Task 38582770

Name JNK1_A24_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND6504_0
Workunit 31547031
Created 13 Dec 2025, 11:33:24 UTC
Sent 13 Dec 2025, 11:33:25 UTC
Report deadline 18 Dec 2025, 11:33:25 UTC
Received 13 Dec 2025, 21:19:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 6 hours 10 min
CPU time 5 hours 44 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.36 MB
Peak swap size 13.14 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:05:08 (32928): wrapper (7.9.26016): starting
07:05:08 (32928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
07:05:10 (32928): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:05:10 (32928): 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\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:\ProgramData\BOINC\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
13:16:46 (32928): C:/Windows/system32/cmd.exe exited; CPU time 20657.515625
13:16:46 (32928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 355681101 bytes.
Dumping objects ->
{3835312} normal block at 0x0000025D17B692A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000025D17B68A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000025D17B69000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000025D15E44BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000025D15E44B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000025D17B75C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000025D17B8ECB0, 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) : {3835223} normal block at 0x0000025D15E3DA60, 8 bytes long.
 Data: <  &#218; ]   > 00 00 DA 15 5D 02 00 00 
{3834575} normal block at 0x0000025D17B8F0D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025D15E3CED0, 8 bytes long.
 Data: < &#214;&#226; ]   > 00 D6 E2 15 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025D15E314C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025D15E2EF00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025D15E461E0, 16 bytes long.
 Data: <xe&#228; ]           > 78 65 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D15E45600, 16 bytes long.
 Data: <Pe&#228; ]           > 50 65 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025D15E415A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025D15E45290, 16 bytes long.
 Data: <(e&#228; ]           > 28 65 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D15E45DD0, 16 bytes long.
 Data: < e&#228; ]           > 00 65 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025D15E45D80, 16 bytes long.
 Data: <&#216;d&#228; ]           > D8 64 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D15E45D30, 16 bytes long.
 Data: <&#176;d&#228; ]           > B0 64 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D15E44A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025D15E455B0, 16 bytes long.
 Data: <  &#227; ]           > 88 13 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D15E40CA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025D15E46190, 16 bytes long.
 Data: <` &#227; ]           > 60 13 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025D15E460A0, 16 bytes long.
 Data: <8 &#227; ]           > 38 13 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D15E45B00, 16 bytes long.
 Data: <  &#227; ]           > 10 13 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D15E460F0, 16 bytes long.
 Data: <&#232; &#227; ]           > E8 12 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D15E459C0, 16 bytes long.
 Data: <&#192; &#227; ]           > C0 12 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D15E45790, 16 bytes long.
 Data: <  &#227; ]           > 98 12 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D15E40E20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000025D15E45970, 16 bytes long.
 Data: <p &#227; ]           > 70 12 E3 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025D15E31270, 320 bytes long.
 Data: <pY&#228; ]     &#228; ]   > 70 59 E4 15 5D 02 00 00 20 0E E4 15 5D 02 00 00 
{276} normal block at 0x0000025D15E45A60, 16 bytes long.
 Data: < d&#228; ]           > 90 64 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D15E45F60, 16 bytes long.
 Data: <hd&#228; ]           > 68 64 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D15E40940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025D15E45650, 16 bytes long.
 Data: <@d&#228; ]           > 40 64 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D15E40AC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025D15E458D0, 16 bytes long.
 Data: < c&#228; ]           > 88 63 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D15E45C90, 16 bytes long.
 Data: <`c&#228; ]           > 60 63 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D15E45880, 16 bytes long.
 Data: <8c&#228; ]           > 38 63 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D15E45C40, 16 bytes long.
 Data: < c&#228; ]           > 10 63 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D15E45470, 16 bytes long.
 Data: <&#232;b&#228; ]           > E8 62 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D15E45BA0, 16 bytes long.
 Data: <&#192;b&#228; ]           > C0 62 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D15E45CE0, 16 bytes long.
 Data: < I&#228; ]           > 90 49 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025D15E44990, 40 bytes long.
 Data: <&#224;\&#228; ]    \&#183; ]   > E0 5C E4 15 5D 02 00 00 00 5C B7 17 5D 02 00 00 
{262} normal block at 0x0000025D15E45560, 16 bytes long.
 Data: <&#160;b&#228; ]           > A0 62 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D15E457E0, 16 bytes long.
 Data: <xb&#228; ]           > 78 62 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D15E41600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025D15E45AB0, 16 bytes long.
 Data: <Pb&#228; ]           > 50 62 E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D15E46250, 992 bytes long.
 Data: <&#176;Z&#228; ]     &#228; ]   > B0 5A E4 15 5D 02 00 00 00 16 E4 15 5D 02 00 00 
{94} normal block at 0x0000025D15E41480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025D15E3D1A0, 16 bytes long.
 Data: <0L&#228; ]           > 30 4C E4 15 5D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025D15E44C30, 40 bytes long.
 Data: <&#160;&#209;&#227; ]     &#228; ]   > A0 D1 E3 15 5D 02 00 00 80 14 E4 15 5D 02 00 00 
{71} normal block at 0x0000025D15E3D6F0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025D15E3D150, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025D15E3D6A0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025D15E3D920, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025D15E3D560, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D15E3CE80, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D15E3D880, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D15E3DB50, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D15E3CF70, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D15E3D600, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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