Task 38598836

Name MCL1_A24_A32_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND7503_2
Workunit 31553868
Created 8 Apr 2026, 12:38:45 UTC
Sent 8 Apr 2026, 12:39:29 UTC
Report deadline 13 Apr 2026, 12:39:29 UTC
Received 8 Apr 2026, 17:25:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 51 min 39 sec
CPU time 1 hours 51 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.90 MB
Peak swap size 12.84 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:56:04 (8252): wrapper (7.9.26016): starting
08:56:04 (8252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
08:56:05 (8252): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:56:05 (8252): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835528} normal block at 0x000002285606E2F0, 8 bytes long.
 Data: <   W(   > 00 00 CF 57 28 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002285605D920, 1080 bytes long.
 Data: <                > C4 1A 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022856060E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:38:01 (38684): wrapper (7.9.26016): starting
10:38:01 (38684): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1871} normal block at 0x00000266D3FD6970, 8 bytes long.
 Data: <  [ f   > 00 00 5B D4 66 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000266D3FD6F40, 1080 bytes long.
 Data: <D               > 44 0C 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
11:36:09 (41340): wrapper (7.9.26016): starting
11:36:09 (41340): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1871} normal block at 0x000002288BD377F0, 8 bytes long.
 Data: <  ) (   > 00 00 29 8C 28 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002288BD38310, 1080 bytes long.
 Data: < f              > EC 66 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
12:58:00 (47208): wrapper (7.9.26016): starting
12:58:00 (47208): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:25:25 (47208): C:/Windows/system32/cmd.exe exited; CPU time 1694.296875
13:25:25 (47208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 37663432 bytes.
Dumping objects ->
{1960} normal block at 0x000001B2D7295130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1949} normal block at 0x000001B2D7295050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1938} normal block at 0x000001B2D72954B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1927} normal block at 0x000001B2D7295210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1916} normal block at 0x000001B2D72951A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1885} normal block at 0x000001B2D7280600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1874} normal block at 0x000001B2D727E180, 102 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) : {1871} normal block at 0x000001B2D72964E0, 8 bytes long.
 Data: <  r     > 00 00 72 D7 B2 01 00 00 
{1066} normal block at 0x000001B2D7280550, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x000001B2D72969E0, 8 bytes long.
 Data: <`o)     > 60 6F 29 D7 B2 01 00 00 
{299} normal block at 0x000001B2D72828C0, 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 0x000001B2D7296A80, 16 bytes long.
 Data: <hn)             > 68 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B2D7296670, 16 bytes long.
 Data: <@n)             > 40 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B2D7290420, 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 0x000001B2D7296030, 16 bytes long.
 Data: < n)             > 18 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B2D7295FE0, 16 bytes long.
 Data: < m)             > F0 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B2D7295F90, 16 bytes long.
 Data: < m)             > C8 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B2D7296210, 16 bytes long.
 Data: < m)             > A0 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B2D7294FE0, 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 0x000001B2D72963A0, 16 bytes long.
 Data: < +(             > 88 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B2D7290000, 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 0x000001B2D7295CC0, 16 bytes long.
 Data: <`+(             > 60 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B2D7296300, 16 bytes long.
 Data: <8+(             > 38 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B2D7296760, 16 bytes long.
 Data: < +(             > 10 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B2D7296990, 16 bytes long.
 Data: < *(             > E8 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2D7295C70, 16 bytes long.
 Data: < *(             > C0 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B2D7296440, 16 bytes long.
 Data: < *(             > 98 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B2D7290060, 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 0x000001B2D7295F40, 16 bytes long.
 Data: <p*(             > 70 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B2D7282A70, 320 bytes long.
 Data: <@_)     ` )     > 40 5F 29 D7 B2 01 00 00 60 00 29 D7 B2 01 00 00 
{278} normal block at 0x000001B2D7295B80, 16 bytes long.
 Data: < m)             > 80 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B2D7295EF0, 16 bytes long.
 Data: <Xm)             > 58 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B2D728F820, 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 0x000001B2D7296350, 16 bytes long.
 Data: <0m)             > 30 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B2D728FE20, 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 0x000001B2D72965D0, 16 bytes long.
 Data: <xl)             > 78 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B2D7295EA0, 16 bytes long.
 Data: <Pl)             > 50 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2D72962B0, 16 bytes long.
 Data: <(l)             > 28 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B2D7296A30, 16 bytes long.
 Data: < l)             > 00 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B2D7295D10, 16 bytes long.
 Data: < k)             > D8 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B2D7295E00, 16 bytes long.
 Data: < k)             > B0 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B2D7296800, 16 bytes long.
 Data: <@T)             > 40 54 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B2D7295440, 40 bytes long.
 Data: < h)       (     > 00 68 29 D7 B2 01 00 00 00 06 28 D7 B2 01 00 00 
{264} normal block at 0x000001B2D7295DB0, 16 bytes long.
 Data: < k)             > 90 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B2D7296580, 16 bytes long.
 Data: <hk)             > 68 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B2D72904E0, 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 0x000001B2D7295E50, 16 bytes long.
 Data: <@k)             > 40 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B2D7296B40, 992 bytes long.
 Data: <P^)       )     > 50 5E 29 D7 B2 01 00 00 E0 04 29 D7 B2 01 00 00 
{96} normal block at 0x000001B2D728FF40, 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 0x000001B2D728D780, 16 bytes long.
 Data: <  '             > 10 E1 27 D7 B2 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B2D727E110, 40 bytes long.
 Data: <  (     @ (     > 80 D7 28 D7 B2 01 00 00 40 FF 28 D7 B2 01 00 00 
{73} normal block at 0x000001B2D728DCD0, 16 bytes long.
 Data: <   :            > 80 EA 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B2D728D5F0, 16 bytes long.
 Data: <@  :            > 40 E9 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B2D728E180, 16 bytes long.
 Data: < W 9            > F8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B2D728DC30, 16 bytes long.
 Data: < W 9            > D8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B2D728E090, 16 bytes long.
 Data: <P  9            > 50 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B2D728E2C0, 16 bytes long.
 Data: <0  9            > 30 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B2D728D5A0, 16 bytes long.
 Data: <   9            > E0 02 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B2D728DD70, 16 bytes long.
 Data: <   9            > 10 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B2D728DD20, 16 bytes long.
 Data: <p  9            > 70 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B2D728D7D0, 16 bytes long.
 Data: <   9            > 18 C0 FB 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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