Task 38609151

Name	MCL1_A27_A40_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND8020_0
Workunit	31562277
Created	14 Apr 2026, 21:19:28 UTC
Sent	14 Apr 2026, 21:19:44 UTC
Report deadline	19 Apr 2026, 21:19:44 UTC
Received	15 Apr 2026, 22:01:30 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650188
Run time	2 hours 50 min 30 sec
CPU time	2 hours 27 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	19,417.42 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	465.68 MB
Peak swap size	4.28 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:50:52 (2512): wrapper (7.9.26016): starting
18:50:52 (2512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
18:50:53 (2512): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:50:53 (2512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000023B8676EFD0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000023B8677C550>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000023B8677CE10>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
  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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835165} normal block at 0x000002522590FB60, 8 bytes long.
 Data: <   %R   > 00 00 D5 25 52 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000252276144A0, 1080 bytes long.
 Data: <40              > 34 30 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000025225906550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:55:06 (17712): wrapper (7.9.26016): starting
18:55:06 (17712): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000013FE27C57E0, 8 bytes long.
 Data: <  ' ?   > 00 00 27 E4 3F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000013FE27C6850, 1080 bytes long.
 Data: <@{      \       > 40 7B 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
21:20:17 (13932): wrapper (7.9.26016): starting
21:20:17 (13932): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001A3D18751F0, 8 bytes long.
 Data: <        > 00 00 BC D1 A3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001A3D18762B0, 1080 bytes long.
 Data: < 3      P       > 20 33 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
21:29:48 (13932): wrapper (7.9.26016): starting
21:29:48 (13932): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001F922675F80, 8 bytes long.
 Data: <   "    > 00 00 AA 22 F9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001F9226772C0, 1080 bytes long.
 Data: <Ln      H       > 4C 6E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
15:44:11 (17992): wrapper (7.9.26016): starting
15:44:11 (17992): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000023A0D896840, 8 bytes long.
 Data: <    :   > 00 00 84 0D 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000023A0D8972C0, 1080 bytes long.
 Data: < C      P       > DC 43 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
15:59:25 (7660): wrapper (7.9.26016): starting
15:59:25 (7660): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000020810534C40, 8 bytes long.
 Data: <  O     > 00 00 4F 10 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000020810535D50, 1080 bytes long.
 Data: < x      d       > A0 78 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
17:17:39 (29136): wrapper (7.9.26016): starting
17:17:39 (29136): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:00:48 (29136): C:/Windows/system32/cmd.exe exited; CPU time 2186.906250
18:00:48 (29136): 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: 51708024 bytes.
Dumping objects ->
{1596} normal block at 0x000001AAC3A95DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1585} normal block at 0x000001AAC3A95890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000001AAC3A957B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1563} normal block at 0x000001AAC3A95D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001AAC3A95CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1521} normal block at 0x000001AAC3A7ECB0, 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) : {1508} normal block at 0x000001AAC3A964D0, 8 bytes long.
 Data: <        > 00 00 F5 C3 AA 01 00 00 
{308} normal block at 0x000001AAC3A95F30, 8 bytes long.
 Data: < r      > C0 72 A9 C3 AA 01 00 00 
{299} normal block at 0x000001AAC3A87570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001AAC3A95EE0, 16 bytes long.
 Data: < q              > C8 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AAC3A96200, 16 bytes long.
 Data: < q              > A0 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AAC3A90AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001AAC3A961B0, 16 bytes long.
 Data: <xq              > 78 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AAC3A96CA0, 16 bytes long.
 Data: <Pq              > 50 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AAC3A96390, 16 bytes long.
 Data: <(q              > 28 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AAC3A96A70, 16 bytes long.
 Data: < q              > 00 71 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AAC3A95820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001AAC3A96C00, 16 bytes long.
 Data: <H               > 48 EC A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AAC3A90C40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001AAC3A96840, 16 bytes long.
 Data: <                > 20 EC A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AAC3A96160, 16 bytes long.
 Data: <                > F8 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AAC3A96C50, 16 bytes long.
 Data: <                > D0 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AAC3A96A20, 16 bytes long.
 Data: <                > A8 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AAC3A96520, 16 bytes long.
 Data: <                > 80 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AAC3A95FD0, 16 bytes long.
 Data: <X               > 58 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AAC3A91120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001AAC3A96AC0, 16 bytes long.
 Data: <0               > 30 EB A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AAC3A7EB30, 320 bytes long.
 Data: < j              > C0 6A A9 C3 AA 01 00 00 20 11 A9 C3 AA 01 00 00 
{278} normal block at 0x000001AAC3A96930, 16 bytes long.
 Data: < p              > E0 70 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AAC3A96CF0, 16 bytes long.
 Data: < p              > B8 70 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AAC3A90580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001AAC3A96BB0, 16 bytes long.
 Data: < p              > 90 70 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AAC3A91240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001AAC3A96890, 16 bytes long.
 Data: < o              > D8 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AAC3A96B60, 16 bytes long.
 Data: < o              > B0 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AAC3A96480, 16 bytes long.
 Data: < o              > 88 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AAC3A965C0, 16 bytes long.
 Data: <`o              > 60 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AAC3A96E30, 16 bytes long.
 Data: <8o              > 38 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AAC3A966B0, 16 bytes long.
 Data: < o              > 10 6F A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AAC3A960C0, 16 bytes long.
 Data: < Y              > 00 59 A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AAC3A95900, 40 bytes long.
 Data: < `              > C0 60 A9 C3 AA 01 00 00 B0 EC A7 C3 AA 01 00 00 
{264} normal block at 0x000001AAC3A95F80, 16 bytes long.
 Data: < n              > F0 6E A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AAC3A96570, 16 bytes long.
 Data: < n              > C8 6E A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AAC3A90B20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001AAC3A969D0, 16 bytes long.
 Data: < n              > A0 6E A9 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AAC3A96EA0, 992 bytes long.
 Data: < i              > D0 69 A9 C3 AA 01 00 00 20 0B A9 C3 AA 01 00 00 
{96} normal block at 0x000001AAC3A907C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001AAC3A90150, 16 bytes long.
 Data: <                > D0 FC A7 C3 AA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001AAC3A7FCD0, 40 bytes long.
 Data: <P               > 50 01 A9 C3 AA 01 00 00 C0 07 A9 C3 AA 01 00 00 
{73} normal block at 0x000001AAC3A8F9D0, 16 bytes long.
 Data: <                > 80 EA E2 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AAC3A8F610, 16 bytes long.
 Data: <@               > 40 E9 E2 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AAC3A901F0, 16 bytes long.
 Data: < W              > F8 57 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AAC3A8F890, 16 bytes long.
 Data: < W              > D8 57 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AAC3A8FB10, 16 bytes long.
 Data: <P               > 50 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AAC3A8FAC0, 16 bytes long.
 Data: <0               > 30 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AAC3A8F7F0, 16 bytes long.
 Data: <                > E0 02 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AAC3A8F840, 16 bytes long.
 Data: <                > 10 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AAC3A8FE80, 16 bytes long.
 Data: <p               > 70 04 DF DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AAC3A8FE30, 16 bytes long.
 Data: <                > 18 C0 DD DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>