Task 38582845
| Name | HIF2A_A21_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND7749_0 |
| Workunit | 31547084 |
| Created | 13 Dec 2025, 12:57:05 UTC |
| Sent | 13 Dec 2025, 12:57:08 UTC |
| Report deadline | 18 Dec 2025, 12:57:08 UTC |
| Received | 13 Dec 2025, 15:23:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610797 |
| Run time | 2 hours 2 min 48 sec |
| CPU time | 2 hours 2 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,780.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.82 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:00:36 (18752): wrapper (7.9.26016): starting
14:00:36 (18752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
14:00:37 (18752): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:37 (18752): 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:\DataBOINC\slots\1\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:\DataBOINC\slots\1\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) : {3835514} normal block at 0x000001C104A4D620, 8 bytes long.
Data: < > 00 00 9F 04 C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001C104A3D940, 1080 bytes long.
Data: < ] > 14 5D 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C104A410F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:22:31 (15796): wrapper (7.9.26016): starting
14:22:31 (15796): 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:\DataBOINC\slots\1\tmp" existiert bereits.
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
16:22:29 (15796): C:/Windows/system32/cmd.exe exited; CPU time 7339.531250
16:22:29 (15796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 142086844 bytes.
Dumping objects ->
{1947} normal block at 0x000002926FDE4050, 48 bytes long.
Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E
{1936} normal block at 0x000002926FDDFDF0, 32 bytes long.
Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E
{1925} normal block at 0x000002926FDE04B0, 32 bytes long.
Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43
{1914} normal block at 0x000002926FDDFA90, 32 bytes long.
Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E
{1903} normal block at 0x000002926FDDFD90, 32 bytes long.
Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F
{1872} normal block at 0x000002926FDE4440, 48 bytes long.
Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E
{1861} normal block at 0x000002926FDE11B0, 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) : {1858} normal block at 0x000002926FDE6A20, 8 bytes long.
Data: < ;p > 00 00 3B 70 92 02 00 00
{1058} normal block at 0x000002926FDCF380, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002926FDE6890, 8 bytes long.
Data: < o o > A0 6F DE 6F 92 02 00 00
{298} normal block at 0x000002926FDD23C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002926FDE5F30, 16 bytes long.
Data: < n o > A8 6E DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002926FDE6610, 16 bytes long.
Data: < n o > 80 6E DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002926FDDFC70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002926FDE65C0, 16 bytes long.
Data: <Xn o > 58 6E DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002926FDE68E0, 16 bytes long.
Data: <0n o > 30 6E DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002926FDE6A70, 16 bytes long.
Data: < n o > 08 6E DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002926FDE6520, 16 bytes long.
Data: < m o > E0 6D DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002926FDE4600, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002926FDE67A0, 16 bytes long.
Data: <x o > 78 09 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002926FDE05D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002926FDE6390, 16 bytes long.
Data: <P o > 50 09 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002926FDE6930, 16 bytes long.
Data: <( o > 28 09 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002926FDE6840, 16 bytes long.
Data: < o > 00 09 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002926FDE6340, 16 bytes long.
Data: < o > D8 08 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002926FDE6570, 16 bytes long.
Data: < o > B0 08 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002926FDE6110, 16 bytes long.
Data: < o > 88 08 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002926FDDFF70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002926FDE5EE0, 16 bytes long.
Data: <` o > 60 08 DD 6F 92 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002926FDD0860, 320 bytes long.
Data: < ^ o p o > E0 5E DE 6F 92 02 00 00 70 FF DD 6F 92 02 00 00
{277} normal block at 0x000002926FDE62F0, 16 bytes long.
Data: < m o > C0 6D DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002926FDE5CB0, 16 bytes long.
Data: < m o > 98 6D DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002926FDDFC10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002926FDE64D0, 16 bytes long.
Data: <pm o > 70 6D DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002926FDDFA30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002926FDE6750, 16 bytes long.
Data: < l o > B8 6C DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002926FDE6070, 16 bytes long.
Data: < l o > 90 6C DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002926FDE5E90, 16 bytes long.
Data: <hl o > 68 6C DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002926FDE6480, 16 bytes long.
Data: <@l o > 40 6C DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002926FDE62A0, 16 bytes long.
Data: < l o > 18 6C DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002926FDE5FD0, 16 bytes long.
Data: < k o > F0 6B DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002926FDE6700, 16 bytes long.
Data: < A o > A0 41 DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002926FDE41A0, 40 bytes long.
Data: < g o @D o > 00 67 DE 6F 92 02 00 00 40 44 DE 6F 92 02 00 00
{263} normal block at 0x000002926FDE66B0, 16 bytes long.
Data: < k o > D0 6B DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002926FDE6250, 16 bytes long.
Data: < k o > A8 6B DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002926FDDF970, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002926FDE67F0, 16 bytes long.
Data: < k o > 80 6B DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002926FDE6B80, 992 bytes long.
Data: < g o p o > F0 67 DE 6F 92 02 00 00 70 F9 DD 6F 92 02 00 00
{95} normal block at 0x000002926FDDF850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002926FDDD670, 16 bytes long.
Data: < E o > 90 45 DE 6F 92 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002926FDE4590, 40 bytes long.
Data: <p o P o > 70 D6 DD 6F 92 02 00 00 50 F8 DD 6F 92 02 00 00
{72} normal block at 0x000002926FDDDDA0, 16 bytes long.
Data: < . > 80 EA 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002926FDDE390, 16 bytes long.
Data: <@ . > 40 E9 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002926FDDDF30, 16 bytes long.
Data: < W+ > F8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002926FDDDB70, 16 bytes long.
Data: < W+ > D8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002926FDDDBC0, 16 bytes long.
Data: <P + > 50 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002926FDDD620, 16 bytes long.
Data: <0 + > 30 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002926FDDE340, 16 bytes long.
Data: < + > E0 02 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002926FDDD8A0, 16 bytes long.
Data: < + > 10 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002926FDDDD50, 16 bytes long.
Data: <p + > 70 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002926FDDDD00, 16 bytes long.
Data: < ) > 18 C0 29 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra