Task 38582341

Name JNK1_A20_A30_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND3762_0
Workunit 31546666
Created 13 Dec 2025, 2:14:44 UTC
Sent 13 Dec 2025, 2:14:47 UTC
Report deadline 18 Dec 2025, 2:14:47 UTC
Received 13 Dec 2025, 12:00:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 7 hours 24 min 55 sec
CPU time 7 hours 24 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.09 MB
Peak swap size 9.83 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:43:13 (1536): wrapper (7.9.26016): starting
05:43:13 (1536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
05:43:14 (1536): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:14 (1536): 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
12:56:21 (1536): C:/Windows/system32/cmd.exe exited; CPU time 26695.671875
12:56:21 (1536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 285164907 bytes.
Dumping objects ->
{3835364} normal block at 0x0000021B43C30920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000021B43C30D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x0000021B43C30C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x0000021B43C31100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021B43C30840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x0000021B43CEC0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000021B43C3AA50, 180 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) : {3835275} normal block at 0x0000021B42047560, 8 bytes long.
 Data: <   B    > 00 00 02 42 1B 02 00 00 
{3834622} normal block at 0x0000021B43C3AD20, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000021B42046BB0, 8 bytes long.
 Data: <`F&#195;C    > 60 46 C3 43 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000021B420512E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000021B42047BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000021B42052B90, 16 bytes long.
 Data: < : B            > 08 3A 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000021B42053040, 16 bytes long.
 Data: <&#224;9 B            > E0 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021B4204D160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000021B42052B40, 16 bytes long.
 Data: <&#184;9 B            > B8 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021B42052460, 16 bytes long.
 Data: < 9 B            > 90 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021B42052AA0, 16 bytes long.
 Data: <h9 B            > 68 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021B42052A50, 16 bytes long.
 Data: <@9 B            > 40 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021B4204B540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000021B42052730, 16 bytes long.
 Data: < &#189; B            > 98 BD 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B4204D8E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000021B42052320, 16 bytes long.
 Data: <p&#189; B            > 70 BD 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B420526E0, 16 bytes long.
 Data: <H&#189; B            > 48 BD 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021B42052F00, 16 bytes long.
 Data: < &#189; B            > 20 BD 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B420525A0, 16 bytes long.
 Data: <&#248;&#188; B            > F8 BC 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B42052D70, 16 bytes long.
 Data: <&#208;&#188; B            > D0 BC 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B42052EB0, 16 bytes long.
 Data: <&#168;&#188; B            > A8 BC 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B4204D640, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{286} normal block at 0x0000021B42052A00, 16 bytes long.
 Data: < &#188; B            > 80 BC 03 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B4203BC80, 320 bytes long.
 Data: < * B    @&#214; B    > 00 2A 05 42 1B 02 00 00 40 D6 04 42 1B 02 00 00 
{284} normal block at 0x0000021B42052500, 16 bytes long.
 Data: < 9 B            > 20 39 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B420529B0, 16 bytes long.
 Data: <&#248;8 B            > F8 38 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B4204D580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000021B420531D0, 16 bytes long.
 Data: <&#208;8 B            > D0 38 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B4204D280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000021B42052D20, 16 bytes long.
 Data: < 8 B            > 18 38 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B42053130, 16 bytes long.
 Data: <&#240;7 B            > F0 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B42052410, 16 bytes long.
 Data: <&#200;7 B            > C8 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B42052690, 16 bytes long.
 Data: <&#160;7 B            > A0 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B42052DC0, 16 bytes long.
 Data: <x7 B            > 78 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B42053220, 16 bytes long.
 Data: <P7 B            > 50 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B42052550, 16 bytes long.
 Data: <P&#184; B            > 50 B8 04 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B4204B850, 40 bytes long.
 Data: <P% B    &#192;&#192;&#206;C    > 50 25 05 42 1B 02 00 00 C0 C0 CE 43 1B 02 00 00 
{270} normal block at 0x0000021B420530E0, 16 bytes long.
 Data: <07 B            > 30 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B42052C80, 16 bytes long.
 Data: < 7 B            > 08 37 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B4204CF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000021B42052F50, 16 bytes long.
 Data: <&#224;6 B            > E0 36 05 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B420536E0, 992 bytes long.
 Data: <P/ B     &#207; B    > 50 2F 05 42 1B 02 00 00 20 CF 04 42 1B 02 00 00 
{102} normal block at 0x0000021B4204D460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000021B42046E80, 16 bytes long.
 Data: <0&#185; B            > 30 B9 04 42 1B 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000021B4204B930, 40 bytes long.
 Data: < n B    `&#212; B    > 80 6E 04 42 1B 02 00 00 60 D4 04 42 1B 02 00 00 
{79} normal block at 0x0000021B42046A70, 16 bytes long.
 Data: < &#234; &#165;&#246;           > 80 EA 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000021B42046B10, 16 bytes long.
 Data: <@&#233; &#165;&#246;           > 40 E9 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000021B42047510, 16 bytes long.
 Data: <&#248;W &#165;&#246;           > F8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000021B42047240, 16 bytes long.
 Data: <&#216;W &#165;&#246;           > D8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021B42046A20, 16 bytes long.
 Data: <P  &#165;&#246;           > 50 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021B420469D0, 16 bytes long.
 Data: <0  &#165;&#246;           > 30 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021B420471F0, 16 bytes long.
 Data: <&#224;  &#165;&#246;           > E0 02 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021B42047150, 16 bytes long.
 Data: <   &#165;&#246;           > 10 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021B42046980, 16 bytes long.
 Data: <p  &#165;&#246;           > 70 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021B42046AC0, 16 bytes long.
 Data: < &#192; &#165;&#246;           > 18 C0 1A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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