Task 38580551

Name JNK1_A16_A10_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND2833_0
Workunit 31545288
Created 11 Dec 2025, 16:05:48 UTC
Sent 11 Dec 2025, 16:05:51 UTC
Report deadline 16 Dec 2025, 16:05:51 UTC
Received 12 Dec 2025, 0:25:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 8 hours 7 min 19 sec
CPU time 7 hours 49 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.90 MB
Peak swap size 12.90 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:15:04 (7420): wrapper (7.9.26016): starting
08:15:04 (7420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
08:15:06 (7420): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:15:06 (7420): 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\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\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
16:21:20 (7420): C:/Windows/system32/cmd.exe exited; CPU time 28184.187500
16:21:20 (7420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 419891973 bytes.
Dumping objects ->
{3835322} normal block at 0x00000210CE1E8C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x00000210CC3648A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000210CC3647C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x00000210CC364590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x00000210CC364520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x00000210CE196AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000210CE1E7580, 235 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) : {3835233} normal block at 0x00000210CC35CDD0, 8 bytes long.
 Data: <  0&#204;    > 00 00 30 CC 10 02 00 00 
{3834591} normal block at 0x00000210CC34F1C0, 235 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 0x00000210CC35D500, 8 bytes long.
 Data: <&#176;&#212;4&#204;    > B0 D4 34 CC 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000210CC351990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000210CC34E3D0, 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 0x00000210CC365620, 16 bytes long.
 Data: < `6&#204;            > 98 60 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000210CC365170, 16 bytes long.
 Data: <p`6&#204;            > 70 60 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210CC360F40, 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 0x00000210CC3653A0, 16 bytes long.
 Data: <H`6&#204;            > 48 60 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210CC365AD0, 16 bytes long.
 Data: < `6&#204;            > 20 60 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210CC364E00, 16 bytes long.
 Data: <&#248;_6&#204;            > F8 5F 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210CC365210, 16 bytes long.
 Data: <&#208;_6&#204;            > D0 5F 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210CC364360, 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 0x00000210CC3650D0, 16 bytes long.
 Data: <&#216; 5&#204;            > D8 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000210CC360520, 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 0x00000210CC3654E0, 16 bytes long.
 Data: <&#176; 5&#204;            > B0 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000210CC365A80, 16 bytes long.
 Data: <  5&#204;            > 88 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210CC365A30, 16 bytes long.
 Data: <` 5&#204;            > 60 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210CC365080, 16 bytes long.
 Data: <8 5&#204;            > 38 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210CC365C10, 16 bytes long.
 Data: <  5&#204;            > 10 10 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210CC364DB0, 16 bytes long.
 Data: <&#232; 5&#204;            > E8 0F 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210CC361000, 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 0x00000210CC364F40, 16 bytes long.
 Data: <&#192; 5&#204;            > C0 0F 35 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210CC350FC0, 320 bytes long.
 Data: <@O6&#204;      6&#204;    > 40 4F 36 CC 10 02 00 00 00 10 36 CC 10 02 00 00 
{274} normal block at 0x00000210CC365B70, 16 bytes long.
 Data: <&#176;_6&#204;            > B0 5F 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000210CC365B20, 16 bytes long.
 Data: < _6&#204;            > 88 5F 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210CC360EE0, 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 0x00000210CC3655D0, 16 bytes long.
 Data: <`_6&#204;            > 60 5F 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000210CC360E20, 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 0x00000210CC365120, 16 bytes long.
 Data: <&#168;^6&#204;            > A8 5E 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210CC364FE0, 16 bytes long.
 Data: < ^6&#204;            > 80 5E 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210CC365530, 16 bytes long.
 Data: <X^6&#204;            > 58 5E 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210CC3658F0, 16 bytes long.
 Data: <0^6&#204;            > 30 5E 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210CC3659E0, 16 bytes long.
 Data: < ^6&#204;            > 08 5E 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210CC365990, 16 bytes long.
 Data: <&#224;]6&#204;            > E0 5D 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000210CC365300, 16 bytes long.
 Data: < B6&#204;            > 10 42 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210CC364210, 40 bytes long.
 Data: < S6&#204;    &#160;j &#206;    > 00 53 36 CC 10 02 00 00 A0 6A 19 CE 10 02 00 00 
{260} normal block at 0x00000210CC364E50, 16 bytes long.
 Data: <&#192;]6&#204;            > C0 5D 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000210CC365030, 16 bytes long.
 Data: < ]6&#204;            > 98 5D 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210CC3610C0, 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 0x00000210CC365D00, 16 bytes long.
 Data: <p]6&#204;            > 70 5D 36 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000210CC365D70, 992 bytes long.
 Data: < ]6&#204;    &#192; 6&#204;    > 00 5D 36 CC 10 02 00 00 C0 10 36 CC 10 02 00 00 
{92} normal block at 0x00000210CC360760, 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 0x00000210CC35CC90, 16 bytes long.
 Data: <P&#196;4&#204;            > 50 C4 34 CC 10 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000210CC34C450, 40 bytes long.
 Data: < &#204;5&#204;    ` 6&#204;    > 90 CC 35 CC 10 02 00 00 60 07 36 CC 10 02 00 00 
{69} normal block at 0x00000210CC35CBF0, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000210CC35CF60, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210CC35D460, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210CC35D8C0, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210CC35CD80, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210CC35CB00, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210CC35D190, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210CC35D4B0, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210CC35D320, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210CC35D550, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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