Task 38617078
| Name | p38_2_A26_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6662_0 |
| Workunit | 31568810 |
| Created | 18 Apr 2026, 1:28:38 UTC |
| Sent | 18 Apr 2026, 1:28:58 UTC |
| Report deadline | 23 Apr 2026, 1:28:58 UTC |
| Received | 18 Apr 2026, 9:19:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 6 hours 20 min 30 sec |
| CPU time | 6 hours 3 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 693.14 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:30:36 (66984): wrapper (7.9.26016): starting
03:30:36 (66984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
03:30:37 (66984): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:30:37 (66984): 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) : {3835138} normal block at 0x000001BBC3B6D500, 8 bytes long.
Data: < > 00 00 AD C3 BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000001BBC580EB70, 1080 bytes long.
Data: << > 3C C7 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001BBC3B689E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:44:21 (62968): wrapper (7.9.26016): starting
09:44:21 (62968): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:19:28 (62968): C:/Windows/system32/cmd.exe exited; CPU time 5464.859375
11:19:28 (62968): 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: 150451194 bytes.
Dumping objects ->
{1559} normal block at 0x000001C0F2505D70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x000001C0F25060F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001C0F25061D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x000001C0F2506010, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000001C0F2505DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x000001C0F24F1410, 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) : {1471} normal block at 0x000001C0F2508800, 8 bytes long.
Data: < G > 00 00 47 F2 C0 01 00 00
{318} normal block at 0x000001C0F2507C20, 8 bytes long.
Data: <` P > 60 8F 50 F2 C0 01 00 00
{309} normal block at 0x000001C0F24F9190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000001C0F2507EF0, 16 bytes long.
Data: <h P > 68 8E 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C0F25086C0, 16 bytes long.
Data: <@ P > 40 8E 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001C0F2505230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000001C0F2508260, 16 bytes long.
Data: < P > 18 8E 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C0F2507B80, 16 bytes long.
Data: < P > F0 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C0F2508300, 16 bytes long.
Data: < P > C8 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C0F2507C70, 16 bytes long.
Data: < P > A0 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C0F25062B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000001C0F25081C0, 16 bytes long.
Data: <x O > 78 06 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C0F2505650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000001C0F25085D0, 16 bytes long.
Data: <P O > 50 06 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C0F25082B0, 16 bytes long.
Data: <( O > 28 06 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C0F2507BD0, 16 bytes long.
Data: < O > 00 06 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C0F2508850, 16 bytes long.
Data: < O > D8 05 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C0F2508710, 16 bytes long.
Data: < O > B0 05 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0F2507EA0, 16 bytes long.
Data: < O > 88 05 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C0F2504AB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000001C0F2508580, 16 bytes long.
Data: <` O > 60 05 4F F2 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0F24F0560, 320 bytes long.
Data: < P JP > 80 85 50 F2 C0 01 00 00 B0 4A 50 F2 C0 01 00 00
{288} normal block at 0x000001C0F25084E0, 16 bytes long.
Data: < P > 80 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C0F2507D60, 16 bytes long.
Data: <X P > 58 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C0F2505170, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000001C0F25080D0, 16 bytes long.
Data: <0 P > 30 8D 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0F25055F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000001C0F2508490, 16 bytes long.
Data: <x P > 78 8C 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0F2508A30, 16 bytes long.
Data: <P P > 50 8C 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0F2507D10, 16 bytes long.
Data: <( P > 28 8C 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C0F2508170, 16 bytes long.
Data: < P > 00 8C 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0F25089E0, 16 bytes long.
Data: < P > D8 8B 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C0F2508670, 16 bytes long.
Data: < P > B0 8B 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0F2508990, 16 bytes long.
Data: < `P > 80 60 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0F2506080, 40 bytes long.
Data: < P O > 90 89 50 F2 C0 01 00 00 10 14 4F F2 C0 01 00 00
{274} normal block at 0x000001C0F2508210, 16 bytes long.
Data: < P > 90 8B 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C0F2508530, 16 bytes long.
Data: <h P > 68 8B 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0F2505110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000001C0F2507E00, 16 bytes long.
Data: <@ P > 40 8B 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0F2508B40, 992 bytes long.
Data: < ~P QP > 00 7E 50 F2 C0 01 00 00 10 51 50 F2 C0 01 00 00
{106} normal block at 0x000001C0F2504A50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000001C0F24FCB20, 16 bytes long.
Data: <`aP > 60 61 50 F2 C0 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001C0F2506160, 40 bytes long.
Data: < O PJP > 20 CB 4F F2 C0 01 00 00 50 4A 50 F2 C0 01 00 00
{83} normal block at 0x000001C0F24FD5C0, 16 bytes long.
Data: < i > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C0F24FD0C0, 16 bytes long.
Data: <@ i > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C0F24FD610, 16 bytes long.
Data: < W i > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C0F24FC990, 16 bytes long.
Data: < W i > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C0F24FD2F0, 16 bytes long.
Data: <P i > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001C0F24FC9E0, 16 bytes long.
Data: <0 i > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C0F24FD3E0, 16 bytes long.
Data: < i > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C0F24FC800, 16 bytes long.
Data: < i > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C0F24FD250, 16 bytes long.
Data: <p i > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C0F24FC8F0, 16 bytes long.
Data: < i > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra