Task 38628186

Name JNK1_RE_A15_A20_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND3432_1
Workunit 31577866
Created 24 Apr 2026, 16:44:29 UTC
Sent 24 Apr 2026, 16:44:46 UTC
Report deadline 29 Apr 2026, 16:44:46 UTC
Received 25 Apr 2026, 9:21:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 3 hours 45 min 54 sec
CPU time 3 hours 32 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.89 MB
Peak swap size 12.97 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:16:22 (8464): wrapper (7.9.26016): starting
00:16:22 (8464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
00:16:23 (8464): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:16:23 (8464): 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\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 'C:\ProgramData\BOINC\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
04:01:41 (8464): C:/Windows/system32/cmd.exe exited; CPU time 12767.390625
04:01:41 (8464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 156461563 bytes.
Dumping objects ->
{3835566} normal block at 0x00000219267A3960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000219267A3B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000219267A3810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000219267A3880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000219267A3B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x00000219284976F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002192678B700, 235 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) : {3835477} normal block at 0x000002192679D710, 8 bytes long.
 Data: <  &#183;&    > 00 00 B7 26 19 02 00 00 
{3834701} normal block at 0x000002192678B5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002192679CEA0, 8 bytes long.
 Data: <&#176;&#212;x&    > B0 D4 78 26 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000219267915E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002192678E660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000219267A47D0, 16 bytes long.
 Data: <&#168;Zz&            > A8 5A 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219267A4780, 16 bytes long.
 Data: < Zz&            > 80 5A 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219267A0740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000219267A5040, 16 bytes long.
 Data: <XZz&            > 58 5A 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000219267A4BE0, 16 bytes long.
 Data: <0Zz&            > 30 5A 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219267A4500, 16 bytes long.
 Data: < Zz&            > 08 5A 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219267A49B0, 16 bytes long.
 Data: <&#224;Yz&            > E0 59 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002192678C420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000219267A46E0, 16 bytes long.
 Data: <&#248;&#254;x&            > F8 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219267A0500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000219267A4AF0, 16 bytes long.
 Data: <&#208;&#254;x&            > D0 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219267A4960, 16 bytes long.
 Data: <&#168;&#254;x&            > A8 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219267A4F50, 16 bytes long.
 Data: < &#254;x&            > 80 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219267A44B0, 16 bytes long.
 Data: <X&#254;x&            > 58 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219267A4410, 16 bytes long.
 Data: <0&#254;x&            > 30 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000219267A4690, 16 bytes long.
 Data: < &#254;x&            > 08 FE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219267A0020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000219267A4C30, 16 bytes long.
 Data: <&#224;&#253;x&            > E0 FD 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002192678FDE0, 320 bytes long.
 Data: <0Lz&      z&    > 30 4C 7A 26 19 02 00 00 20 00 7A 26 19 02 00 00 
{272} normal block at 0x00000219267A4730, 16 bytes long.
 Data: <&#192;Yz&            > C0 59 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000219267A4FF0, 16 bytes long.
 Data: < Yz&            > 98 59 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219267A0E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000219267A43C0, 16 bytes long.
 Data: <pYz&            > 70 59 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000219267A0980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000219267A4820, 16 bytes long.
 Data: <&#184;Xz&            > B8 58 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219267A4550, 16 bytes long.
 Data: < Xz&            > 90 58 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000219267A5310, 16 bytes long.
 Data: <hXz&            > 68 58 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219267A4EB0, 16 bytes long.
 Data: <@Xz&            > 40 58 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219267A45F0, 16 bytes long.
 Data: < Xz&            > 18 58 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000219267A45A0, 16 bytes long.
 Data: <&#240;Wz&            > F0 57 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000219267A4910, 16 bytes long.
 Data: <&#208;&#224;x&            > D0 E0 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002192678E0D0, 40 bytes long.
 Data: < Iz&    &#240;vI(    > 10 49 7A 26 19 02 00 00 F0 76 49 28 19 02 00 00 
{258} normal block at 0x00000219267A4FA0, 16 bytes long.
 Data: <&#208;Wz&            > D0 57 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000219267A4640, 16 bytes long.
 Data: <&#168;Wz&            > A8 57 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000219267A0380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000219267A5220, 16 bytes long.
 Data: < Wz&            > 80 57 7A 26 19 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000219267A5780, 992 bytes long.
 Data: < Rz&      z&    > 20 52 7A 26 19 02 00 00 80 03 7A 26 19 02 00 00 
{90} normal block at 0x00000219267A0440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002192679CD60, 16 bytes long.
 Data: <0&#174;x&            > 30 AE 78 26 19 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002192678AE30, 40 bytes long.
 Data: <`&#205;y&    @ z&    > 60 CD 79 26 19 02 00 00 40 04 7A 26 19 02 00 00 
{67} normal block at 0x000002192679CF90, 16 bytes long.
 Data: < &#234;9 &#246;           > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002192679D670, 16 bytes long.
 Data: <@&#233;9 &#246;           > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002192679CD10, 16 bytes long.
 Data: <&#248;W6 &#246;           > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002192679D120, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002192679D080, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002192679CC70, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002192679D300, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002192679D620, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002192679D5D0, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002192679D2B0, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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