Task 38582435

Name JNK1_A27_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND3058_1
Workunit 31546122
Created 13 Dec 2025, 4:34:05 UTC
Sent 13 Dec 2025, 4:34:14 UTC
Report deadline 18 Dec 2025, 4:34:14 UTC
Received 14 Dec 2025, 0:07:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596053
Run time 10 hours 42 min 47 sec
CPU time 10 hours 42 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,095.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.91 MB
Peak swap size 5.17 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:38:57 (64292): wrapper (7.9.26016): starting
13:38:57 (64292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
13:39:19 (64292): Library/usr/bin/tar.exe exited; CPU time 0.125000
13:39:19 (64292): 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\12\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\12\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) : {3835305} normal block at 0x0000022055A4DDB0, 8 bytes long.
 Data: <  CW    > 00 00 43 57 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834076} normal block at 0x0000022057AE4B80, 1080 bytes long.
 Data: <0       T       > 30 07 00 00 CD CD CD CD 54 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000022055A40E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:06:32 (63840): wrapper (7.9.26016): starting
00:06:32 (63840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; C:\ProgramData\BOINC\slots\12\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
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
08:47:54 (63840): C:/Windows/system32/cmd.exe exited; CPU time 29133.625000
08:47:54 (63840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 718278809 bytes.
Dumping objects ->
{3850076} normal block at 0x0000027CE08B1020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850065} normal block at 0x0000027CE08B0A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850054} normal block at 0x0000027CE08B1090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850043} normal block at 0x0000027CE08B0ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850032} normal block at 0x0000027CE08B0F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850001} normal block at 0x0000027CE09A5470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849988} normal block at 0x0000027CDE98DF10, 8 bytes long.
 Data: <  : |   > 00 00 3A E0 7C 02 00 00 
{3848760} normal block at 0x0000027CDE98D6A0, 8 bytes long.
 Data: <&#192;<&#163; |   > C0 3C A3 E0 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027CDE981970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027CDE9829F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000027CDE995E70, 16 bytes long.
 Data: <&#200;o &#222;|           > C8 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027CDE995DD0, 16 bytes long.
 Data: < o &#222;|           > A0 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027CDE98FE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000027CDE9960F0, 16 bytes long.
 Data: <xo &#222;|           > 78 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027CDE995FB0, 16 bytes long.
 Data: <Po &#222;|           > 50 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027CDE996A00, 16 bytes long.
 Data: <(o &#222;|           > 28 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027CDE9966E0, 16 bytes long.
 Data: < o &#222;|           > 00 6F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027CDE991AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000027CDE9968C0, 16 bytes long.
 Data: <&#216;&#184; &#222;|           > D8 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027CDE98F9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000027CDE9964B0, 16 bytes long.
 Data: <&#176;&#184; &#222;|           > B0 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027CDE9963C0, 16 bytes long.
 Data: < &#184; &#222;|           > 88 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027CDE996B90, 16 bytes long.
 Data: <`&#184; &#222;|           > 60 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027CDE996870, 16 bytes long.
 Data: <8&#184; &#222;|           > 38 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027CDE996190, 16 bytes long.
 Data: < &#184; &#222;|           > 10 B8 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027CDE995D30, 16 bytes long.
 Data: < &#183; &#222;|           > E8 B7 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027CDE990630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000027CDE996460, 16 bytes long.
 Data: <&#192;&#183; &#222;|           > C0 B7 97 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027CDE97B7C0, 320 bytes long.
 Data: <`d &#222;|   0  &#222;|   > 60 64 99 DE 7C 02 00 00 30 06 99 DE 7C 02 00 00 
{281} normal block at 0x0000027CDE996640, 16 bytes long.
 Data: < n &#222;|           > E0 6E 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027CDE9965F0, 16 bytes long.
 Data: <&#184;n &#222;|           > B8 6E 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027CDE990570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000027CDE996A50, 16 bytes long.
 Data: < n &#222;|           > 90 6E 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027CDE98FC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000027CDE996280, 16 bytes long.
 Data: <&#216;m &#222;|           > D8 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027CDE996370, 16 bytes long.
 Data: <&#176;m &#222;|           > B0 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027CDE9960A0, 16 bytes long.
 Data: < m &#222;|           > 88 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027CDE9969B0, 16 bytes long.
 Data: <`m &#222;|           > 60 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027CDE996B40, 16 bytes long.
 Data: <8m &#222;|           > 38 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027CDE9962D0, 16 bytes long.
 Data: < m &#222;|           > 10 6D 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027CDE996320, 16 bytes long.
 Data: <@  &#222;|           > 40 1F 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027CDE991F40, 40 bytes long.
 Data: < c &#222;|   pT  |   > 20 63 99 DE 7C 02 00 00 70 54 9A E0 7C 02 00 00 
{267} normal block at 0x0000027CDE996910, 16 bytes long.
 Data: < l &#222;|           > F0 6C 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027CDE996000, 16 bytes long.
 Data: <&#200;l &#222;|           > C8 6C 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027CDE9905D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000027CDE996230, 16 bytes long.
 Data: < l &#222;|           > A0 6C 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027CDE996CA0, 992 bytes long.
 Data: <0b &#222;|   &#208;  &#222;|   > 30 62 99 DE 7C 02 00 00 D0 05 99 DE 7C 02 00 00 
{99} normal block at 0x0000027CDE990510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000027CDE98D790, 16 bytes long.
 Data: <   &#222;|           > 20 20 99 DE 7C 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000027CDE992020, 40 bytes long.
 Data: < &#215; &#222;|      &#222;|   > 90 D7 98 DE 7C 02 00 00 10 05 99 DE 7C 02 00 00 
{74} normal block at 0x0000027CDE98D650, 16 bytes long.
 Data: <  )#            > 80 EA 29 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027CDE98E140, 16 bytes long.
 Data: <@ )#            > 40 E9 29 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027CDE98D5B0, 16 bytes long.
 Data: < W&#            > F8 57 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027CDE98E050, 16 bytes long.
 Data: <&#216;W&#            > D8 57 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027CDE98E280, 16 bytes long.
 Data: <P &#            > 50 04 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027CDE98D600, 16 bytes long.
 Data: <0 &#            > 30 04 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027CDE98D920, 16 bytes long.
 Data: <  &#            > E0 02 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027CDE98DB00, 16 bytes long.
 Data: <  &#            > 10 04 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027CDE98DA10, 16 bytes long.
 Data: <p &#            > 70 04 26 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027CDE98DE20, 16 bytes long.
 Data: < &#192;$#            > 18 C0 24 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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