; '           > 68 4E F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022790F24900, 16 bytes long.
 Data: <@N&#242; '           > 40 4E F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022790F246D0, 16 bytes long.
 Data: < N&#242; '           > 18 4E F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022790F24540, 16 bytes long.
 Data: <&#240;M&#242; '           > F0 4D F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022790F24680, 16 bytes long.
 Data: <`&#233;&#241; '           > 60 E9 F1 90 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022790F1E960, 40 bytes long.
 Data: < F&#242; '   P:&#182;&#146;'   > 80 46 F2 90 27 02 00 00 50 3A B6 92 27 02 00 00 
{260} normal block at 0x0000022790F24860, 16 bytes long.
 Data: <&#208;M&#242; '           > D0 4D F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022790F24450, 16 bytes long.
 Data: <&#168;M&#242; '           > A8 4D F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022790F1CB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022790F24720, 16 bytes long.
 Data: < M&#242; '           > 80 4D F2 90 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022790F24D80, 992 bytes long.
 Data: < G&#242; '   P&#203;&#241; '   > 20 47 F2 90 27 02 00 00 50 CB F1 90 27 02 00 00 
{92} normal block at 0x0000022790F1C970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022790F18870, 16 bytes long.
 Data: <&#192;&#237;&#241; '           > C0 ED F1 90 27 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022790F1EDC0, 40 bytes long.
 Data: <p &#241; '   p&#201;&#241; '   > 70 88 F1 90 27 02 00 00 70 C9 F1 90 27 02 00 00 
{69} normal block at 0x0000022790F17FB0, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022790F17BA0, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022790F17C40, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022790F17E70, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022790F179C0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022790F18730, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022790F186E0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022790F17EC0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022790F188C0, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022790F18690, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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