Task 38630551

Name	MCL1_RE_A24_A28_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND1243_0
Workunit	31579806
Created	25 Apr 2026, 14:17:30 UTC
Sent	25 Apr 2026, 14:17:38 UTC
Report deadline	30 Apr 2026, 14:17:38 UTC
Received	26 Apr 2026, 6:27:56 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	627437
Run time	4 hours 0 min 9 sec
CPU time	3 hours 50 min 54 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	6,908.23 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	471.11 MB
Peak swap size	12.46 GB
Peak disk usage	2.92 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:30:47 (5384): wrapper (7.9.26016): starting
16:30:47 (5384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A28_0.pdb
QB_A24_A28_0.xml
QB_A24_A28.inpcrd
QB_A24_A28_input.yaml
QB_A24_A28.pdb
QB_A24_A28.prmtop
QB_A24_A28_sys.xml
run.bat
run.sh
16:30:48 (5384): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:30:48 (5384): 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\25\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\25\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) : {3835201} normal block at 0x0000018FE866DD50, 8 bytes long.
 Data: <  `     > 00 00 60 E8 8F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000018FEA35EB70, 1080 bytes long.
 Data: <Xj      $       > 58 6A 00 00 CD CD CD CD 24 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018FE8661690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:27:33 (17840): wrapper (7.9.26016): starting
07:27:33 (17840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:27:15 (17840): C:/Windows/system32/cmd.exe exited; CPU time 3521.125000
08:27:15 (17840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 57870707 bytes.
Dumping objects ->
{1637} normal block at 0x0000013CD2325760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1626} normal block at 0x0000013CD23256F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x0000013CD23250D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1604} normal block at 0x0000013CD2325680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x0000013CD2325290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1562} normal block at 0x0000013CD230F310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x0000013CD230B550, 141 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) : {1548} normal block at 0x0000013CD2325C50, 8 bytes long.
 Data: <    <   > 00 00 ED D3 3C 01 00 00 
{919} normal block at 0x0000013CD230E4F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x0000013CD2326380, 8 bytes long.
 Data: < l2 <   > C0 6C 32 D2 3C 01 00 00 
{295} normal block at 0x0000013CD2312550, 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 0x0000013CD23261A0, 16 bytes long.
 Data: < k2 <           > C8 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013CD2326330, 16 bytes long.
 Data: < k2 <           > A0 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013CD2320D30, 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 0x0000013CD2325980, 16 bytes long.
 Data: <xk2 <           > 78 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013CD23262E0, 16 bytes long.
 Data: <Pk2 <           > 50 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013CD23267E0, 16 bytes long.
 Data: <(k2 <           > 28 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013CD2326150, 16 bytes long.
 Data: < k2 <           > 00 6B 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013CD2325530, 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 0x0000013CD2326790, 16 bytes long.
 Data: <  1 <           > A8 07 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013CD23210F0, 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 0x0000013CD2325B60, 16 bytes long.
 Data: <  1 <           > 80 07 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013CD2326600, 16 bytes long.
 Data: <X 1 <           > 58 07 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013CD2325FC0, 16 bytes long.
 Data: <0 1 <           > 30 07 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013CD2325E80, 16 bytes long.
 Data: <  1 <           > 08 07 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013CD23259D0, 16 bytes long.
 Data: <  1 <           > E0 06 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013CD2326510, 16 bytes long.
 Data: <  1 <           > B8 06 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013CD2321570, 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 0x0000013CD2325ED0, 16 bytes long.
 Data: <  1 <           > 90 06 31 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013CD2310690, 320 bytes long.
 Data: < ^2 <   p 2 <   > D0 5E 32 D2 3C 01 00 00 70 15 32 D2 3C 01 00 00 
{274} normal block at 0x0000013CD2325930, 16 bytes long.
 Data: < j2 <           > E0 6A 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013CD23258E0, 16 bytes long.
 Data: < j2 <           > B8 6A 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013CD2321750, 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 0x0000013CD2326100, 16 bytes long.
 Data: < j2 <           > 90 6A 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013CD2321210, 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 0x0000013CD2326290, 16 bytes long.
 Data: < i2 <           > D8 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013CD2326240, 16 bytes long.
 Data: < i2 <           > B0 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013CD2325E30, 16 bytes long.
 Data: < i2 <           > 88 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013CD2325A20, 16 bytes long.
 Data: <`i2 <           > 60 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013CD2326830, 16 bytes long.
 Data: <8i2 <           > 38 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013CD23261F0, 16 bytes long.
 Data: < i2 <           > 10 69 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013CD23260B0, 16 bytes long.
 Data: < V2 <           > 10 56 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013CD2325610, 40 bytes long.
 Data: < `2 <     0 <   > B0 60 32 D2 3C 01 00 00 10 F3 30 D2 3C 01 00 00 
{260} normal block at 0x0000013CD2325F70, 16 bytes long.
 Data: < h2 <           > F0 68 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013CD2326420, 16 bytes long.
 Data: < h2 <           > C8 68 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013CD2321390, 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 0x0000013CD2326060, 16 bytes long.
 Data: < h2 <           > A0 68 32 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013CD23268A0, 992 bytes long.
 Data: <``2 <     2 <   > 60 60 32 D2 3C 01 00 00 90 13 32 D2 3C 01 00 00 
{92} normal block at 0x0000013CD2320CD0, 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 0x0000013CD231DEF0, 16 bytes long.
 Data: <@ 0 <           > 40 EE 30 D2 3C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000013CD230EE40, 40 bytes long.
 Data: <  1 <     2 <   > F0 DE 31 D2 3C 01 00 00 D0 0C 32 D2 3C 01 00 00 
{69} normal block at 0x0000013CD231D900, 16 bytes long.
 Data: <  0             > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013CD231DD60, 16 bytes long.
 Data: <@ 0             > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013CD231D860, 16 bytes long.
 Data: < W-             > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013CD231D9F0, 16 bytes long.
 Data: < W-             > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013CD231D2C0, 16 bytes long.
 Data: <P -             > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013CD231D130, 16 bytes long.
 Data: <0 -             > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013CD231D9A0, 16 bytes long.
 Data: <  -             > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013CD231DF40, 16 bytes long.
 Data: <  -             > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013CD231D720, 16 bytes long.
 Data: <p -             > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013CD231DAE0, 16 bytes long.
 Data: <  +             > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>