Task 38610641

Name	MCL1_A27_A40_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND2825_0
Workunit	31563507
Created	15 Apr 2026, 11:47:31 UTC
Sent	15 Apr 2026, 11:47:33 UTC
Report deadline	20 Apr 2026, 11:47:33 UTC
Received	16 Apr 2026, 17:02:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640660
Run time	2 hours 29 min 48 sec
CPU time	2 hours 29 min 48 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	35,588.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	473.73 MB
Peak swap size	9.68 GB
Peak disk usage	2.93 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:16:43 (27332): wrapper (7.9.26016): starting
17:16:43 (27332): 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
17:16:44 (27332): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:44 (27332): 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.
07:43:26 (1364): wrapper (7.9.26016): starting
07:43:26 (1364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001D5080D5FB0, 8 bytes long.
 Data: <  x     > 00 00 78 08 D5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D5080D7160, 1080 bytes long.
 Data: < -              > 1C 2D 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
Object dump complete.
09:16:01 (12608): wrapper (7.9.26016): starting
09:16:01 (12608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001F1B4FC6B10, 8 bytes long.
 Data: <  Y     > 00 00 59 B5 F1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F1B4FC7130, 1080 bytes long.
 Data: <4t              > 34 74 00 00 CD CD CD CD A4 01 00 00 00 00 00 00 
Object dump complete.
11:17:13 (27596): wrapper (7.9.26016): starting
11:17:13 (27596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000026055166030, 8 bytes long.
 Data: <   U`   > 00 00 0D 55 60 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000260551670A0, 1080 bytes long.
 Data: < -              > 1C 2D 00 00 CD CD CD CD 88 01 00 00 00 00 00 00 
Object dump complete.
12:01:48 (28456): wrapper (7.9.26016): starting
12:01:48 (28456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000015FFD3178B0, 8 bytes long.
 Data: <    _   > 00 00 8E FD 5F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000015FFD318970, 1080 bytes long.
 Data: <                > C4 84 00 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
12:17:50 (33544): wrapper (7.9.26016): starting
12:17:50 (33544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000016B70C49510, 8 bytes long.
 Data: <   qk   > 00 00 06 71 6B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000016B70C4A7B0, 1080 bytes long.
 Data: < l              > DC 6C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
16:30:29 (36828): wrapper (7.9.26016): starting
16:30:29 (36828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000019AE9A867A0, 8 bytes long.
 Data: <        > 00 00 A1 E9 9A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000019AE9A87090, 1080 bytes long.
 Data: <                > F4 88 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
Object dump complete.
17:45:43 (11776): wrapper (7.9.26016): starting
17:45:43 (11776): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:00:56 (11776): C:/Windows/system32/cmd.exe exited; CPU time 4555.968750
19:00:56 (11776): 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: 80940766 bytes.
Dumping objects ->
{1541} normal block at 0x000001F32F6E5720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001F32F6E56B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000001F32F6E5170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000001F32F6E54F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000001F32F6E51E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000001F32F6CF780, 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) : {1453} normal block at 0x000001F32F6E65A0, 8 bytes long.
 Data: <  #1    > 00 00 23 31 F3 01 00 00 
{306} normal block at 0x000001F32F6E69B0, 8 bytes long.
 Data: <`qn/    > 60 71 6E 2F F3 01 00 00 
{297} normal block at 0x000001F32F6D0D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F32F6E64B0, 16 bytes long.
 Data: <hpn/            > 68 70 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F32F6E6460, 16 bytes long.
 Data: <@pn/            > 40 70 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F32F6DFFE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F32F6E6050, 16 bytes long.
 Data: < pn/            > 18 70 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F32F6E6000, 16 bytes long.
 Data: < on/            > F0 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F32F6E6820, 16 bytes long.
 Data: < on/            > C8 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F32F6E61E0, 16 bytes long.
 Data: < on/            > A0 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F32F6E5480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F32F6E67D0, 16 bytes long.
 Data: <  n/            > 98 12 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F32F6E0220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F32F6E6910, 16 bytes long.
 Data: <p n/            > 70 12 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F32F6E6410, 16 bytes long.
 Data: <H n/            > 48 12 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F32F6E6500, 16 bytes long.
 Data: <  n/            > 20 12 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F32F6E6780, 16 bytes long.
 Data: <  n/            > F8 11 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F32F6E65F0, 16 bytes long.
 Data: <  n/            > D0 11 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F32F6E5FB0, 16 bytes long.
 Data: <  n/            > A8 11 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F32F6DF860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F32F6E63C0, 16 bytes long.
 Data: <  n/            > 80 11 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F32F6E1180, 320 bytes long.
 Data: < cn/    ` m/    > C0 63 6E 2F F3 01 00 00 60 F8 6D 2F F3 01 00 00 
{276} normal block at 0x000001F32F6E5F60, 16 bytes long.
 Data: < on/            > 80 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F32F6E6550, 16 bytes long.
 Data: <Xon/            > 58 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F32F6DF980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F32F6E6190, 16 bytes long.
 Data: <0on/            > 30 6F 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F32F6E04C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F32F6E6AA0, 16 bytes long.
 Data: <xnn/            > 78 6E 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F32F6E6320, 16 bytes long.
 Data: <Pnn/            > 50 6E 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F32F6E62D0, 16 bytes long.
 Data: <(nn/            > 28 6E 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F32F6E6640, 16 bytes long.
 Data: < nn/            > 00 6E 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F32F6E5F10, 16 bytes long.
 Data: < mn/            > D8 6D 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F32F6E6730, 16 bytes long.
 Data: < mn/            > B0 6D 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F32F6E5DD0, 16 bytes long.
 Data: < Un/            > D0 55 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F32F6E55D0, 40 bytes long.
 Data: < ]n/      l/    > D0 5D 6E 2F F3 01 00 00 80 F7 6C 2F F3 01 00 00 
{262} normal block at 0x000001F32F6E6280, 16 bytes long.
 Data: < mn/            > 90 6D 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F32F6E6230, 16 bytes long.
 Data: <hmn/            > 68 6D 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F32F6E00A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F32F6E6370, 16 bytes long.
 Data: <@mn/            > 40 6D 6E 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F32F6E6D40, 992 bytes long.
 Data: <pcn/      n/    > 70 63 6E 2F F3 01 00 00 A0 00 6E 2F F3 01 00 00 
{94} normal block at 0x000001F32F6E0280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F32F6DDDE0, 16 bytes long.
 Data: <  l/            > 00 E8 6C 2F F3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F32F6CE800, 40 bytes long.
 Data: <  m/      n/    > E0 DD 6D 2F F3 01 00 00 80 02 6E 2F F3 01 00 00 
{71} normal block at 0x000001F32F6DE330, 16 bytes long.
 Data: <   {            > 80 EA C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F32F6DD6B0, 16 bytes long.
 Data: <@  {            > 40 E9 C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F32F6DDC00, 16 bytes long.
 Data: < W {            > F8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F32F6DE470, 16 bytes long.
 Data: < W {            > D8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F32F6DDA70, 16 bytes long.
 Data: <P  {            > 50 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F32F6DD930, 16 bytes long.
 Data: <0  {            > 30 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F32F6DD8E0, 16 bytes long.
 Data: <   {            > E0 02 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F32F6DDED0, 16 bytes long.
 Data: <   {            > 10 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F32F6DE100, 16 bytes long.
 Data: <p  {            > 70 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F32F6DE1F0, 16 bytes long.
 Data: <   {            > 18 C0 BE 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>