Task 38602054

Name JNK1_A10_A16_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND5720_0
Workunit 31556522
Created 9 Apr 2026, 20:47:40 UTC
Sent 9 Apr 2026, 20:47:46 UTC
Report deadline 14 Apr 2026, 20:47:46 UTC
Received 10 Apr 2026, 4:26:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 4 hours 1 min 43 sec
CPU time 3 hours 40 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.37 MB
Peak swap size 13.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:24:22 (15064): wrapper (7.9.26016): starting
20:24:22 (15064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A16_0.pdb
QB_A10_A16_0.xml
QB_A10_A16.inpcrd
QB_A10_A16_input.yaml
QB_A10_A16.pdb
QB_A10_A16.prmtop
QB_A10_A16_sys.xml
run.bat
run.sh
20:24:24 (15064): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:24 (15064): 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\32\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\32\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
00:25:13 (15064): C:/Windows/system32/cmd.exe exited; CPU time 13211.296875
00:25:13 (15064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 325783935 bytes.
Dumping objects ->
{3835270} normal block at 0x00000192BFF6DFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000192BE224BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000192BE224A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000192BE2248B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000192BE224A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000192BFFB5900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000192BE289FD0, 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) : {3835181} normal block at 0x00000192BE21DA20, 8 bytes long.
 Data: <   &#190;&#146;   > 00 00 1F BE 92 01 00 00 
{3834563} normal block at 0x00000192BE28A650, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000192BE21D9D0, 8 bytes long.
 Data: < 9 &#192;&#146;   > 80 39 01 C0 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000192BE2112F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000192BE2117D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000192BE225C40, 16 bytes long.
 Data: <xe"&#190;&#146;           > 78 65 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000192BE225380, 16 bytes long.
 Data: <Pe"&#190;&#146;           > 50 65 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000192BE2207C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000192BE226140, 16 bytes long.
 Data: <(e"&#190;&#146;           > 28 65 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192BE2259C0, 16 bytes long.
 Data: < e"&#190;&#146;           > 00 65 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192BE2256F0, 16 bytes long.
 Data: <&#216;d"&#190;&#146;           > D8 64 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192BE225D30, 16 bytes long.
 Data: <&#176;d"&#190;&#146;           > B0 64 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192BE224CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000192BE225EC0, 16 bytes long.
 Data: <  !&#190;&#146;           > 98 16 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000192BE221660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000192BE2252E0, 16 bytes long.
 Data: <p !&#190;&#146;           > 70 16 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192BE225510, 16 bytes long.
 Data: <H !&#190;&#146;           > 48 16 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192BE225920, 16 bytes long.
 Data: <  !&#190;&#146;           > 20 16 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192BE225970, 16 bytes long.
 Data: <&#248; !&#190;&#146;           > F8 15 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192BE225BF0, 16 bytes long.
 Data: <&#208; !&#190;&#146;           > D0 15 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192BE226190, 16 bytes long.
 Data: <&#168; !&#190;&#146;           > A8 15 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000192BE221360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000192BE2261E0, 16 bytes long.
 Data: <  !&#190;&#146;           > 80 15 21 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192BE211580, 320 bytes long.
 Data: <&#224;a"&#190;&#146;   ` "&#190;&#146;   > E0 61 22 BE 92 01 00 00 60 13 22 BE 92 01 00 00 
{274} normal block at 0x00000192BE2256A0, 16 bytes long.
 Data: < d"&#190;&#146;           > 90 64 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192BE2260F0, 16 bytes long.
 Data: <hd"&#190;&#146;           > 68 64 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000192BE221540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000192BE225E70, 16 bytes long.
 Data: <@d"&#190;&#146;           > 40 64 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000192BE221420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000192BE2254C0, 16 bytes long.
 Data: < c"&#190;&#146;           > 88 63 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192BE225BA0, 16 bytes long.
 Data: <`c"&#190;&#146;           > 60 63 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192BE225470, 16 bytes long.
 Data: <8c"&#190;&#146;           > 38 63 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192BE225AB0, 16 bytes long.
 Data: < c"&#190;&#146;           > 10 63 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192BE225A60, 16 bytes long.
 Data: <&#232;b"&#190;&#146;           > E8 62 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192BE225B50, 16 bytes long.
 Data: <&#192;b"&#190;&#146;           > C0 62 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192BE225790, 16 bytes long.
 Data: < F"&#190;&#146;           > 80 46 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192BE224680, 40 bytes long.
 Data: < W"&#190;&#146;    Y&#251;&#191;&#146;   > 90 57 22 BE 92 01 00 00 00 59 FB BF 92 01 00 00 
{260} normal block at 0x00000192BE225330, 16 bytes long.
 Data: <&#160;b"&#190;&#146;           > A0 62 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192BE225E20, 16 bytes long.
 Data: <xb"&#190;&#146;           > 78 62 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000192BE2214E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000192BE225B00, 16 bytes long.
 Data: <Pb"&#190;&#146;           > 50 62 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000192BE226250, 992 bytes long.
 Data: < ["&#190;&#146;   &#224; "&#190;&#146;   > 00 5B 22 BE 92 01 00 00 E0 14 22 BE 92 01 00 00 
{92} normal block at 0x00000192BE220C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000192BE21D5C0, 16 bytes long.
 Data: <  "&#190;&#146;           > 90 06 22 BE 92 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000192BE220690, 40 bytes long.
 Data: <&#192;&#213;!&#190;&#146;   @ "&#190;&#146;   > C0 D5 21 BE 92 01 00 00 40 0C 22 BE 92 01 00 00 
{69} normal block at 0x00000192BE21DAC0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000192BE21D610, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192BE21D110, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192BE21D0C0, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192BE21D7F0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192BE21D070, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192BE21D430, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192BE21D930, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192BE21D8E0, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192BE21D750, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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