Task 38611652

Name	p38_A24_A11_r0_3-QUICO_ATM_OpenFF_p38-3-6-RND2754_1
Workunit	31564353
Created	15 Apr 2026, 21:56:51 UTC
Sent	15 Apr 2026, 21:56:58 UTC
Report deadline	20 Apr 2026, 21:56:58 UTC
Received	16 Apr 2026, 21:08:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641444
Run time	4 hours 20 min 8 sec
CPU time	4 hours 4 min 45 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,506.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	701.93 MB
Peak swap size	5.41 GB
Peak disk usage	3.07 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:00:36 (22340): wrapper (7.9.26016): starting
07:00:36 (22340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
07:00:38 (22340): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:00:38 (22340): 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 'D:\Boinc\slots\13\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 'D:\Boinc\slots\13\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.
18:43:00 (17808): wrapper (7.9.26016): starting
18:43:00 (17808): 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 "D:\Boinc\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1754} normal block at 0x000001EF00456120, 8 bytes long.
 Data: <        > 00 00 82 00 EF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001EF00456B00, 1080 bytes long.
 Data: <8[              > 38 5B 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
18:47:58 (27528): wrapper (7.9.26016): starting
18:47:58 (27528): 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 "D:\Boinc\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:08:04 (27528): C:/Windows/system32/cmd.exe exited; CPU time 14685.859375
23:08:04 (27528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 290675419 bytes.
Dumping objects ->
{1842} normal block at 0x00000185005BFB60, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1831} normal block at 0x00000185005C1580, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1820} normal block at 0x00000185005C1220, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{1809} normal block at 0x00000185005C1040, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1798} normal block at 0x00000185005C1AC0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{1767} normal block at 0x00000185005BF620, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {1754} normal block at 0x00000185005C5F90, 8 bytes long.
 Data: <        > 00 00 91 00 85 01 00 00 
{309} normal block at 0x00000185005C6670, 8 bytes long.
 Data: < k\     > 00 6B 5C 00 85 01 00 00 
{300} normal block at 0x00000185005B24B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000185005C5B30, 16 bytes long.
 Data: < j\             > 08 6A 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000185005C63A0, 16 bytes long.
 Data: < i\             > E0 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000185005C1520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000185005C5BD0, 16 bytes long.
 Data: < i\             > B8 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000185005C5770, 16 bytes long.
 Data: < i\             > 90 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000185005C6530, 16 bytes long.
 Data: <hi\             > 68 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000185005C5FE0, 16 bytes long.
 Data: <@i\             > 40 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000185005BF850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000185005C5CC0, 16 bytes long.
 Data: <  Z             > F8 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185005C1640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000185005C59F0, 16 bytes long.
 Data: <  Z             > D0 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185005C57C0, 16 bytes long.
 Data: <  Z             > A8 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000185005C5C70, 16 bytes long.
 Data: <  Z             > 80 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185005C59A0, 16 bytes long.
 Data: <X Z             > 58 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000185005C6080, 16 bytes long.
 Data: <0 Z             > 30 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000185005C6620, 16 bytes long.
 Data: <  Z             > 08 F4 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185005C12E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000185005C65D0, 16 bytes long.
 Data: <  Z             > E0 F3 5A 00 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000185005AF3E0, 320 bytes long.
 Data: < e\       \     > D0 65 5C 00 85 01 00 00 E0 12 5C 00 85 01 00 00 
{279} normal block at 0x00000185005C5860, 16 bytes long.
 Data: < i\             > 20 69 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000185005C6300, 16 bytes long.
 Data: < h\             > F8 68 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185005C1D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000185005C5C20, 16 bytes long.
 Data: < h\             > D0 68 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185005C1C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000185005C5D60, 16 bytes long.
 Data: < h\             > 18 68 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000185005C5950, 16 bytes long.
 Data: < g\             > F0 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185005C64E0, 16 bytes long.
 Data: < g\             > C8 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000185005C5900, 16 bytes long.
 Data: < g\             > A0 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185005C6580, 16 bytes long.
 Data: <xg\             > 78 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000185005C5A90, 16 bytes long.
 Data: <Pg\             > 50 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185005C62B0, 16 bytes long.
 Data: <  [             > F0 FA 5B 00 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000185005BFAF0, 40 bytes long.
 Data: < b\       [     > B0 62 5C 00 85 01 00 00 20 F6 5B 00 85 01 00 00 
{265} normal block at 0x00000185005C6260, 16 bytes long.
 Data: <0g\             > 30 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000185005C58B0, 16 bytes long.
 Data: < g\             > 08 67 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000185005C19A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000185005C5A40, 16 bytes long.
 Data: < f\             > E0 66 5C 00 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000185005C66E0, 992 bytes long.
 Data: <@Z\       \     > 40 5A 5C 00 85 01 00 00 A0 19 5C 00 85 01 00 00 
{97} normal block at 0x00000185005C0FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000185005BD3B0, 16 bytes long.
 Data: <@ [             > 40 FC 5B 00 85 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000185005BFC40, 40 bytes long.
 Data: <  [       \     > B0 D3 5B 00 85 01 00 00 E0 0F 5C 00 85 01 00 00 
{74} normal block at 0x00000185005BDE50, 16 bytes long.
 Data: <   /            > 80 EA 05 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000185005BDFE0, 16 bytes long.
 Data: <@  /            > 40 E9 05 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000185005BE1C0, 16 bytes long.
 Data: < W /            > F8 57 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000185005BD9F0, 16 bytes long.
 Data: < W /            > D8 57 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000185005BD6D0, 16 bytes long.
 Data: <P  /            > 50 04 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000185005BD680, 16 bytes long.
 Data: <0  /            > 30 04 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000185005BDE00, 16 bytes long.
 Data: <   /            > E0 02 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000185005BE170, 16 bytes long.
 Data: <   /            > 10 04 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000185005BD630, 16 bytes long.
 Data: <p  /            > 70 04 02 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000185005BD400, 16 bytes long.
 Data: <   /            > 18 C0 00 2F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>