Task 38580424
| Name | JNK1_A31_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND6147_0 |
| Workunit | 31545249 |
| Created | 11 Dec 2025, 14:33:50 UTC |
| Sent | 11 Dec 2025, 14:33:55 UTC |
| Report deadline | 16 Dec 2025, 14:33:55 UTC |
| Received | 17 Dec 2025, 19:41:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637617 |
| Run time | 2 days 4 hours 47 min 37 sec |
| CPU time | 2 days 4 hours 42 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,498.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 702.74 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.50 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:18:52 (18992): wrapper (7.9.26016): starting
00:18:52 (18992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
00:18:53 (18992): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:53 (18992): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835549} normal block at 0x0000018AB629C900, 8 bytes long.
Data: < " > 00 00 22 B6 8A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000018AB7DDEB00, 1080 bytes long.
Data: <lL > 6C 4C 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018AB6291600, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:49:03 (20280): wrapper (7.9.26016): starting
20:49:03 (20280): 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 "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850232} normal block at 0x000002BF12E7F1F0, 8 bytes long.
Data: < ? > 00 00 3F 13 BF 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002BF14D257E0, 1080 bytes long.
Data: <DW > 44 57 00 00 CD CD CD CD 14 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002BF12E72CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:34:01 (23316): wrapper (7.9.26016): starting
23:34:01 (23316): 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 "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850232} normal block at 0x0000024F0A8ADBD0, 8 bytes long.
Data: < O > 00 00 84 0A 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000024F0A89D600, 1080 bytes long.
Data: < W > F0 57 00 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024F0A8A18A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:11:05 (21572): wrapper (7.9.26016): starting
23:11:05 (21572): 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 "X:\BOINC_Data\02_9002\slots\0\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
05:36:59 (21572): C:/Windows/system32/cmd.exe exited; CPU time 23108.203125
05:36:59 (21572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 393459923 bytes.
Dumping objects ->
{3850321} normal block at 0x000002C8A8D2D810, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850310} normal block at 0x000002C8A8D2DC00, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850299} normal block at 0x000002C8A70A4F70, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3850288} normal block at 0x000002C8A70A4E90, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850277} normal block at 0x000002C8A70A4E20, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3850246} normal block at 0x000002C8A8D79F00, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850235} normal block at 0x000002C8A8D24840, 195 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) : {3850232} normal block at 0x000002C8A709D3B0, 8 bytes long.
Data: < §È > 00 00 04 A7 C8 02 00 00
{3849411} normal block at 0x000002C8A8D24F40, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848636} normal block at 0x000002C8A709D540, 8 bytes long.
Data: < IÝ¨È > 90 49 DD A8 C8 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002C8A7090C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C8A7091AB0, 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 0x000002C8A70A61F0, 16 bytes long.
Data: <hg §È > 68 67 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C8A70A5E30, 16 bytes long.
Data: <@g §È > 40 67 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C8A70A1790, 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 0x000002C8A70A5D90, 16 bytes long.
Data: < g §È > 18 67 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C8A70A5890, 16 bytes long.
Data: <ðf §È > F0 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C8A70A5C00, 16 bytes long.
Data: <Èf §È > C8 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C8A70A5BB0, 16 bytes long.
Data: < f §È > A0 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C8A70A49C0, 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 0x000002C8A70A5ED0, 16 bytes long.
Data: < §È > 18 08 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C8A70A1310, 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 0x000002C8A70A5840, 16 bytes long.
Data: <ð §È > F0 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C8A70A6290, 16 bytes long.
Data: <È §È > C8 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C8A70A5FC0, 16 bytes long.
Data: <  §È > A0 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C8A70A6060, 16 bytes long.
Data: <x §È > 78 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C8A70A5660, 16 bytes long.
Data: <P §È > 50 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C8A70A6380, 16 bytes long.
Data: <( §È > 28 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C8A70A0A70, 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 0x000002C8A70A62E0, 16 bytes long.
Data: < §È > 00 07 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C8A70A0700, 320 bytes long.
Data: <àb §È p §È > E0 62 0A A7 C8 02 00 00 70 0A 0A A7 C8 02 00 00
{272} normal block at 0x000002C8A70A5610, 16 bytes long.
Data: < f §È > 80 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C8A70A6150, 16 bytes long.
Data: <Xf §È > 58 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C8A70A16D0, 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 0x000002C8A70A5D40, 16 bytes long.
Data: <0f §È > 30 66 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C8A70A12B0, 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 0x000002C8A70A5B10, 16 bytes long.
Data: <xe §È > 78 65 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C8A70A57F0, 16 bytes long.
Data: <Pe §È > 50 65 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C8A70A55C0, 16 bytes long.
Data: <(e §È > 28 65 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C8A70A5570, 16 bytes long.
Data: < e §È > 00 65 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C8A70A5C50, 16 bytes long.
Data: <Ød §È > D8 64 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C8A70A5520, 16 bytes long.
Data: <°d §È > B0 64 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C8A70A57A0, 16 bytes long.
Data: <°M §È > B0 4D 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C8A70A4DB0, 40 bytes long.
Data: < W §È Ÿ×¨È > A0 57 0A A7 C8 02 00 00 00 9F D7 A8 C8 02 00 00
{258} normal block at 0x000002C8A70A54D0, 16 bytes long.
Data: < d §È > 90 64 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C8A70A5750, 16 bytes long.
Data: <hd §È > 68 64 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C8A70A0C50, 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 0x000002C8A70A5480, 16 bytes long.
Data: <@d §È > 40 64 0A A7 C8 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002C8A70A6440, 992 bytes long.
Data: < T §È P §È > 80 54 0A A7 C8 02 00 00 50 0C 0A A7 C8 02 00 00
{90} normal block at 0x000002C8A70A11F0, 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 0x000002C8A709DEA0, 16 bytes long.
Data: < Å §È > A0 C5 08 A7 C8 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002C8A708C5A0, 40 bytes long.
Data: < Þ §È ð §È > A0 DE 09 A7 C8 02 00 00 F0 11 0A A7 C8 02 00 00
{67} normal block at 0x000002C8A709D1D0, 16 bytes long.
Data: < ê 4÷ > 80 EA 20 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C8A709D810, 16 bytes long.
Data: <@é 4÷ > 40 E9 20 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C8A709D860, 16 bytes long.
Data: <øW 4÷ > F8 57 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C8A709D5E0, 16 bytes long.
Data: <ØW 4÷ > D8 57 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C8A709D090, 16 bytes long.
Data: <P 4÷ > 50 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C8A709DE50, 16 bytes long.
Data: <0 4÷ > 30 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C8A709DB80, 16 bytes long.
Data: <à 4÷ > E0 02 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002C8A709DB30, 16 bytes long.
Data: < 4÷ > 10 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002C8A709DD60, 16 bytes long.
Data: <p 4÷ > 70 04 1D 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002C8A709D040, 16 bytes long.
Data: < À 4÷ > 18 C0 1B 34 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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