Task 38597132
| Name | MCL1_A26_A40_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND2504_0 |
| Workunit | 31553049 |
| Created | 8 Apr 2026, 7:42:35 UTC |
| Sent | 8 Apr 2026, 7:57:15 UTC |
| Report deadline | 13 Apr 2026, 7:57:15 UTC |
| Received | 8 Apr 2026, 10:34:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 2 hours 33 min 22 sec |
| CPU time | 2 hours 33 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 527.34 MB |
| Peak swap size | 24.96 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:59:22 (3720): wrapper (7.9.26016): starting
14:59:22 (3720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
14:59:23 (3720): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:59:23 (3720): 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) : {3835249} normal block at 0x0000023F8129B970, 8 bytes long.
Data: < & ? > 00 00 26 81 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000023F83156BB0, 1080 bytes long.
Data: < Y > C0 59 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023F812A58F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:03:09 (23080): wrapper (7.9.26016): starting
15:03:09 (23080): 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) : {1596} normal block at 0x000002AD4C6B2480, 8 bytes long.
Data: < N > 00 00 0F 4E AD 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002AD4C6B3EC0, 1080 bytes long.
Data: <$^ H > 24 5E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:05:05 (26152): wrapper (7.9.26016): starting
15:05:05 (26152): 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) : {1596} normal block at 0x000002950C8A7DC0, 8 bytes long.
Data: < > 00 00 82 0C 95 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002950C8B3C60, 1080 bytes long.
Data: <` T > 60 17 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
15:25:34 (26828): wrapper (7.9.26016): starting
15:25:34 (26828): 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
17:33:57 (26828): C:/Windows/system32/cmd.exe exited; CPU time 9202.703125
17:33:57 (26828): 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: 99933972 bytes.
Dumping objects ->
{1684} normal block at 0x000001F14D07DF90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1673} normal block at 0x000001F14D07DB30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x000001F14D07E0E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1651} normal block at 0x000001F14D07E070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x000001F14D07DEB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1609} normal block at 0x000001F14D067080, 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) : {1596} normal block at 0x000001F14D0777D0, 8 bytes long.
Data: < M > 00 00 01 4D F1 01 00 00
{304} normal block at 0x000001F14D0775A0, 8 bytes long.
Data: <`< M > 60 3C 08 4D F1 01 00 00
{295} normal block at 0x000001F14D06B690, 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 0x000001F14D077190, 16 bytes long.
Data: < 3 M > C8 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F14D0778C0, 16 bytes long.
Data: < 3 M > A0 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F14D07C8E0, 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 0x000001F14D077870, 16 bytes long.
Data: <x3 M > 78 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F14D0776E0, 16 bytes long.
Data: <P3 M > 50 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F14D077960, 16 bytes long.
Data: <(3 M > 28 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F14D077820, 16 bytes long.
Data: < 3 M > 00 33 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F14D07DC10, 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 0x000001F14D077690, 16 bytes long.
Data: <X M > 58 CF 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F14D07C820, 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 0x000001F14D077370, 16 bytes long.
Data: <0 M > 30 CF 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F14D077140, 16 bytes long.
Data: < M > 08 CF 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F14D077A00, 16 bytes long.
Data: < M > E0 CE 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F14D077050, 16 bytes long.
Data: < M > B8 CE 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F14D0818B0, 16 bytes long.
Data: < M > 90 CE 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F14D081860, 16 bytes long.
Data: <h M > 68 CE 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F14D07C040, 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 0x000001F14D0819A0, 16 bytes long.
Data: <@ M > 40 CE 06 4D F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F14D06CE40, 320 bytes long.
Data: < M @ M > A0 19 08 4D F1 01 00 00 40 C0 07 4D F1 01 00 00
{274} normal block at 0x000001F14D081810, 16 bytes long.
Data: < 2 M > E0 32 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F14D081590, 16 bytes long.
Data: < 2 M > B8 32 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F14D07C0A0, 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 0x000001F14D081B30, 16 bytes long.
Data: < 2 M > 90 32 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F14D07C640, 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 0x000001F14D081AE0, 16 bytes long.
Data: < 1 M > D8 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F14D0817C0, 16 bytes long.
Data: < 1 M > B0 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F14D0819F0, 16 bytes long.
Data: < 1 M > 88 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F14D081A90, 16 bytes long.
Data: <`1 M > 60 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F14D081770, 16 bytes long.
Data: <81 M > 38 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F14D081540, 16 bytes long.
Data: < 1 M > 10 31 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F14D0814F0, 16 bytes long.
Data: <` M > 60 DD 07 4D F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F14D07DD60, 40 bytes long.
Data: < M p M > F0 14 08 4D F1 01 00 00 80 70 06 4D F1 01 00 00
{260} normal block at 0x000001F14D081720, 16 bytes long.
Data: < 0 M > F0 30 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F14D0816D0, 16 bytes long.
Data: < 0 M > C8 30 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F14D07C6A0, 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 0x000001F14D081680, 16 bytes long.
Data: < 0 M > A0 30 08 4D F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F14D0830A0, 992 bytes long.
Data: < M M > 80 16 08 4D F1 01 00 00 A0 C6 07 4D F1 01 00 00
{92} normal block at 0x000001F14D07CB20, 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 0x000001F14D077BE0, 16 bytes long.
Data: < M > 80 DC 07 4D F1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F14D07DC80, 40 bytes long.
Data: < { M M > E0 7B 07 4D F1 01 00 00 20 CB 07 4D F1 01 00 00
{69} normal block at 0x000001F14D077D70, 16 bytes long.
Data: < > 80 EA 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F14D0770A0, 16 bytes long.
Data: <@ > 40 E9 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F14D0772D0, 16 bytes long.
Data: < W > F8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F14D077280, 16 bytes long.
Data: < W > D8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F14D077B90, 16 bytes long.
Data: <P > 50 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F14D077B40, 16 bytes long.
Data: <0 > 30 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F14D077550, 16 bytes long.
Data: < > E0 02 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F14D077730, 16 bytes long.
Data: < > 10 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F14D077500, 16 bytes long.
Data: <p > 70 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F14D077460, 16 bytes long.
Data: < > 18 C0 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra