Task 38630685

Name	MCL1_RE_A40_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND1294_1
Workunit	31579856
Created	25 Apr 2026, 15:23:09 UTC
Sent	25 Apr 2026, 15:23:10 UTC
Report deadline	30 Apr 2026, 15:23:10 UTC
Received	26 Apr 2026, 10:47:10 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641876
Run time	2 hours 44 min 1 sec
CPU time	2 hours 44 min 1 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	48,744.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	467.09 MB
Peak swap size	9.67 GB
Peak disk usage	2.91 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:28:53 (31160): wrapper (7.9.26016): starting
17:28:53 (31160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A09_0.pdb
QB_A40_A09_0.xml
QB_A40_A09.inpcrd
QB_A40_A09_input.yaml
QB_A40_A09.pdb
QB_A40_A09.prmtop
QB_A40_A09_sys.xml
run.bat
run.sh
17:28:54 (31160): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:28:54 (31160): 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\1\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\1\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) : {3835204} normal block at 0x0000020A4283CDC0, 8 bytes long.
 Data: <   B    > 00 00 E9 42 0A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000020A4463D780, 1080 bytes long.
 Data: <l               > 6C 13 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020A42832270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:04:25 (4340): wrapper (7.9.26016): starting
10:04:25 (4340): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:46:57 (4340): C:/Windows/system32/cmd.exe exited; CPU time 9841.968750
12:46:57 (4340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 172009046 bytes.
Dumping objects ->
{1639} normal block at 0x0000018279F738A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1628} normal block at 0x0000018279F73830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1617} normal block at 0x0000018279F73AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1606} normal block at 0x0000018279F737C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1595} normal block at 0x0000018279F739F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1564} normal block at 0x0000018279F601A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x0000018279F61700, 255 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) : {1550} normal block at 0x0000018279F75D70, 8 bytes long.
 Data: <   y    > 00 00 EF 79 82 01 00 00 
{933} normal block at 0x0000018279F615C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x0000018279F75460, 8 bytes long.
 Data: < e y    > C0 65 F7 79 82 01 00 00 
{296} normal block at 0x0000018279F5EDD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018279F75E60, 16 bytes long.
 Data: < d y            > C8 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018279F75B90, 16 bytes long.
 Data: < d y            > A0 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018279F70B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018279F75E10, 16 bytes long.
 Data: <xd y            > 78 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018279F75960, 16 bytes long.
 Data: <Pd y            > 50 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018279F75DC0, 16 bytes long.
 Data: <(d y            > 28 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018279F756E0, 16 bytes long.
 Data: < d y            > 00 64 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018279F736E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018279F75690, 16 bytes long.
 Data: <   y            > 88 14 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018279F70C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018279F75730, 16 bytes long.
 Data: <`  y            > 60 14 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018279F760E0, 16 bytes long.
 Data: <8  y            > 38 14 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018279F75370, 16 bytes long.
 Data: <   y            > 10 14 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018279F75B40, 16 bytes long.
 Data: <   y            > E8 13 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018279F75D20, 16 bytes long.
 Data: <   y            > C0 13 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018279F76090, 16 bytes long.
 Data: <   y            > 98 13 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018279F71010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018279F75AF0, 16 bytes long.
 Data: <p  y            > 70 13 F6 79 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018279F61370, 320 bytes long.
 Data: < Z y       y    > F0 5A F7 79 82 01 00 00 10 10 F7 79 82 01 00 00 
{275} normal block at 0x0000018279F75CD0, 16 bytes long.
 Data: < c y            > E0 63 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018279F75780, 16 bytes long.
 Data: < c y            > B8 63 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018279F70AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018279F754B0, 16 bytes long.
 Data: < c y            > 90 63 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018279F70D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018279F75320, 16 bytes long.
 Data: < b y            > D8 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018279F757D0, 16 bytes long.
 Data: < b y            > B0 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018279F75640, 16 bytes long.
 Data: < b y            > 88 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018279F75C30, 16 bytes long.
 Data: <`b y            > 60 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018279F755F0, 16 bytes long.
 Data: <8b y            > 38 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018279F75FA0, 16 bytes long.
 Data: < b y            > 10 62 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018279F75BE0, 16 bytes long.
 Data: < ; y            > B0 3B F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018279F73BB0, 40 bytes long.
 Data: < [ y       y    > E0 5B F7 79 82 01 00 00 A0 01 F6 79 82 01 00 00 
{261} normal block at 0x0000018279F752D0, 16 bytes long.
 Data: < a y            > F0 61 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018279F75A50, 16 bytes long.
 Data: < a y            > C8 61 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018279F712B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018279F75410, 16 bytes long.
 Data: < a y            > A0 61 F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018279F761A0, 992 bytes long.
 Data: < T y       y    > 10 54 F7 79 82 01 00 00 B0 12 F7 79 82 01 00 00 
{93} normal block at 0x0000018279F70CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018279F6D240, 16 bytes long.
 Data: <`: y            > 60 3A F7 79 82 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018279F73A60, 40 bytes long.
 Data: <@  y       y    > 40 D2 F6 79 82 01 00 00 B0 0C F7 79 82 01 00 00 
{70} normal block at 0x0000018279F6D6F0, 16 bytes long.
 Data: <  *             > 80 EA 2A A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018279F6D560, 16 bytes long.
 Data: <@ *             > 40 E9 2A A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018279F6D100, 16 bytes long.
 Data: < W'             > F8 57 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018279F6D650, 16 bytes long.
 Data: < W'             > D8 57 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018279F6D510, 16 bytes long.
 Data: <P '             > 50 04 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018279F6D920, 16 bytes long.
 Data: <0 '             > 30 04 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018279F6D6A0, 16 bytes long.
 Data: <  '             > E0 02 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018279F6DD30, 16 bytes long.
 Data: <  '             > 10 04 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018279F6D0B0, 16 bytes long.
 Data: <p '             > 70 04 27 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018279F6D9C0, 16 bytes long.
 Data: <  %             > 18 C0 25 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>