Task 38627867

Name JNK1_RE_A15_A20_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND8035_0
Workunit 31577641
Created 24 Apr 2026, 13:50:03 UTC
Sent 24 Apr 2026, 13:50:19 UTC
Report deadline 29 Apr 2026, 13:50:19 UTC
Received 25 Apr 2026, 2:12:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 4 hours 10 min 17 sec
CPU time 4 hours 10 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.51 MB
Peak swap size 9.94 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:05:57 (21112): wrapper (7.9.26016): starting
17:05:57 (21112): 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
17:05:58 (21112): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:58 (21112): 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 'D:\BOINCData\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 'D:\BOINCData\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
21:08:57 (21112): C:/Windows/system32/cmd.exe exited; CPU time 15017.640625
21:08:57 (21112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 186572777 bytes.
Dumping objects ->
{3835219} normal block at 0x0000021FE00746F0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x0000021FE1E06AF0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x0000021FE1E06DF0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x0000021FE1E06F70, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x0000021FE1E06D30, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x0000021FE0074D10, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x0000021FE1DCEE10, 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) : {3835130} normal block at 0x0000021FE006D210, 8 bytes long.
 Data: <   &#224;    > 00 00 04 E0 1F 02 00 00 
{3834534} normal block at 0x0000021FE1DCED60, 102 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 0x0000021FE006DAD0, 8 bytes long.
 Data: <p&#214; &#224;    > 70 D6 05 E0 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021FE00611E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021FE0062210, 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 0x0000021FE00756D0, 16 bytes long.
 Data: < e &#224;            > 08 65 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FE0075C20, 16 bytes long.
 Data: <&#224;d &#224;            > E0 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FE0070D50, 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 0x0000021FE00759A0, 16 bytes long.
 Data: <&#184;d &#224;            > B8 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FE00752C0, 16 bytes long.
 Data: < d &#224;            > 90 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FE00760D0, 16 bytes long.
 Data: <hd &#224;            > 68 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FE0075450, 16 bytes long.
 Data: <@d &#224;            > 40 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021FE00748B0, 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 0x0000021FE0075A90, 16 bytes long.
 Data: <&#168;  &#224;            > A8 06 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021FE0070990, 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 0x0000021FE0075A40, 16 bytes long.
 Data: <   &#224;            > 80 06 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FE0075400, 16 bytes long.
 Data: <X  &#224;            > 58 06 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FE0075CC0, 16 bytes long.
 Data: <0  &#224;            > 30 06 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FE0075680, 16 bytes long.
 Data: <   &#224;            > 08 06 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FE0075950, 16 bytes long.
 Data: <&#224;  &#224;            > E0 05 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FE00753B0, 16 bytes long.
 Data: <&#184;  &#224;            > B8 05 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021FE00706F0, 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 0x0000021FE0075900, 16 bytes long.
 Data: <   &#224;            > 90 05 06 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021FE0060590, 320 bytes long.
 Data: < Y &#224;    &#240;  &#224;    > 00 59 07 E0 1F 02 00 00 F0 06 07 E0 1F 02 00 00 
{274} normal block at 0x0000021FE0075630, 16 bytes long.
 Data: < d &#224;            > 20 64 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FE00755E0, 16 bytes long.
 Data: <&#248;c &#224;            > F8 63 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021FE0070BD0, 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 0x0000021FE0075F40, 16 bytes long.
 Data: <&#208;c &#224;            > D0 63 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021FE0070750, 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 0x0000021FE0075270, 16 bytes long.
 Data: < c &#224;            > 18 63 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FE0075C70, 16 bytes long.
 Data: <&#240;b &#224;            > F0 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FE0075B30, 16 bytes long.
 Data: <&#200;b &#224;            > C8 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FE0075540, 16 bytes long.
 Data: <&#160;b &#224;            > A0 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FE00758B0, 16 bytes long.
 Data: <xb &#224;            > 78 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FE0075E50, 16 bytes long.
 Data: <Pb &#224;            > 50 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FE00759F0, 16 bytes long.
 Data: <`G &#224;            > 60 47 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FE0074760, 40 bytes long.
 Data: <&#240;Y &#224;     M &#224;    > F0 59 07 E0 1F 02 00 00 10 4D 07 E0 1F 02 00 00 
{260} normal block at 0x0000021FE0075B80, 16 bytes long.
 Data: <0b &#224;            > 30 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FE00754F0, 16 bytes long.
 Data: < b &#224;            > 08 62 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021FE0070CF0, 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 0x0000021FE0075AE0, 16 bytes long.
 Data: <&#224;a &#224;            > E0 61 07 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021FE00761E0, 992 bytes long.
 Data: <&#224;Z &#224;    &#240;  &#224;    > E0 5A 07 E0 1F 02 00 00 F0 0C 07 E0 1F 02 00 00 
{92} normal block at 0x0000021FE0071230, 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 0x0000021FE006D0D0, 16 bytes long.
 Data: <&#240;&#227; &#224;            > F0 E3 05 E0 1F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021FE005E3F0, 40 bytes long.
 Data: <&#208;&#208; &#224;    0  &#224;    > D0 D0 06 E0 1F 02 00 00 30 12 07 E0 1F 02 00 00 
{69} normal block at 0x0000021FE006D850, 16 bytes long.
 Data: < &#234;&#180; &#246;           > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FE006DBC0, 16 bytes long.
 Data: <@&#233;&#180; &#246;           > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FE006DA30, 16 bytes long.
 Data: <&#248;W&#177; &#246;           > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FE006D580, 16 bytes long.
 Data: <&#216;W&#177; &#246;           > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FE006DD00, 16 bytes long.
 Data: <P &#177; &#246;           > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FE006D120, 16 bytes long.
 Data: <0 &#177; &#246;           > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FE006D030, 16 bytes long.
 Data: <&#224; &#177; &#246;           > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FE006CFE0, 16 bytes long.
 Data: <  &#177; &#246;           > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FE006D3A0, 16 bytes long.
 Data: <p &#177; &#246;           > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021FE006D6C0, 16 bytes long.
 Data: < &#192;&#175; &#246;           > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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