Task 38644624
| Name | MCL1_RE_A29_A01_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND6527_0 |
| Workunit | 31590067 |
| Created | 9 May 2026, 2:19:57 UTC |
| Sent | 9 May 2026, 2:20:03 UTC |
| Report deadline | 14 May 2026, 2:20:03 UTC |
| Received | 9 May 2026, 19:58:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597748 |
| Run time | 10 hours 56 min 9 sec |
| CPU time | 10 hours 28 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,716.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 483.79 MB |
| Peak swap size | 6.41 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:42:24 (33844): wrapper (7.9.26016): starting
18:42:24 (33844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
18:42:25 (33844): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:25 (33844): 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) : {3835102} normal block at 0x00000194AD45AEB0, 8 bytes long.
Data: < > 00 00 8A AD 94 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000194AD44D940, 1080 bytes long.
Data: <p ` > 70 11 00 00 CD CD CD CD 60 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000194AD4616A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:14:21 (240): wrapper (7.9.26016): starting
04:14:21 (240): 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) : {1451} normal block at 0x000001F9D0C158B0, 8 bytes long.
Data: < > 00 00 BE D0 F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F9D0C16A60, 1080 bytes long.
Data: << L > 3C 8B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
07:13:50 (47616): wrapper (7.9.26016): starting
07:13:50 (47616): 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) : {1451} normal block at 0x0000029BC5866110, 8 bytes long.
Data: < > 00 00 D3 C5 9B 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000029BC5866F50, 1080 bytes long.
Data: < I L > E8 49 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
11:56:52 (55316): wrapper (7.9.26016): starting
11:56:52 (55316): 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
11:58:15 (55316): C:/Windows/system32/cmd.exe exited; CPU time 46.281250
11:58:15 (55316): 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: 2231094 bytes.
Dumping objects ->
{1539} normal block at 0x0000015923847200, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x0000015923847820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x00000159238474A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1506} normal block at 0x0000015923847660, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1495} normal block at 0x0000015923847580, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1464} normal block at 0x000001592383B360, 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) : {1451} normal block at 0x0000015923848210, 8 bytes long.
Data: < #Y > 00 00 CB 23 59 01 00 00
{302} normal block at 0x0000015923847CC0, 8 bytes long.
Data: < #Y > 80 8D 84 23 59 01 00 00
{293} normal block at 0x0000015923836640, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000159238485D0, 16 bytes long.
Data: < #Y > 88 8C 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000159238487B0, 16 bytes long.
Data: <` #Y > 60 8C 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015923842530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000015923848530, 16 bytes long.
Data: <8 #Y > 38 8C 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000159238482B0, 16 bytes long.
Data: < #Y > 10 8C 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000015923847D10, 16 bytes long.
Data: < #Y > E8 8B 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000159238488A0, 16 bytes long.
Data: < #Y > C0 8B 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015923847430, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000015923848620, 16 bytes long.
Data: < #Y > 98 F4 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015923841F30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000159238479A0, 16 bytes long.
Data: <p #Y > 70 F4 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015923848440, 16 bytes long.
Data: <H #Y > 48 F4 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015923848850, 16 bytes long.
Data: < #Y > 20 F4 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000159238483F0, 16 bytes long.
Data: < #Y > F8 F3 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000159238486C0, 16 bytes long.
Data: < #Y > D0 F3 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015923848760, 16 bytes long.
Data: < #Y > A8 F3 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000159238422F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000159238483A0, 16 bytes long.
Data: < #Y > 80 F3 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001592382F380, 320 bytes long.
Data: < #Y " #Y > A0 83 84 23 59 01 00 00 F0 22 84 23 59 01 00 00
{272} normal block at 0x00000159238481C0, 16 bytes long.
Data: < #Y > A0 8B 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015923847C20, 16 bytes long.
Data: <x #Y > 78 8B 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015923841ED0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000015923848260, 16 bytes long.
Data: <P #Y > 50 8B 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015923842C50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000015923848580, 16 bytes long.
Data: < #Y > 98 8A 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015923848670, 16 bytes long.
Data: <p #Y > 70 8A 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015923847D60, 16 bytes long.
Data: <H #Y > 48 8A 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015923848490, 16 bytes long.
Data: < #Y > 20 8A 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015923847B80, 16 bytes long.
Data: < #Y > F8 89 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000159238484E0, 16 bytes long.
Data: < #Y > D0 89 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000015923848300, 16 bytes long.
Data: <pr #Y > 70 72 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000015923847270, 40 bytes long.
Data: < #Y ` #Y > 00 83 84 23 59 01 00 00 60 B3 83 23 59 01 00 00
{258} normal block at 0x0000015923848120, 16 bytes long.
Data: < #Y > B0 89 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000015923848800, 16 bytes long.
Data: < #Y > 88 89 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000159238425F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000015923847C70, 16 bytes long.
Data: <` #Y > 60 89 84 23 59 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000015923848960, 992 bytes long.
Data: <p| #Y % #Y > 70 7C 84 23 59 01 00 00 F0 25 84 23 59 01 00 00
{90} normal block at 0x0000015923842770, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001592383CE60, 16 bytes long.
Data: < #Y > E0 C2 82 23 59 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001592382C2E0, 40 bytes long.
Data: <` #Y p' #Y > 60 CE 83 23 59 01 00 00 70 27 84 23 59 01 00 00
{67} normal block at 0x000001592383C6E0, 16 bytes long.
Data: < > 80 EA BE 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001592383CD70, 16 bytes long.
Data: <@ > 40 E9 BE 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001592383C5A0, 16 bytes long.
Data: < W > F8 57 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001592383CDC0, 16 bytes long.
Data: < W > D8 57 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001592383CE10, 16 bytes long.
Data: <P > 50 04 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001592383CD20, 16 bytes long.
Data: <0 > 30 04 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001592383C870, 16 bytes long.
Data: < > E0 02 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001592383CC30, 16 bytes long.
Data: < > 10 04 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001592383CA50, 16 bytes long.
Data: <p > 70 04 BB 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001592383CB40, 16 bytes long.
Data: < > 18 C0 B9 89 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra