Task 38608342

Name p38_A08_A20_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND8400_2
Workunit 31561457
Created 14 Apr 2026, 15:40:24 UTC
Sent 14 Apr 2026, 15:40:28 UTC
Report deadline 19 Apr 2026, 15:40:28 UTC
Received 15 Apr 2026, 4:35:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 7 hours 39 min 46 sec
CPU time 7 hours 39 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,846.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.63 MB
Peak swap size 13.03 GB
Peak disk usage 4.45 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:41:19 (8224): wrapper (7.9.26016): starting
17:41:19 (8224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
17:41:20 (8224): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:41:20 (8224): 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\31\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\31\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.
20:42:02 (19896): wrapper (7.9.26016): starting
20:42:02 (19896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\31\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x00000228030AB210, 8 bytes long.
 Data: <    (   > 00 00 08 03 28 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000002280309F000, 1080 bytes long.
 Data: <,J              > 2C 4A 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000228030B4890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:44:04 (12080): wrapper (7.9.26016): starting
23:44:04 (12080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\31\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x000001FB3A215750, 8 bytes long.
 Data: <   :    > 00 00 19 3A FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000001FB3BF2C920, 1080 bytes long.
 Data: < #              > F4 23 00 00 CD CD CD CD B4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FB3A2220D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:47:04 (10596): wrapper (7.9.26016): starting
04:47:04 (10596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\31\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:35:19 (10596): C:/Windows/system32/cmd.exe exited; CPU time 6624.578125
06:35:19 (10596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 82734093 bytes.
Dumping objects ->
{3850052} normal block at 0x00000276A0E20F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850041} normal block at 0x00000276A0E20FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850030} normal block at 0x00000276A0E213A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850019} normal block at 0x00000276A0E208B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850008} normal block at 0x00000276A0E20ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849977} normal block at 0x00000276A0ECBFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849966} normal block at 0x000002769F16EB70, 235 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) : {3849963} normal block at 0x000002769F165DA0, 8 bytes long.
 Data: <   &#159;v   > 00 00 14 9F 76 02 00 00 
{3849299} normal block at 0x000002769F16F030, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848638} normal block at 0x000002769F1659E0, 8 bytes long.
 Data: <&#208;&#142;&#240;&#160;v   > D0 8E F0 A0 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002769F171E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002769F155240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002769F172D80, 16 bytes long.
 Data: <x? &#159;v           > 78 3F 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002769F1736E0, 16 bytes long.
 Data: <P? &#159;v           > 50 3F 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002769F16C860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002769F1730F0, 16 bytes long.
 Data: <(? &#159;v           > 28 3F 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002769F172CE0, 16 bytes long.
 Data: < ? &#159;v           > 00 3F 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002769F173550, 16 bytes long.
 Data: <&#216;> &#159;v           > D8 3E 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002769F172D30, 16 bytes long.
 Data: <&#176;> &#159;v           > B0 3E 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002769F16A920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002769F173690, 16 bytes long.
 Data: <&#216;Q &#159;v           > D8 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002769F16BE40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002769F172C90, 16 bytes long.
 Data: <&#176;Q &#159;v           > B0 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002769F173BE0, 16 bytes long.
 Data: < Q &#159;v           > 88 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002769F1730A0, 16 bytes long.
 Data: <`Q &#159;v           > 60 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002769F173B90, 16 bytes long.
 Data: <8Q &#159;v           > 38 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002769F1734B0, 16 bytes long.
 Data: < Q &#159;v           > 10 51 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002769F173B40, 16 bytes long.
 Data: <&#232;P &#159;v           > E8 50 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002769F16C260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002769F1731E0, 16 bytes long.
 Data: <&#192;P &#159;v           > C0 50 15 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002769F1550C0, 320 bytes long.
 Data: <&#224;1 &#159;v   `&#194; &#159;v   > E0 31 17 9F 76 02 00 00 60 C2 16 9F 76 02 00 00 
{273} normal block at 0x000002769F173190, 16 bytes long.
 Data: < > &#159;v           > 90 3E 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002769F172FB0, 16 bytes long.
 Data: <h> &#159;v           > 68 3E 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002769F16C740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002769F173AA0, 16 bytes long.
 Data: <@> &#159;v           > 40 3E 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002769F16BDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002769F173640, 16 bytes long.
 Data: < = &#159;v           > 88 3D 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002769F173050, 16 bytes long.
 Data: <`= &#159;v           > 60 3D 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002769F173370, 16 bytes long.
 Data: <8= &#159;v           > 38 3D 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002769F173500, 16 bytes long.
 Data: < = &#159;v           > 10 3D 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002769F173A50, 16 bytes long.
 Data: <&#232;< &#159;v           > E8 3C 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002769F173870, 16 bytes long.
 Data: <&#192;< &#159;v           > C0 3C 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002769F173960, 16 bytes long.
 Data: <@&#168; &#159;v           > 40 A8 16 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002769F16A840, 40 bytes long.
 Data: <`9 &#159;v   &#192;&#191;&#236;&#160;v   > 60 39 17 9F 76 02 00 00 C0 BF EC A0 76 02 00 00 
{259} normal block at 0x000002769F1735F0, 16 bytes long.
 Data: <&#160;< &#159;v           > A0 3C 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002769F173140, 16 bytes long.
 Data: <x< &#159;v           > 78 3C 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002769F16C200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002769F173000, 16 bytes long.
 Data: <P< &#159;v           > 50 3C 17 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002769F173C50, 992 bytes long.
 Data: < 0 &#159;v    &#194; &#159;v   > 00 30 17 9F 76 02 00 00 00 C2 16 9F 76 02 00 00 
{91} normal block at 0x000002769F16C140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002769F1655D0, 16 bytes long.
 Data: <&#208;&#167; &#159;v           > D0 A7 16 9F 76 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002769F16A7D0, 40 bytes long.
 Data: <&#208;U &#159;v   @&#193; &#159;v   > D0 55 16 9F 76 02 00 00 40 C1 16 9F 76 02 00 00 
{68} normal block at 0x000002769F166070, 16 bytes long.
 Data: < &#234;&#249;\&#247;           > 80 EA F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002769F165FD0, 16 bytes long.
 Data: <@&#233;&#249;\&#247;           > 40 E9 F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002769F165990, 16 bytes long.
 Data: <&#248;W&#246;\&#247;           > F8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002769F165940, 16 bytes long.
 Data: <&#216;W&#246;\&#247;           > D8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002769F165F80, 16 bytes long.
 Data: <P &#246;\&#247;           > 50 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002769F165EE0, 16 bytes long.
 Data: <0 &#246;\&#247;           > 30 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002769F165850, 16 bytes long.
 Data: <&#224; &#246;\&#247;           > E0 02 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002769F165760, 16 bytes long.
 Data: <  &#246;\&#247;           > 10 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002769F166160, 16 bytes long.
 Data: <p &#246;\&#247;           > 70 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002769F165C10, 16 bytes long.
 Data: < &#192;&#244;\&#247;           > 18 C0 F4 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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