Task 38623516

Name JNK1_A03_A02_r0_2-QUICO_ATM_OpenFF_JNK1-4-6-RND8123_0
Workunit 31574116
Created 21 Apr 2026, 14:55:27 UTC
Sent 21 Apr 2026, 14:55:36 UTC
Report deadline 26 Apr 2026, 14:55:36 UTC
Received 21 Apr 2026, 22:15:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 27 min 5 sec
CPU time 4 hours 27 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.99 MB
Peak swap size 9.98 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:38:28 (25416): wrapper (7.9.26016): starting
19:38:28 (25416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
19:38:29 (25416): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:38:29 (25416): 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) : {3835561} normal block at 0x000001BEDF86D2A0, 8 bytes long.
 Data: <        > 00 00 7F DF BE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001BEE17A6830, 1080 bytes long.
 Data: < W      @       > D8 57 00 00 CD CD CD CD 40 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BEDF862AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:57:06 (24868): wrapper (7.9.26016): starting
22:57:06 (24868): 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
00:14:41 (24868): C:/Windows/system32/cmd.exe exited; CPU time 4724.343750
00:14:41 (24868): 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: 78593993 bytes.
Dumping objects ->
{3850333} normal block at 0x00000165D58FD770, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850322} normal block at 0x00000165D58FE110, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850311} normal block at 0x00000165D3D357B0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850300} normal block at 0x00000165D3D35660, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850289} normal block at 0x00000165D3D35430, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850258} normal block at 0x00000165D594A9B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850247} normal block at 0x00000165D58F4870, 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) : {3850244} normal block at 0x00000165D3D2AD60, 8 bytes long.
 Data: <  &#203;&#211;e   > 00 00 CB D3 65 01 00 00 
{3849418} normal block at 0x00000165D58F4B70, 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 0x00000165D3D2B940, 8 bytes long.
 Data: <&#224;Q&#154;&#213;e   > E0 51 9A D5 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000165D3D216F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000165D3D21D90, 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 0x00000165D3D36440, 16 bytes long.
 Data: <&#168;o&#211;&#211;e           > A8 6F D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000165D3D36350, 16 bytes long.
 Data: < o&#211;&#211;e           > 80 6F D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000165D3D2FAB0, 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 0x00000165D3D36260, 16 bytes long.
 Data: <Xo&#211;&#211;e           > 58 6F D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000165D3D36120, 16 bytes long.
 Data: <0o&#211;&#211;e           > 30 6F D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165D3D36AD0, 16 bytes long.
 Data: < o&#211;&#211;e           > 08 6F D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000165D3D363F0, 16 bytes long.
 Data: <&#224;n&#211;&#211;e           > E0 6E D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000165D3D35120, 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 0x00000165D3D35F40, 16 bytes long.
 Data: < &#242;&#209;&#211;e           > 98 F2 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000165D3D2F930, 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 0x00000165D3D35EF0, 16 bytes long.
 Data: <p&#242;&#209;&#211;e           > 70 F2 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000165D3D36760, 16 bytes long.
 Data: <H&#242;&#209;&#211;e           > 48 F2 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165D3D36080, 16 bytes long.
 Data: < &#242;&#209;&#211;e           > 20 F2 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000165D3D36C10, 16 bytes long.
 Data: <&#248;&#241;&#209;&#211;e           > F8 F1 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165D3D36210, 16 bytes long.
 Data: <&#208;&#241;&#209;&#211;e           > D0 F1 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000165D3D36300, 16 bytes long.
 Data: <&#168;&#241;&#209;&#211;e           > A8 F1 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000165D3D30830, 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 0x00000165D3D36A30, 16 bytes long.
 Data: < &#241;&#209;&#211;e           > 80 F1 D1 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000165D3D1F180, 320 bytes long.
 Data: <0j&#211;&#211;e   0 &#211;&#211;e   > 30 6A D3 D3 65 01 00 00 30 08 D3 D3 65 01 00 00 
{274} normal block at 0x00000165D3D369E0, 16 bytes long.
 Data: <&#192;n&#211;&#211;e           > C0 6E D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000165D3D35E50, 16 bytes long.
 Data: < n&#211;&#211;e           > 98 6E D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000165D3D2FB70, 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 0x00000165D3D363A0, 16 bytes long.
 Data: <pn&#211;&#211;e           > 70 6E D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000165D3D300B0, 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 0x00000165D3D364E0, 16 bytes long.
 Data: <&#184;m&#211;&#211;e           > B8 6D D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165D3D36BC0, 16 bytes long.
 Data: < m&#211;&#211;e           > 90 6D D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165D3D36490, 16 bytes long.
 Data: <hm&#211;&#211;e           > 68 6D D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000165D3D35D10, 16 bytes long.
 Data: <@m&#211;&#211;e           > 40 6D D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000165D3D35FE0, 16 bytes long.
 Data: < m&#211;&#211;e           > 18 6D D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000165D3D36940, 16 bytes long.
 Data: <&#240;l&#211;&#211;e           > F0 6C D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000165D3D35E00, 16 bytes long.
 Data: < U&#211;&#211;e           > 10 55 D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000165D3D35510, 40 bytes long.
 Data: < ^&#211;&#211;e   &#176;&#169;&#148;&#213;e   > 00 5E D3 D3 65 01 00 00 B0 A9 94 D5 65 01 00 00 
{260} normal block at 0x00000165D3D362B0, 16 bytes long.
 Data: <&#208;l&#211;&#211;e           > D0 6C D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000165D3D35CC0, 16 bytes long.
 Data: <&#168;l&#211;&#211;e           > A8 6C D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000165D3D30410, 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 0x00000165D3D35D60, 16 bytes long.
 Data: < l&#211;&#211;e           > 80 6C D3 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000165D3D36C80, 992 bytes long.
 Data: <`]&#211;&#211;e     &#211;&#211;e   > 60 5D D3 D3 65 01 00 00 10 04 D3 D3 65 01 00 00 
{92} normal block at 0x00000165D3D302F0, 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 0x00000165D3D2AAE0, 16 bytes long.
 Data: <&#240; &#210;&#211;e           > F0 01 D2 D3 65 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000165D3D201F0, 40 bytes long.
 Data: <&#224;&#170;&#210;&#211;e   &#240; &#211;&#211;e   > E0 AA D2 D3 65 01 00 00 F0 02 D3 D3 65 01 00 00 
{69} normal block at 0x00000165D3D2AEA0, 16 bytes long.
 Data: < &#234;&#160;&#133;&#247;           > 80 EA A0 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000165D3D2B800, 16 bytes long.
 Data: <@&#233;&#160;&#133;&#247;           > 40 E9 A0 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000165D3D2B490, 16 bytes long.
 Data: <&#248;W &#133;&#247;           > F8 57 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000165D3D2AC70, 16 bytes long.
 Data: <&#216;W &#133;&#247;           > D8 57 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000165D3D2B7B0, 16 bytes long.
 Data: <P  &#133;&#247;           > 50 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000165D3D2AD10, 16 bytes long.
 Data: <0  &#133;&#247;           > 30 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000165D3D2B620, 16 bytes long.
 Data: <&#224;  &#133;&#247;           > E0 02 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000165D3D2ACC0, 16 bytes long.
 Data: <   &#133;&#247;           > 10 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000165D3D2B580, 16 bytes long.
 Data: <p  &#133;&#247;           > 70 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000165D3D2AB80, 16 bytes long.
 Data: < &#192;&#155;&#133;&#247;           > 18 C0 9B 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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