Task 38598770

Name JNK1_A13_A14_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND4975_0
Workunit 31553830
Created 8 Apr 2026, 12:02:57 UTC
Sent 8 Apr 2026, 12:03:24 UTC
Report deadline 13 Apr 2026, 12:03:24 UTC
Received 9 Apr 2026, 1:15:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621752
Run time 8 hours 31 min 15 sec
CPU time 8 hours 7 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.77 MB
Peak swap size 6.71 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:39:59 (149020): wrapper (7.9.26016): starting
18:39:59 (149020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
18:40:01 (149020): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:40:01 (149020): 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\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\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
03:13:28 (149020): C:/Windows/system32/cmd.exe exited; CPU time 29222.281250
03:13:28 (149020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 685406423 bytes.
Dumping objects ->
{3835647} normal block at 0x000001E92719C410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001E9254AAF10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835625} normal block at 0x000001E9254AAF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835614} normal block at 0x000001E9254AB450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x000001E9254AB530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835572} normal block at 0x000001E92719AD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x000001E9254E02E0, 140 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) : {3835558} normal block at 0x000001E92547E650, 8 bytes long.
 Data: <   %&#233;   > 00 00 8F 25 E9 01 00 00 
{3834744} normal block at 0x000001E9254DFFA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001E92547F2D0, 8 bytes long.
 Data: < &#218; '&#233;   > 00 DA 1E 27 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E925472070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E925473610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001E9254877A0, 16 bytes long.
 Data: <(&#135;H%&#233;           > 28 87 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E925487610, 16 bytes long.
 Data: < &#135;H%&#233;           > 00 87 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E925480FB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001E925487DE0, 16 bytes long.
 Data: <&#216;&#134;H%&#233;           > D8 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E925487C50, 16 bytes long.
 Data: <&#176;&#134;H%&#233;           > B0 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E925487160, 16 bytes long.
 Data: < &#134;H%&#233;           > 88 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E925487F20, 16 bytes long.
 Data: <`&#134;H%&#233;           > 60 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E925485EC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001E925487CA0, 16 bytes long.
 Data: <(&#190;F%&#233;           > 28 BE 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E925481610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001E925487520, 16 bytes long.
 Data: < &#190;F%&#233;           > 00 BE 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9254876B0, 16 bytes long.
 Data: <&#216;&#189;F%&#233;           > D8 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E925487D90, 16 bytes long.
 Data: <&#176;&#189;F%&#233;           > B0 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9254874D0, 16 bytes long.
 Data: < &#189;F%&#233;           > 88 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E925487480, 16 bytes long.
 Data: <`&#189;F%&#233;           > 60 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9254875C0, 16 bytes long.
 Data: <8&#189;F%&#233;           > 38 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E925481370, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{284} normal block at 0x000001E925487570, 16 bytes long.
 Data: < &#189;F%&#233;           > 10 BD 46 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E92546BD10, 320 bytes long.
 Data: <puH%&#233;   p H%&#233;   > 70 75 48 25 E9 01 00 00 70 13 48 25 E9 01 00 00 
{282} normal block at 0x000001E9254877F0, 16 bytes long.
 Data: <@&#134;H%&#233;           > 40 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E925487250, 16 bytes long.
 Data: < &#134;H%&#233;           > 18 86 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9254815B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001E925487430, 16 bytes long.
 Data: <&#240;&#133;H%&#233;           > F0 85 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9254817F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001E925487E30, 16 bytes long.
 Data: <8&#133;H%&#233;           > 38 85 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E925487890, 16 bytes long.
 Data: < &#133;H%&#233;           > 10 85 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9254872F0, 16 bytes long.
 Data: <&#232;&#132;H%&#233;           > E8 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E925488010, 16 bytes long.
 Data: <&#192;&#132;H%&#233;           > C0 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E925488060, 16 bytes long.
 Data: < &#132;H%&#233;           > 98 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9254879D0, 16 bytes long.
 Data: <p&#132;H%&#233;           > 70 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E925487C00, 16 bytes long.
 Data: <@[H%&#233;           > 40 5B 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E925485B40, 40 bytes long.
 Data: < |H%&#233;    &#173; '&#233;   > 00 7C 48 25 E9 01 00 00 10 AD 19 27 E9 01 00 00 
{268} normal block at 0x000001E925487750, 16 bytes long.
 Data: <P&#132;H%&#233;           > 50 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E925487200, 16 bytes long.
 Data: <(&#132;H%&#233;           > 28 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E925480A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001E925487F70, 16 bytes long.
 Data: < &#132;H%&#233;           > 00 84 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E925488400, 992 bytes long.
 Data: <p H%&#233;   p H%&#233;   > 70 7F 48 25 E9 01 00 00 70 0A 48 25 E9 01 00 00 
{100} normal block at 0x000001E9254816D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001E92547F280, 16 bytes long.
 Data: <`ZH%&#233;           > 60 5A 48 25 E9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001E925485A60, 40 bytes long.
 Data: < &#242;G%&#233;   &#208; H%&#233;   > 80 F2 47 25 E9 01 00 00 D0 16 48 25 E9 01 00 00 
{77} normal block at 0x000001E92547F0A0, 16 bytes long.
 Data: < &#234;&#198;	&#246;           > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E92547F000, 16 bytes long.
 Data: <@&#233;&#198;	&#246;           > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E92547EDD0, 16 bytes long.
 Data: <&#248;W&#195;	&#246;           > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E92547ECE0, 16 bytes long.
 Data: <&#216;W&#195;	&#246;           > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E92547EAB0, 16 bytes long.
 Data: <P &#195;	&#246;           > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E92547EA60, 16 bytes long.
 Data: <0 &#195;	&#246;           > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E92547F460, 16 bytes long.
 Data: <&#224; &#195;	&#246;           > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E92547ED80, 16 bytes long.
 Data: <  &#195;	&#246;           > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E92547F550, 16 bytes long.
 Data: <p &#195;	&#246;           > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E92547F230, 16 bytes long.
 Data: < &#192;&#193;	&#246;           > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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