Task 38582628
| Name | HIF2A_A17_A24_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7060_0 |
| Workunit | 31546914 |
| Created | 13 Dec 2025, 8:37:56 UTC |
| Sent | 13 Dec 2025, 8:38:01 UTC |
| Report deadline | 18 Dec 2025, 8:38:01 UTC |
| Received | 13 Dec 2025, 16:58:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639329 |
| Run time | 5 hours 27 min 26 sec |
| CPU time | 5 hours 24 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,537.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 485.91 MB |
| Peak swap size | 9.42 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:39:53 (18236): wrapper (7.9.26016): starting
09:39:53 (18236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A24_0.pdb
QB_A17_A24_0.xml
QB_A17_A24_equil.pdb
QB_A17_A24.inpcrd
QB_A17_A24_input.yaml
QB_A17_A24_mdlambda.pdb
QB_A17_A24_min.pdb
QB_A17_A24_npt.pdb
QB_A17_A24.pdb
QB_A17_A24.prmtop
QB_A17_A24_sys.xml
QB_A17_A24_therm.pdb
run.bat
run.sh
09:39:54 (18236): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:39:54 (18236): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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.
16:29:51 (11076): wrapper (7.9.26016): starting
16:29:51 (11076): 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 "G:\Programme\BOINC\Data\slots\25\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
17:57:41 (11076): C:/Windows/system32/cmd.exe exited; CPU time 5068.890625
17:57:41 (11076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 95388934 bytes.
Dumping objects ->
{1966} normal block at 0x000001AC6EBF0650, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1955} normal block at 0x000001AC6EC03990, 48 bytes long.
Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1944} normal block at 0x000001AC6EC036F0, 48 bytes long.
Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65
{1933} normal block at 0x000001AC6EC037D0, 48 bytes long.
Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1922} normal block at 0x000001AC6EC03840, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{1891} normal block at 0x000001AC6EBF02A0, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1880} normal block at 0x000001AC6EBEB3F0, 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) : {1877} normal block at 0x000001AC6EC05520, 8 bytes long.
Data: < o > 00 00 10 6F AC 01 00 00
{1071} normal block at 0x000001AC6EBF01F0, 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 0x000001AC6EC05F70, 8 bytes long.
Data: < g n > 20 67 C0 6E AC 01 00 00
{298} normal block at 0x000001AC6EBF1870, 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 0x000001AC6EC054D0, 16 bytes long.
Data: <(f n > 28 66 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AC6EC05A70, 16 bytes long.
Data: < f n > 00 66 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001AC6EC01530, 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 0x000001AC6EC05570, 16 bytes long.
Data: < e n > D8 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AC6EC05700, 16 bytes long.
Data: < e n > B0 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AC6EC06010, 16 bytes long.
Data: < e n > 88 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AC6EC05E80, 16 bytes long.
Data: <`e n > 60 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AC6EC03AE0, 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 0x000001AC6EC056B0, 16 bytes long.
Data: < n > 88 B3 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AC6EC00990, 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 0x000001AC6EC05F20, 16 bytes long.
Data: <` n > 60 B3 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AC6EC05660, 16 bytes long.
Data: <8 n > 38 B3 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AC6EC05E30, 16 bytes long.
Data: < n > 10 B3 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AC6EC05B10, 16 bytes long.
Data: < n > E8 B2 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AC6EC05AC0, 16 bytes long.
Data: < n > C0 B2 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AC6EC05D90, 16 bytes long.
Data: < n > 98 B2 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AC6EC00930, 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 0x000001AC6EC05480, 16 bytes long.
Data: <p n > 70 B2 BE 6E AC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AC6EBEB270, 320 bytes long.
Data: < T n 0 n > 80 54 C0 6E AC 01 00 00 30 09 C0 6E AC 01 00 00
{277} normal block at 0x000001AC6EC05980, 16 bytes long.
Data: <@e n > 40 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AC6EC05A20, 16 bytes long.
Data: < e n > 18 65 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AC6EC01170, 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 0x000001AC6EC05340, 16 bytes long.
Data: < d n > F0 64 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AC6EC00F90, 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 0x000001AC6EC05ED0, 16 bytes long.
Data: <8d n > 38 64 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AC6EC05FC0, 16 bytes long.
Data: < d n > 10 64 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AC6EC05610, 16 bytes long.
Data: < c n > E8 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AC6EC05CF0, 16 bytes long.
Data: < c n > C0 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AC6EC055C0, 16 bytes long.
Data: < c n > 98 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AC6EC05DE0, 16 bytes long.
Data: <pc n > 70 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AC6EC05840, 16 bytes long.
Data: < 9 n > 20 39 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AC6EC03920, 40 bytes long.
Data: <@X n n > 40 58 C0 6E AC 01 00 00 A0 02 BF 6E AC 01 00 00
{263} normal block at 0x000001AC6EC05430, 16 bytes long.
Data: <Pc n > 50 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AC6EC057F0, 16 bytes long.
Data: <(c n > 28 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AC6EC011D0, 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 0x000001AC6EC06290, 16 bytes long.
Data: < c n > 00 63 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AC6EC06300, 992 bytes long.
Data: < b n n > 90 62 C0 6E AC 01 00 00 D0 11 C0 6E AC 01 00 00
{95} normal block at 0x000001AC6EC00C90, 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 0x000001AC6EBFD550, 16 bytes long.
Data: < 8 n > B0 38 C0 6E AC 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001AC6EC038B0, 40 bytes long.
Data: <P n n > 50 D5 BF 6E AC 01 00 00 90 0C C0 6E AC 01 00 00
{72} normal block at 0x000001AC6EBFD7D0, 16 bytes long.
Data: < a > 80 EA 61 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001AC6EBFD370, 16 bytes long.
Data: <@ a > 40 E9 61 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AC6EBFD460, 16 bytes long.
Data: < W^ > F8 57 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AC6EBFD280, 16 bytes long.
Data: < W^ > D8 57 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AC6EBFD820, 16 bytes long.
Data: <P ^ > 50 04 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AC6EBFDC30, 16 bytes long.
Data: <0 ^ > 30 04 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AC6EBFDDC0, 16 bytes long.
Data: < ^ > E0 02 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AC6EBFD190, 16 bytes long.
Data: < ^ > 10 04 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AC6EBFD780, 16 bytes long.
Data: <p ^ > 70 04 5E B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AC6EBFD3C0, 16 bytes long.
Data: < \ > 18 C0 5C B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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