Task 38630376

Name JNK1_RE_A10_A07_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-3-6-RND4982_0
Workunit 31579667
Created 25 Apr 2026, 12:41:01 UTC
Sent 25 Apr 2026, 12:41:11 UTC
Report deadline 30 Apr 2026, 12:41:11 UTC
Received 26 Apr 2026, 10:48:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 26 min 5 sec
CPU time 3 hours 10 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.70 MB
Peak swap size 8.41 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:22:25 (34416): wrapper (7.9.26016): starting
09:22:25 (34416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
09:22:26 (34416): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:22:26 (34416): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
12:47:55 (34416): C:/Windows/system32/cmd.exe exited; CPU time 11428.031250
12:47:55 (34416): 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: 213200999 bytes.
Dumping objects ->
{3835280} normal block at 0x00000241C03DD650, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x00000241C03DD490, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x00000241BE695440, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x00000241BE695050, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x00000241BE694FE0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x00000241C042BCE0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x00000241C043F000, 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) : {3835191} normal block at 0x00000241BE68DA60, 8 bytes long.
 Data: <  &#210;&#190;A   > 00 00 D2 BE 41 02 00 00 
{3834568} normal block at 0x00000241C043F580, 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 0x00000241BE68E2D0, 8 bytes long.
 Data: <&#160;FH&#192;A   > A0 46 48 C0 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000241BE6812A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000241BE682040, 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 0x00000241BE6967C0, 16 bytes long.
 Data: < mi&#190;A           > 88 6D 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000241BE6960E0, 16 bytes long.
 Data: <`mi&#190;A           > 60 6D 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000241BE6902D0, 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 0x00000241BE6964A0, 16 bytes long.
 Data: <8mi&#190;A           > 38 6D 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000241BE696720, 16 bytes long.
 Data: < mi&#190;A           > 10 6D 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000241BE6969A0, 16 bytes long.
 Data: <&#232;li&#190;A           > E8 6C 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000241BE695C80, 16 bytes long.
 Data: <&#192;li&#190;A           > C0 6C 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000241BE695590, 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 0x00000241BE6961D0, 16 bytes long.
 Data: < &#245;g&#190;A           > 08 F5 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000241BE68FF70, 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 0x00000241BE696540, 16 bytes long.
 Data: <&#224;&#244;g&#190;A           > E0 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000241BE695D20, 16 bytes long.
 Data: <&#184;&#244;g&#190;A           > B8 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000241BE696900, 16 bytes long.
 Data: < &#244;g&#190;A           > 90 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000241BE696950, 16 bytes long.
 Data: <h&#244;g&#190;A           > 68 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000241BE696130, 16 bytes long.
 Data: <@&#244;g&#190;A           > 40 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000241BE696400, 16 bytes long.
 Data: < &#244;g&#190;A           > 18 F4 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000241BE68FDF0, 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 0x00000241BE696770, 16 bytes long.
 Data: <&#240;&#243;g&#190;A           > F0 F3 67 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000241BE67F3F0, 320 bytes long.
 Data: <pgi&#190;A   &#240;&#253;h&#190;A   > 70 67 69 BE 41 02 00 00 F0 FD 68 BE 41 02 00 00 
{277} normal block at 0x00000241BE6966D0, 16 bytes long.
 Data: <&#160;li&#190;A           > A0 6C 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000241BE696090, 16 bytes long.
 Data: <xli&#190;A           > 78 6C 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000241BE68FAF0, 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 0x00000241BE696180, 16 bytes long.
 Data: <Pli&#190;A           > 50 6C 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000241BE68FFD0, 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 0x00000241BE696220, 16 bytes long.
 Data: < ki&#190;A           > 98 6B 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000241BE6963B0, 16 bytes long.
 Data: <pki&#190;A           > 70 6B 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000241BE696810, 16 bytes long.
 Data: <Hki&#190;A           > 48 6B 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000241BE695CD0, 16 bytes long.
 Data: < ki&#190;A           > 20 6B 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000241BE695FF0, 16 bytes long.
 Data: <&#248;ji&#190;A           > F8 6A 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000241BE695C30, 16 bytes long.
 Data: <&#208;ji&#190;A           > D0 6A 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000241BE696040, 16 bytes long.
 Data: < Ri&#190;A           > 80 52 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000241BE695280, 40 bytes long.
 Data: <@`i&#190;A   &#224;&#188;B&#192;A   > 40 60 69 BE 41 02 00 00 E0 BC 42 C0 41 02 00 00 
{263} normal block at 0x00000241BE696630, 16 bytes long.
 Data: <&#176;ji&#190;A           > B0 6A 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000241BE696360, 16 bytes long.
 Data: < ji&#190;A           > 88 6A 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000241BE68F8B0, 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 0x00000241BE695B90, 16 bytes long.
 Data: <`ji&#190;A           > 60 6A 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000241BE696A60, 992 bytes long.
 Data: < [i&#190;A   &#176;&#248;h&#190;A   > 90 5B 69 BE 41 02 00 00 B0 F8 68 BE 41 02 00 00 
{95} normal block at 0x00000241BE68F850, 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 0x00000241BE68E0A0, 16 bytes long.
 Data: <0 i&#190;A           > 30 0F 69 BE 41 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000241BE690F30, 40 bytes long.
 Data: <&#160;&#224;h&#190;A   P&#248;h&#190;A   > A0 E0 68 BE 41 02 00 00 50 F8 68 BE 41 02 00 00 
{72} normal block at 0x00000241BE68DE70, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000241BE68D5B0, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000241BE68DFB0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000241BE68DD30, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000241BE68DE20, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000241BE68D600, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000241BE68D740, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000241BE68E190, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000241BE68D420, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000241BE68DA10, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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