Task 38613544

Name JNK1_A10_A07_r0_1-QUICO_ATM_OpenFF_JNK1-2-6-RND2921_0
Workunit 31566008
Created 16 Apr 2026, 21:38:38 UTC
Sent 16 Apr 2026, 21:38:42 UTC
Report deadline 21 Apr 2026, 21:38:42 UTC
Received 17 Apr 2026, 4:47:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 5 hours 33 min 36 sec
CPU time 5 hours 33 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.29 MB
Peak swap size 6.83 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:17:48 (14344): wrapper (7.9.26016): starting
01:17:48 (14344): 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
01:17:49 (14344): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:49 (14344): 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
06:46:38 (14344): C:/Windows/system32/cmd.exe exited; CPU time 20016.500000
06:46:38 (14344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 265471817 bytes.
Dumping objects ->
{3835360} normal block at 0x00000207E7BA5340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000207E7BA52D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000207E7BA5110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x00000207E7BA56C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x00000207E7BA5180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x00000207E9739D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x00000207E7B9D3E0, 8 bytes long.
 Data: <  &#236;&#231;    > 00 00 EC E7 07 02 00 00 
{3833957} normal block at 0x00000207E7B9D4D0, 8 bytes long.
 Data: <&#160;&#214;&#184;&#231;    > A0 D6 B8 E7 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000207E7B915A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207E7B91880, 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 0x00000207E7BA5EA0, 16 bytes long.
 Data: < k&#186;&#231;            > 98 6B BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207E7BA6530, 16 bytes long.
 Data: <pk&#186;&#231;            > 70 6B BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207E7BA1610, 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 0x00000207E7BA6080, 16 bytes long.
 Data: <Hk&#186;&#231;            > 48 6B BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207E7BA64E0, 16 bytes long.
 Data: < k&#186;&#231;            > 20 6B BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207E7BA59F0, 16 bytes long.
 Data: <&#248;j&#186;&#231;            > F8 6A BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207E7BA6490, 16 bytes long.
 Data: <&#208;j&#186;&#231;            > D0 6A BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207E7BA5260, 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 0x00000207E7BA5FE0, 16 bytes long.
 Data: < &#237;&#184;&#231;            > 88 ED B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207E7BA0E90, 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 0x00000207E7BA5F90, 16 bytes long.
 Data: <`&#237;&#184;&#231;            > 60 ED B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207E7BA63F0, 16 bytes long.
 Data: <8&#237;&#184;&#231;            > 38 ED B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207E7BA5DB0, 16 bytes long.
 Data: < &#237;&#184;&#231;            > 10 ED B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207E7BA6300, 16 bytes long.
 Data: <&#232;&#236;&#184;&#231;            > E8 EC B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207E7BA62B0, 16 bytes long.
 Data: <&#192;&#236;&#184;&#231;            > C0 EC B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207E7BA5950, 16 bytes long.
 Data: < &#236;&#184;&#231;            > 98 EC B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207E7BA1430, 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 0x00000207E7BA59A0, 16 bytes long.
 Data: <p&#236;&#184;&#231;            > 70 EC B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207E7B8EC70, 320 bytes long.
 Data: <&#160;Y&#186;&#231;    0 &#186;&#231;    > A0 59 BA E7 07 02 00 00 30 14 BA E7 07 02 00 00 
{274} normal block at 0x00000207E7BA60D0, 16 bytes long.
 Data: <&#176;j&#186;&#231;            > B0 6A BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207E7BA5D60, 16 bytes long.
 Data: < j&#186;&#231;            > 88 6A BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207E7BA11F0, 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 0x00000207E7BA6170, 16 bytes long.
 Data: <`j&#186;&#231;            > 60 6A BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207E7BA0EF0, 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 0x00000207E7BA6260, 16 bytes long.
 Data: <&#168;i&#186;&#231;            > A8 69 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207E7BA6210, 16 bytes long.
 Data: < i&#186;&#231;            > 80 69 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207E7BA67B0, 16 bytes long.
 Data: <Xi&#186;&#231;            > 58 69 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207E7BA6350, 16 bytes long.
 Data: <0i&#186;&#231;            > 30 69 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207E7BA6030, 16 bytes long.
 Data: < i&#186;&#231;            > 08 69 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207E7BA65D0, 16 bytes long.
 Data: <&#224;h&#186;&#231;            > E0 68 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207E7BA5900, 16 bytes long.
 Data: < U&#186;&#231;            > 00 55 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207E7BA5500, 40 bytes long.
 Data: < Y&#186;&#231;      s&#233;    > 00 59 BA E7 07 02 00 00 20 9D 73 E9 07 02 00 00 
{260} normal block at 0x00000207E7BA58B0, 16 bytes long.
 Data: <&#192;h&#186;&#231;            > C0 68 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207E7BA5D10, 16 bytes long.
 Data: < h&#186;&#231;            > 98 68 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207E7BA13D0, 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 0x00000207E7BA63A0, 16 bytes long.
 Data: <ph&#186;&#231;            > 70 68 BA E7 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207E7BA6870, 992 bytes long.
 Data: <&#160;c&#186;&#231;    &#208; &#186;&#231;    > A0 63 BA E7 07 02 00 00 D0 13 BA E7 07 02 00 00 
{92} normal block at 0x00000207E7BA0DD0, 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 0x00000207E7B9DAC0, 16 bytes long.
 Data: < &#228;&#184;&#231;            > 20 E4 B8 E7 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000207E7B8E420, 40 bytes long.
 Data: <&#192;&#218;&#185;&#231;    &#208; &#186;&#231;    > C0 DA B9 E7 07 02 00 00 D0 0D BA E7 07 02 00 00 
{69} normal block at 0x00000207E7B9DD40, 16 bytes long.
 Data: < &#234;D &#246;           > 80 EA 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207E7B9D480, 16 bytes long.
 Data: <@&#233;D &#246;           > 40 E9 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207E7B9D840, 16 bytes long.
 Data: <&#248;WA &#246;           > F8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207E7B9D9D0, 16 bytes long.
 Data: <&#216;WA &#246;           > D8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207E7B9D610, 16 bytes long.
 Data: <P A &#246;           > 50 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207E7B9DDE0, 16 bytes long.
 Data: <0 A &#246;           > 30 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207E7B9D750, 16 bytes long.
 Data: <&#224; A &#246;           > E0 02 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207E7B9D200, 16 bytes long.
 Data: <  A &#246;           > 10 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207E7B9DD90, 16 bytes long.
 Data: <p A &#246;           > 70 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207E7B9D2A0, 16 bytes long.
 Data: < &#192;? &#246;           > 18 C0 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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