Task 38607955

Name	MCL1_A09_A40_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND0923_1
Workunit	31560173
Created	14 Apr 2026, 14:59:56 UTC
Sent	14 Apr 2026, 15:00:34 UTC
Report deadline	19 Apr 2026, 15:00:34 UTC
Received	15 Apr 2026, 2:40:15 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	584054
Run time	3 hours 57 min 28 sec
CPU time	3 hours 57 min 28 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,534.75 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	472.77 MB
Peak swap size	9.46 GB
Peak disk usage	4.18 GB
Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
08:22:26 (20412): wrapper (7.9.26016): starting
08:22:26 (20412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
08:22:27 (20412): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:22:27 (20412): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835178} normal block at 0x00000274F87D7440, 8 bytes long.
 Data: <  v t   > 00 00 76 F8 74 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000274FA635970, 1080 bytes long.
 Data: <x1      d       > 78 31 00 00 CD CD CD CD 64 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000274F87E13F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:29:29 (23644): wrapper (7.9.26016): starting
09:29:29 (23644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x0000018B86367450, 8 bytes long.
 Data: <        > 00 00 E8 87 8B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000018B881A6CB0, 1080 bytes long.
 Data: < .              > C0 2E 00 00 CD CD CD CD 18 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018B86371190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:08:27 (24572): wrapper (7.9.26016): starting
10:08:27 (24572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x000001C40FB675B0, 8 bytes long.
 Data: <        > 00 00 AB 0F C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001C411681F50, 1080 bytes long.
 Data: < X              > A0 58 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C40FB70890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:29:49 (18532): wrapper (7.9.26016): starting
10:29:49 (18532): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x000002246AD675C0, 8 bytes long.
 Data: <   j$   > 00 00 D1 6A 24 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000002246CA04BC0, 1080 bytes long.
 Data: <                > C8 1E 00 00 CD CD CD CD CC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002246AD708A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:15:43 (24676): wrapper (7.9.26016): starting
11:15:43 (24676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x000002C860157E30, 8 bytes long.
 Data: <   a    > 00 00 DC 61 C8 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000002C861C51720, 1080 bytes long.
 Data: <T               > 54 01 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C8601630A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:21:11 (17220): wrapper (7.9.26016): starting
12:21:11 (17220): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x0000024082E675A0, 8 bytes long.
 Data: <  | @   > 00 00 7C 84 40 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000024084A41620, 1080 bytes long.
 Data: <        D       > AC 20 00 00 CD CD CD CD 44 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024082E71200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:50:43 (1200): wrapper (7.9.26016): starting
15:50:43 (1200): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:39:39 (1200): C:/Windows/system32/cmd.exe exited; CPU time 14248.640625
19:39:39 (1200): 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: 219320950 bytes.
Dumping objects ->
{3849949} normal block at 0x0000022EA54F7180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849938} normal block at 0x0000022EA54F7420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849927} normal block at 0x0000022EA54F7730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849916} normal block at 0x0000022EA54F7810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849905} normal block at 0x0000022EA54F7A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849874} normal block at 0x0000022EA711D580, 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) : {3849861} normal block at 0x0000022EA54C78B0, 8 bytes long.
 Data: <  C&#165;.   > 00 00 43 A5 2E 02 00 00 
{3848640} normal block at 0x0000022EA54C7270, 8 bytes long.
 Data: <P&#253; &#167;.   > 50 FD 0E A7 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022EA54D1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EA54B5EB0, 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 0x0000022EA54D3630, 16 bytes long.
 Data: <&#184;OM&#165;.           > B8 4F 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022EA54D28C0, 16 bytes long.
 Data: < OM&#165;.           > 90 4F 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EA54CC650, 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 0x0000022EA54D3270, 16 bytes long.
 Data: <hOM&#165;.           > 68 4F 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EA54D35E0, 16 bytes long.
 Data: <@OM&#165;.           > 40 4F 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EA54D3540, 16 bytes long.
 Data: < OM&#165;.           > 18 4F 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EA54D2BE0, 16 bytes long.
 Data: <&#240;NM&#165;.           > F0 4E 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EA54CDD30, 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 0x0000022EA54D31D0, 16 bytes long.
 Data: <H^K&#165;.           > 48 5E 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022EA54CBAB0, 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 0x0000022EA54D2AF0, 16 bytes long.
 Data: < ^K&#165;.           > 20 5E 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EA54D3180, 16 bytes long.
 Data: <&#248;]K&#165;.           > F8 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EA54D30E0, 16 bytes long.
 Data: <&#208;]K&#165;.           > D0 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EA54D3680, 16 bytes long.
 Data: <&#168;]K&#165;.           > A8 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EA54D3220, 16 bytes long.
 Data: < ]K&#165;.           > 80 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EA54D2EB0, 16 bytes long.
 Data: <X]K&#165;.           > 58 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EA54CC2F0, 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 0x0000022EA54D2D70, 16 bytes long.
 Data: <0]K&#165;.           > 30 5D 4B A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EA54B5D30, 320 bytes long.
 Data: <p-M&#165;.   &#240;&#194;L&#165;.   > 70 2D 4D A5 2E 02 00 00 F0 C2 4C A5 2E 02 00 00 
{274} normal block at 0x0000022EA54D3130, 16 bytes long.
 Data: <&#208;NM&#165;.           > D0 4E 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EA54D34F0, 16 bytes long.
 Data: <&#168;NM&#165;.           > A8 4E 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EA54CBF30, 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 0x0000022EA54D2CD0, 16 bytes long.
 Data: < NM&#165;.           > 80 4E 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EA54CC590, 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 0x0000022EA54D2E10, 16 bytes long.
 Data: <&#200;MM&#165;.           > C8 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EA54D2FF0, 16 bytes long.
 Data: <&#160;MM&#165;.           > A0 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EA54D3450, 16 bytes long.
 Data: <xMM&#165;.           > 78 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EA54D2D20, 16 bytes long.
 Data: <PMM&#165;.           > 50 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EA54D2C80, 16 bytes long.
 Data: <(MM&#165;.           > 28 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EA54D2C30, 16 bytes long.
 Data: < MM&#165;.           > 00 4D 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EA54D2A50, 16 bytes long.
 Data: <&#208;&#216;L&#165;.           > D0 D8 4C A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EA54CD8D0, 40 bytes long.
 Data: <P*M&#165;.    &#213; &#167;.   > 50 2A 4D A5 2E 02 00 00 80 D5 11 A7 2E 02 00 00 
{260} normal block at 0x0000022EA54D2F00, 16 bytes long.
 Data: <&#224;LM&#165;.           > E0 4C 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EA54D2FA0, 16 bytes long.
 Data: <&#184;LM&#165;.           > B8 4C 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022EA54CC230, 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 0x0000022EA54D2A00, 16 bytes long.
 Data: < LM&#165;.           > 90 4C 4D A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022EA54D4C90, 992 bytes long.
 Data: < *M&#165;.   0&#194;L&#165;.   > 00 2A 4D A5 2E 02 00 00 30 C2 4C A5 2E 02 00 00 
{92} normal block at 0x0000022EA54CC290, 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 0x0000022EA54C7040, 16 bytes long.
 Data: <`&#216;L&#165;.           > 60 D8 4C A5 2E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022EA54CD860, 40 bytes long.
 Data: <@pL&#165;.    &#194;L&#165;.   > 40 70 4C A5 2E 02 00 00 90 C2 4C A5 2E 02 00 00 
{69} normal block at 0x0000022EA54C69B0, 16 bytes long.
 Data: < &#234; &#181;&#246;           > 80 EA 8D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EA54C7220, 16 bytes long.
 Data: <@&#233; &#181;&#246;           > 40 E9 8D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EA54C6D70, 16 bytes long.
 Data: <&#248;W&#138;&#181;&#246;           > F8 57 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EA54C75E0, 16 bytes long.
 Data: <&#216;W&#138;&#181;&#246;           > D8 57 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EA54C6C80, 16 bytes long.
 Data: <P &#138;&#181;&#246;           > 50 04 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EA54C7130, 16 bytes long.
 Data: <0 &#138;&#181;&#246;           > 30 04 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EA54C7720, 16 bytes long.
 Data: <&#224; &#138;&#181;&#246;           > E0 02 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EA54C6FF0, 16 bytes long.
 Data: <  &#138;&#181;&#246;           > 10 04 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022EA54C7590, 16 bytes long.
 Data: <p &#138;&#181;&#246;           > 70 04 8A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022EA54C7810, 16 bytes long.
 Data: < &#192; &#181;&#246;           > 18 C0 88 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>