Task 38610655

Name JNK1_A01_A10_r0_1-QUICO_ATM_OpenFF_JNK1-2-6-RND5759_1
Workunit 31563484
Created 15 Apr 2026, 11:52:21 UTC
Sent 15 Apr 2026, 11:53:30 UTC
Report deadline 20 Apr 2026, 11:53:30 UTC
Received 15 Apr 2026, 14:52:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651565
Run time 2 hours 40 min 21 sec
CPU time 2 hours 39 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,072.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 764.32 MB
Peak swap size 10.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:12:17 (16752): wrapper (7.9.26016): starting
08:12:17 (16752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
08:12:19 (16752): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:12:19 (16752): 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
10:51:57 (16752): C:/Windows/system32/cmd.exe exited; CPU time 9555.937500
10:51:57 (16752): 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: 243824335 bytes.
Dumping objects ->
{3835542} normal block at 0x00000190764E07D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x00000190764E1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000190764E0990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x00000190764E1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x00000190764E15D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x0000019076604D10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001907661ABB0, 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) : {3835453} normal block at 0x0000019072DA8F00, 8 bytes long.
 Data: <  2s    > 00 00 32 73 90 01 00 00 
{3834703} normal block at 0x000001907661AFD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000019072DA9AE0, 8 bytes long.
 Data: <&#176; &#223;r    > B0 99 DF 72 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000019072D974F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000019072D95800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000019072DB9730, 16 bytes long.
 Data: <&#184;&#166;&#219;r            > B8 A6 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019072DB9A50, 16 bytes long.
 Data: < &#166;&#219;r            > 90 A6 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019072DB3980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000019072DB9230, 16 bytes long.
 Data: <h&#166;&#219;r            > 68 A6 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019072DB9B40, 16 bytes long.
 Data: <@&#166;&#219;r            > 40 A6 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019072DB9BE0, 16 bytes long.
 Data: < &#166;&#219;r            > 18 A6 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019072DB9640, 16 bytes long.
 Data: <&#240;&#165;&#219;r            > F0 A5 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019072DCF4C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000019072DB9910, 16 bytes long.
 Data: <&#200;&#168;&#219;r            > C8 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019072DB38C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000019072DB9D20, 16 bytes long.
 Data: <&#160;&#168;&#219;r            > A0 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019072DB9550, 16 bytes long.
 Data: <x&#168;&#219;r            > 78 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019072DB95F0, 16 bytes long.
 Data: <P&#168;&#219;r            > 50 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019072DB9820, 16 bytes long.
 Data: <(&#168;&#219;r            > 28 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019072DB9690, 16 bytes long.
 Data: < &#168;&#219;r            > 00 A8 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019072DB9870, 16 bytes long.
 Data: <&#216;&#167;&#219;r            > D8 A7 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019072DB3680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000019072DB9E60, 16 bytes long.
 Data: <&#176;&#167;&#219;r            > B0 A7 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019072DBA7B0, 320 bytes long.
 Data: <`&#158;&#219;r     6&#219;r    > 60 9E DB 72 90 01 00 00 80 36 DB 72 90 01 00 00 
{281} normal block at 0x0000019072DB9B90, 16 bytes long.
 Data: <&#208;&#165;&#219;r            > D0 A5 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019072DB9CD0, 16 bytes long.
 Data: <&#168;&#165;&#219;r            > A8 A5 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019072DB3A40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000019072DB91E0, 16 bytes long.
 Data: < &#165;&#219;r            > 80 A5 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019072DB3260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000019072DBA040, 16 bytes long.
 Data: <&#200;&#164;&#219;r            > C8 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019072DB96E0, 16 bytes long.
 Data: <&#160;&#164;&#219;r            > A0 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019072DB97D0, 16 bytes long.
 Data: <x&#164;&#219;r            > 78 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019072DB9DC0, 16 bytes long.
 Data: <P&#164;&#219;r            > 50 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019072DB98C0, 16 bytes long.
 Data: <(&#164;&#219;r            > 28 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019072DB9C80, 16 bytes long.
 Data: < &#164;&#219;r            > 00 A4 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019072DB9AF0, 16 bytes long.
 Data: < &#242;&#220;r            > 90 F2 DC 72 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019072DCF290, 40 bytes long.
 Data: <&#240;&#154;&#219;r     M`v    > F0 9A DB 72 90 01 00 00 10 4D 60 76 90 01 00 00 
{267} normal block at 0x0000019072DB9190, 16 bytes long.
 Data: <&#224;&#163;&#219;r            > E0 A3 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019072DB9A00, 16 bytes long.
 Data: <&#184;&#163;&#219;r            > B8 A3 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019072DB34A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000019072DB9140, 16 bytes long.
 Data: < &#163;&#219;r            > 90 A3 DB 72 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019072DBA390, 992 bytes long.
 Data: <@&#145;&#219;r    &#160;4&#219;r    > 40 91 DB 72 90 01 00 00 A0 34 DB 72 90 01 00 00 
{99} normal block at 0x0000019072DB3140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000019072DA9540, 16 bytes long.
 Data: <P&#244;&#220;r            > 50 F4 DC 72 90 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000019072DCF450, 40 bytes long.
 Data: <@&#149;&#218;r    @1&#219;r    > 40 95 DA 72 90 01 00 00 40 31 DB 72 90 01 00 00 
{76} normal block at 0x0000019072DA8FF0, 16 bytes long.
 Data: < &#234;"?&#246;           > 80 EA 22 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000019072DA95E0, 16 bytes long.
 Data: <@&#233;"?&#246;           > 40 E9 22 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019072DA9220, 16 bytes long.
 Data: <&#248;W ?&#246;           > F8 57 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019072DA9450, 16 bytes long.
 Data: <&#216;W ?&#246;           > D8 57 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019072DA92C0, 16 bytes long.
 Data: <P  ?&#246;           > 50 04 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019072DA94A0, 16 bytes long.
 Data: <0  ?&#246;           > 30 04 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019072DA94F0, 16 bytes long.
 Data: <&#224;  ?&#246;           > E0 02 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019072DA9A90, 16 bytes long.
 Data: <   ?&#246;           > 10 04 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019072DA97C0, 16 bytes long.
 Data: <p  ?&#246;           > 70 04 1F 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019072DA9900, 16 bytes long.
 Data: < &#192; ?&#246;           > 18 C0 1D 3F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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