Task 38582979

Name JNK1_A16_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND4118_0
Workunit 31547195
Created 13 Dec 2025, 16:18:09 UTC
Sent 13 Dec 2025, 16:18:11 UTC
Report deadline 18 Dec 2025, 16:18:11 UTC
Received 13 Dec 2025, 19:23:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 2 hours 59 min 14 sec
CPU time 2 hours 56 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.43 MB
Peak swap size 13.09 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:20:54 (28040): wrapper (7.9.26016): starting
17:20:54 (28040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
17:20:56 (28040): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:56 (28040): 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:\DataBOINC\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 'C:\DataBOINC\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.
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
20:19:20 (28040): C:/Windows/system32/cmd.exe exited; CPU time 10568.281250
20:19:20 (28040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 189137293 bytes.
Dumping objects ->
{3835603} normal block at 0x000001F95A759620, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835592} normal block at 0x000001F95C4967A0, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835581} normal block at 0x000001F95C495C00, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835570} normal block at 0x000001F95C496DA0, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835559} normal block at 0x000001F95C4966E0, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835528} normal block at 0x000001F95A759F50, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835517} normal block at 0x000001F95C45F180, 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) : {3835514} normal block at 0x000001F95A72E2F0, 8 bytes long.
 Data: <  mZ&#249;   > 00 00 6D 5A F9 01 00 00 
{3834714} normal block at 0x000001F95C45F2E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F95A72D440, 8 bytes long.
 Data: <@&#217;qZ&#249;   > 40 D9 71 5A F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F95A720FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F95A721EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F95A735E90, 16 bytes long.
 Data: <&#168;nsZ&#249;           > A8 6E 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F95A736660, 16 bytes long.
 Data: < nsZ&#249;           > 80 6E 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F95A72FC10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F95A736AC0, 16 bytes long.
 Data: <XnsZ&#249;           > 58 6E 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F95A7364D0, 16 bytes long.
 Data: <0nsZ&#249;           > 30 6E 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F95A7367A0, 16 bytes long.
 Data: < nsZ&#249;           > 08 6E 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F95A7361B0, 16 bytes long.
 Data: <&#224;msZ&#249;           > E0 6D 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F95A734600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F95A7369D0, 16 bytes long.
 Data: <x	rZ&#249;           > 78 09 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F95A730330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F95A736750, 16 bytes long.
 Data: <P	rZ&#249;           > 50 09 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F95A736160, 16 bytes long.
 Data: <(	rZ&#249;           > 28 09 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F95A736980, 16 bytes long.
 Data: < 	rZ&#249;           > 00 09 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F95A735E40, 16 bytes long.
 Data: <&#216; rZ&#249;           > D8 08 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F95A736070, 16 bytes long.
 Data: <&#176; rZ&#249;           > B0 08 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F95A735D50, 16 bytes long.
 Data: <  rZ&#249;           > 88 08 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F95A7305D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F95A735DA0, 16 bytes long.
 Data: <` rZ&#249;           > 60 08 72 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F95A720860, 320 bytes long.
 Data: <&#160;]sZ&#249;   &#208; sZ&#249;   > A0 5D 73 5A F9 01 00 00 D0 05 73 5A F9 01 00 00 
{277} normal block at 0x000001F95A736390, 16 bytes long.
 Data: <&#192;msZ&#249;           > C0 6D 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F95A736020, 16 bytes long.
 Data: < msZ&#249;           > 98 6D 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F95A72FC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F95A736930, 16 bytes long.
 Data: <pmsZ&#249;           > 70 6D 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F95A730510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F95A735C10, 16 bytes long.
 Data: <&#184;lsZ&#249;           > B8 6C 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F95A735BC0, 16 bytes long.
 Data: < lsZ&#249;           > 90 6C 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F95A7367F0, 16 bytes long.
 Data: <hlsZ&#249;           > 68 6C 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F95A7368E0, 16 bytes long.
 Data: <@lsZ&#249;           > 40 6C 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F95A735FD0, 16 bytes long.
 Data: < lsZ&#249;           > 18 6C 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F95A735EE0, 16 bytes long.
 Data: <&#240;ksZ&#249;           > F0 6B 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F95A736840, 16 bytes long.
 Data: <&#176;DsZ&#249;           > B0 44 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F95A7344B0, 40 bytes long.
 Data: <@hsZ&#249;   P&#159;uZ&#249;   > 40 68 73 5A F9 01 00 00 50 9F 75 5A F9 01 00 00 
{263} normal block at 0x000001F95A736250, 16 bytes long.
 Data: <&#208;ksZ&#249;           > D0 6B 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F95A7362F0, 16 bytes long.
 Data: <&#168;ksZ&#249;           > A8 6B 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F95A730270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F95A735F30, 16 bytes long.
 Data: < ksZ&#249;           > 80 6B 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F95A736B80, 992 bytes long.
 Data: <0_sZ&#249;   p sZ&#249;   > 30 5F 73 5A F9 01 00 00 70 02 73 5A F9 01 00 00 
{95} normal block at 0x000001F95A72FB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F95A72DE40, 16 bytes long.
 Data: < EsZ&#249;           > 20 45 73 5A F9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F95A734520, 40 bytes long.
 Data: <@&#222;rZ&#249;   P&#251;rZ&#249;   > 40 DE 72 5A F9 01 00 00 50 FB 72 5A F9 01 00 00 
{72} normal block at 0x000001F95A72E390, 16 bytes long.
 Data: < &#234;.&#190;&#246;           > 80 EA 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F95A72D580, 16 bytes long.
 Data: <@&#233;.&#190;&#246;           > 40 E9 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F95A72D5D0, 16 bytes long.
 Data: <&#248;W+&#190;&#246;           > F8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F95A72D7B0, 16 bytes long.
 Data: <&#216;W+&#190;&#246;           > D8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F95A72DDF0, 16 bytes long.
 Data: <P +&#190;&#246;           > 50 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F95A72DEE0, 16 bytes long.
 Data: <0 +&#190;&#246;           > 30 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F95A72E020, 16 bytes long.
 Data: <&#224; +&#190;&#246;           > E0 02 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F95A72E340, 16 bytes long.
 Data: <  +&#190;&#246;           > 10 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F95A72DD00, 16 bytes long.
 Data: <p +&#190;&#246;           > 70 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F95A72D9E0, 16 bytes long.
 Data: < &#192;)&#190;&#246;           > 18 C0 29 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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