Task 38582333

Name JNK1_A19_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND4114_0
Workunit 31546658
Created 13 Dec 2025, 2:02:43 UTC
Sent 13 Dec 2025, 2:02:47 UTC
Report deadline 18 Dec 2025, 2:02:47 UTC
Received 13 Dec 2025, 13:33:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 3 hours 57 min 25 sec
CPU time 2 hours 57 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,624.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.08 MB
Peak swap size 12.95 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:32:19 (57696): wrapper (7.9.26016): starting
03:32:19 (57696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A12_0.pdb
QB_A19_A12_0.xml
QB_A19_A12_equil.pdb
QB_A19_A12.inpcrd
QB_A19_A12_input.yaml
QB_A19_A12_mdlambda.pdb
QB_A19_A12_min.pdb
QB_A19_A12_npt.pdb
QB_A19_A12_out_merged_nowater.pdb
QB_A19_A12.pdb
QB_A19_A12.prmtop
QB_A19_A12_sys.xml
QB_A19_A12_therm.pdb
run.bat
run.sh
03:32:22 (57696): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:32:22 (57696): 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\6\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\6\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
07:29:00 (57696): C:/Windows/system32/cmd.exe exited; CPU time 10666.437500
07:29:00 (57696): 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: 235856715 bytes.
Dumping objects ->
{3835309} normal block at 0x0000021382ADD230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021382ADCD60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000021382ADD070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000021380E24CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000021380E24730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000021382B2AF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000021382B3E620, 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) : {3835220} normal block at 0x0000021380E1DE80, 8 bytes long.
 Data: <  &#217;     > 00 00 D9 80 13 02 00 00 
{3834573} normal block at 0x0000021382B3EDB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021380E1D3E0, 8 bytes long.
 Data: <p&#216;&#224;     > 70 D8 E0 80 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021380E108E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021380E12300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021380E26060, 16 bytes long.
 Data: <(f&#226;             > 28 66 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021380E25840, 16 bytes long.
 Data: < f&#226;             > 00 66 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021380E215F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021380E25A20, 16 bytes long.
 Data: <&#216;e&#226;             > D8 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021380E25890, 16 bytes long.
 Data: <&#176;e&#226;             > B0 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021380E257A0, 16 bytes long.
 Data: < e&#226;             > 88 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021380E25570, 16 bytes long.
 Data: <`e&#226;             > 60 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021380E24810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021380E261F0, 16 bytes long.
 Data: <  &#225;             > 88 16 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021380E213B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021380E25390, 16 bytes long.
 Data: <` &#225;             > 60 16 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021380E26150, 16 bytes long.
 Data: <8 &#225;             > 38 16 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021380E26290, 16 bytes long.
 Data: <  &#225;             > 10 16 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021380E25610, 16 bytes long.
 Data: <&#232; &#225;             > E8 15 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021380E26100, 16 bytes long.
 Data: <&#192; &#225;             > C0 15 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021380E25B60, 16 bytes long.
 Data: <  &#225;             > 98 15 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021380E211D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021380E261A0, 16 bytes long.
 Data: <p &#225;             > 70 15 E1 80 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021380E11570, 320 bytes long.
 Data: <&#160;a&#226;     &#208; &#226;     > A0 61 E2 80 13 02 00 00 D0 11 E2 80 13 02 00 00 
{275} normal block at 0x0000021380E25F20, 16 bytes long.
 Data: <@e&#226;             > 40 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021380E25CF0, 16 bytes long.
 Data: < e&#226;             > 18 65 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021380E210B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021380E25AC0, 16 bytes long.
 Data: <&#240;d&#226;             > F0 64 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021380E21230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021380E254D0, 16 bytes long.
 Data: <8d&#226;             > 38 64 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021380E25D40, 16 bytes long.
 Data: < d&#226;             > 10 64 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021380E26240, 16 bytes long.
 Data: <&#232;c&#226;             > E8 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021380E25DE0, 16 bytes long.
 Data: <&#192;c&#226;             > C0 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021380E25430, 16 bytes long.
 Data: < c&#226;             > 98 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021380E25B10, 16 bytes long.
 Data: <pc&#226;             > 70 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021380E25340, 16 bytes long.
 Data: <pL&#226;             > 70 4C E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021380E24C70, 40 bytes long.
 Data: <@S&#226;     @&#175;&#178;&#130;    > 40 53 E2 80 13 02 00 00 40 AF B2 82 13 02 00 00 
{261} normal block at 0x0000021380E258E0, 16 bytes long.
 Data: <Pc&#226;             > 50 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021380E260B0, 16 bytes long.
 Data: <(c&#226;             > 28 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021380E20BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021380E25D90, 16 bytes long.
 Data: < c&#226;             > 00 63 E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021380E26300, 992 bytes long.
 Data: < ]&#226;     &#208; &#226;     > 90 5D E2 80 13 02 00 00 D0 0B E2 80 13 02 00 00 
{93} normal block at 0x0000021380E208D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021380E1D1B0, 16 bytes long.
 Data: < K&#226;             > 20 4B E2 80 13 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021380E24B20, 40 bytes long.
 Data: <&#176;&#209;&#225;     &#208; &#226;     > B0 D1 E1 80 13 02 00 00 D0 08 E2 80 13 02 00 00 
{70} normal block at 0x0000021380E1D070, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021380E1D340, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021380E1D020, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021380E1D2F0, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021380E1D250, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021380E1DBB0, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021380E1DB10, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021380E1DAC0, 16 bytes long.
 Data: <   Q&#247;           > 10 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021380E1D110, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021380E1D6B0, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 1A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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