Task 38580428

Name JNK1_A34_A12_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0054_0
Workunit 31545253
Created 11 Dec 2025, 14:34:10 UTC
Sent 11 Dec 2025, 14:34:15 UTC
Report deadline 16 Dec 2025, 14:34:15 UTC
Received 13 Dec 2025, 22:43:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 515340
Run time 2 days 7 hours 50 min 18 sec
CPU time 2 days 7 hours 20 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.90 MB
Peak swap size 10.03 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:35:14 (31476): wrapper (7.9.26016): starting
15:35:14 (31476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
15:35:16 (31476): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:35:16 (31476): 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\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 'X:\BOINC_Data\02_9002\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) : {3835597} normal block at 0x0000016C0524EB40, 8 bytes long.
 Data: <  ! l   > 00 00 21 05 6C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000016C0523E420, 1080 bytes long.
 Data: <                > 98 8A 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016C05241D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:08:04 (34488): wrapper (7.9.26016): starting
21:08:04 (34488): 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\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
23:37:44 (34488): C:/Windows/system32/cmd.exe exited; CPU time 94593.093750
23:37:44 (34488): 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: 2499577141 bytes.
Dumping objects ->
{3850369} normal block at 0x000002E723EAF8F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850358} normal block at 0x000002E723EAECB0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850347} normal block at 0x000002E7221561B0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850336} normal block at 0x000002E7221560D0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850325} normal block at 0x000002E722156760, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850294} normal block at 0x000002E723EFADD0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850283} normal block at 0x000002E7221A3530, 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) : {3850280} normal block at 0x000002E72214EB00, 8 bytes long.
 Data: <   "&#231;   > 00 00 10 22 E7 02 00 00 
{3849439} normal block at 0x000002E7221A1F30, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x000002E72214E920, 8 bytes long.
 Data: < &#228; "&#231;   > 20 E4 13 22 E7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002E722141590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E722142750, 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 0x000002E7221570F0, 16 bytes long.
 Data: <&#248;  "&#231;           > F8 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E722157000, 16 bytes long.
 Data: <&#208;  "&#231;           > D0 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E722150840, 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 0x000002E722157E60, 16 bytes long.
 Data: <&#168;  "&#231;           > A8 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E722157AF0, 16 bytes long.
 Data: <   "&#231;           > 80 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E722157A50, 16 bytes long.
 Data: <X  "&#231;           > 58 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E7221579B0, 16 bytes long.
 Data: <0  "&#231;           > 30 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E722156530, 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 0x000002E722157460, 16 bytes long.
 Data: <X  "&#231;           > 58 14 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E722150720, 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 0x000002E722157960, 16 bytes long.
 Data: <0  "&#231;           > 30 14 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E722157D70, 16 bytes long.
 Data: <   "&#231;           > 08 14 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E7221570A0, 16 bytes long.
 Data: <&#224;  "&#231;           > E0 13 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E722157140, 16 bytes long.
 Data: <&#184;  "&#231;           > B8 13 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E722157410, 16 bytes long.
 Data: <   "&#231;           > 90 13 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E722157E10, 16 bytes long.
 Data: <h  "&#231;           > 68 13 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E722150BA0, 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 0x000002E7221575A0, 16 bytes long.
 Data: <@  "&#231;           > 40 13 14 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E722141340, 320 bytes long.
 Data: <&#160;u "&#231;   &#160;  "&#231;   > A0 75 15 22 E7 02 00 00 A0 0B 15 22 E7 02 00 00 
{274} normal block at 0x000002E722157910, 16 bytes long.
 Data: <   "&#231;           > 10 81 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E7221574B0, 16 bytes long.
 Data: <&#232;  "&#231;           > E8 80 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E722150780, 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 0x000002E722157D20, 16 bytes long.
 Data: <&#192;  "&#231;           > C0 80 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E722150900, 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 0x000002E722157CD0, 16 bytes long.
 Data: <   "&#231;           > 08 80 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E722157870, 16 bytes long.
 Data: <&#224;  "&#231;           > E0 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E722157DC0, 16 bytes long.
 Data: <&#184;  "&#231;           > B8 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E7221572D0, 16 bytes long.
 Data: <   "&#231;           > 90 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E722157820, 16 bytes long.
 Data: <h  "&#231;           > 68 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E722157640, 16 bytes long.
 Data: <@  "&#231;           > 40 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E722157780, 16 bytes long.
 Data: <Pd "&#231;           > 50 64 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E722156450, 40 bytes long.
 Data: < w "&#231;   &#208;&#173;&#239;#&#231;   > 80 77 15 22 E7 02 00 00 D0 AD EF 23 E7 02 00 00 
{260} normal block at 0x000002E722157230, 16 bytes long.
 Data: <   "&#231;           > 20 7F 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E722157730, 16 bytes long.
 Data: <&#248;~ "&#231;           > F8 7E 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E7221506C0, 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 0x000002E722157C30, 16 bytes long.
 Data: <&#208;~ "&#231;           > D0 7E 15 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E722157ED0, 992 bytes long.
 Data: <0| "&#231;   &#192;  "&#231;   > 30 7C 15 22 E7 02 00 00 C0 06 15 22 E7 02 00 00 
{92} normal block at 0x000002E7221515C0, 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 0x000002E72214E650, 16 bytes long.
 Data: < &#211; "&#231;           > 90 D3 13 22 E7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002E72213D390, 40 bytes long.
 Data: <P&#230; "&#231;   &#192;  "&#231;   > 50 E6 14 22 E7 02 00 00 C0 15 15 22 E7 02 00 00 
{69} normal block at 0x000002E72214E830, 16 bytes long.
 Data: < &#234;&#196;&#232;&#246;           > 80 EA C4 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E72214EAB0, 16 bytes long.
 Data: <@&#233;&#196;&#232;&#246;           > 40 E9 C4 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E72214F0F0, 16 bytes long.
 Data: <&#248;W&#193;&#232;&#246;           > F8 57 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E72214F1E0, 16 bytes long.
 Data: <&#216;W&#193;&#232;&#246;           > D8 57 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E72214F2D0, 16 bytes long.
 Data: <P &#193;&#232;&#246;           > 50 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E72214F140, 16 bytes long.
 Data: <0 &#193;&#232;&#246;           > 30 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E72214EFB0, 16 bytes long.
 Data: <&#224; &#193;&#232;&#246;           > E0 02 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E72214F280, 16 bytes long.
 Data: <  &#193;&#232;&#246;           > 10 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E72214E510, 16 bytes long.
 Data: <p &#193;&#232;&#246;           > 70 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E72214EF10, 16 bytes long.
 Data: < &#192;&#191;&#232;&#246;           > 18 C0 BF E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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