Task 38583144

Name JNK1_A09_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2256_4
Workunit 31545139
Created 13 Dec 2025, 20:20:50 UTC
Sent 13 Dec 2025, 20:20:53 UTC
Report deadline 18 Dec 2025, 20:20:53 UTC
Received 17 Dec 2025, 18:35:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 2 days 5 hours 5 min 35 sec
CPU time 2 days 5 hours 5 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.02 MB
Peak swap size 6.73 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:32:25 (19044): wrapper (7.9.26016): starting
13:32:25 (19044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
13:32:26 (19044): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:32:26 (19044): 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:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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.
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
18:35:37 (19044): C:/Windows/system32/cmd.exe exited; CPU time 191135.484375
18:35:37 (19044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 3128310867 bytes.
Dumping objects ->
{3835216} normal block at 0x00000242B60F6960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x00000242B60F68F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000242B60F6B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x00000242B60F6260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000242B60F6110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x00000242B609B5A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x00000242B60FD0A0, 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) : {3835127} normal block at 0x00000242B4596D80, 8 bytes long.
 Data: <  &#242;&#181;B   > 00 00 F2 B5 42 02 00 00 
{3834529} normal block at 0x00000242B60FD2B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000242B4597730, 8 bytes long.
 Data: <`p &#182;B   > 60 70 0F B6 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000242B45A08F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000242B459CC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000242B45A21F0, 16 bytes long.
 Data: < /Z&#180;B           > 98 2F 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000242B45A2560, 16 bytes long.
 Data: <p/Z&#180;B           > 70 2F 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000242B459DEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000242B45A21A0, 16 bytes long.
 Data: <H/Z&#180;B           > 48 2F 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000242B45A1DE0, 16 bytes long.
 Data: < /Z&#180;B           > 20 2F 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000242B45A2510, 16 bytes long.
 Data: <&#248;.Z&#180;B           > F8 2E 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000242B45A2240, 16 bytes long.
 Data: <&#208;.Z&#180;B           > D0 2E 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000242B459B980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000242B45A1FC0, 16 bytes long.
 Data: <&#184;&#203;Y&#180;B           > B8 CB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000242B459D800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000242B45A2150, 16 bytes long.
 Data: < &#203;Y&#180;B           > 90 CB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000242B45A2420, 16 bytes long.
 Data: <h&#203;Y&#180;B           > 68 CB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000242B45A1E30, 16 bytes long.
 Data: <@&#203;Y&#180;B           > 40 CB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000242B45A1840, 16 bytes long.
 Data: < &#203;Y&#180;B           > 18 CB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000242B45A2470, 16 bytes long.
 Data: <&#240;&#202;Y&#180;B           > F0 CA 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000242B45A2060, 16 bytes long.
 Data: <&#200;&#202;Y&#180;B           > C8 CA 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000242B459DF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000242B45A2650, 16 bytes long.
 Data: <&#160;&#202;Y&#180;B           > A0 CA 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000242B459CAA0, 320 bytes long.
 Data: <P&Z&#180;B    &#223;Y&#180;B   > 50 26 5A B4 42 02 00 00 20 DF 59 B4 42 02 00 00 
{271} normal block at 0x00000242B45A1D90, 16 bytes long.
 Data: <&#176;.Z&#180;B           > B0 2E 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000242B45A17A0, 16 bytes long.
 Data: < .Z&#180;B           > 88 2E 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000242B459D020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000242B45A23D0, 16 bytes long.
 Data: <`.Z&#180;B           > 60 2E 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000242B459D140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000242B45A1B10, 16 bytes long.
 Data: <&#168;-Z&#180;B           > A8 2D 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000242B45A1700, 16 bytes long.
 Data: < -Z&#180;B           > 80 2D 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000242B45A1C00, 16 bytes long.
 Data: <X-Z&#180;B           > 58 2D 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000242B45A1F70, 16 bytes long.
 Data: <0-Z&#180;B           > 30 2D 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000242B45A2100, 16 bytes long.
 Data: < -Z&#180;B           > 08 2D 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000242B45A1D40, 16 bytes long.
 Data: <&#224;,Z&#180;B           > E0 2C 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000242B45A2290, 16 bytes long.
 Data: < &#192;Y&#180;B           > 10 C0 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000242B459C010, 40 bytes long.
 Data: < "Z&#180;B   &#160;&#181;	&#182;B   > 90 22 5A B4 42 02 00 00 A0 B5 09 B6 42 02 00 00 
{257} normal block at 0x00000242B45A2600, 16 bytes long.
 Data: <&#192;,Z&#180;B           > C0 2C 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000242B45A1BB0, 16 bytes long.
 Data: < ,Z&#180;B           > 98 2C 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000242B459DB60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000242B45A1F20, 16 bytes long.
 Data: <p,Z&#180;B           > 70 2C 5A B4 42 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000242B45A2C70, 992 bytes long.
 Data: <  Z&#180;B   `&#219;Y&#180;B   > 20 1F 5A B4 42 02 00 00 60 DB 59 B4 42 02 00 00 
{89} normal block at 0x00000242B459D320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000242B4597780, 16 bytes long.
 Data: <@&#187;Y&#180;B           > 40 BB 59 B4 42 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000242B459BB40, 40 bytes long.
 Data: < wY&#180;B    &#211;Y&#180;B   > 80 77 59 B4 42 02 00 00 20 D3 59 B4 42 02 00 00 
{66} normal block at 0x00000242B4597370, 16 bytes long.
 Data: < &#234; &#255;&#246;           > 80 EA 19 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000242B45974B0, 16 bytes long.
 Data: <@&#233; &#255;&#246;           > 40 E9 19 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000242B4596BF0, 16 bytes long.
 Data: <&#248;W &#255;&#246;           > F8 57 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000242B4597000, 16 bytes long.
 Data: <&#216;W &#255;&#246;           > D8 57 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000242B4597320, 16 bytes long.
 Data: <P  &#255;&#246;           > 50 04 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000242B4597870, 16 bytes long.
 Data: <0  &#255;&#246;           > 30 04 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000242B4597230, 16 bytes long.
 Data: <&#224;  &#255;&#246;           > E0 02 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000242B4597690, 16 bytes long.
 Data: <   &#255;&#246;           > 10 04 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000242B4596E70, 16 bytes long.
 Data: <p  &#255;&#246;           > 70 04 16 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000242B4597A50, 16 bytes long.
 Data: < &#192; &#255;&#246;           > 18 C0 14 FF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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