Task 38582381

Name JNK1_A20_A01_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1888_0
Workunit 31546702
Created 13 Dec 2025, 3:23:30 UTC
Sent 13 Dec 2025, 3:23:32 UTC
Report deadline 18 Dec 2025, 3:23:32 UTC
Received 17 Dec 2025, 17:11:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 477993
Run time 13 hours 1 min 20 sec
CPU time 11 hours 47 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,883.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.71 MB
Peak swap size 5.27 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:39:27 (23476): wrapper (7.9.26016): starting
06:39:27 (23476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
06:39:33 (23476): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:39:33 (23476): 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\14\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\14\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
19:40:40 (23476): C:/Windows/system32/cmd.exe exited; CPU time 42451.812500
19:40:40 (23476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 769237699 bytes.
Dumping objects ->
{3835228} normal block at 0x0000021596F63700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000021596F63EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000021596F63540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000021596F63FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000021596F63BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000002159517AA80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000215951AD800, 141 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) : {3835139} normal block at 0x000002159514DC90, 8 bytes long.
 Data: <   &#149;    > 00 00 12 95 15 02 00 00 
{3834541} normal block at 0x00000215951AD8D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002159514DF10, 8 bytes long.
 Data: < &#217; &#149;    > 20 D9 13 95 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021595140B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021595141DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021595155A00, 16 bytes long.
 Data: < g &#149;            > 98 67 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021595155AA0, 16 bytes long.
 Data: <pg &#149;            > 70 67 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021595150DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021595155CD0, 16 bytes long.
 Data: <Hg &#149;            > 48 67 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021595155BE0, 16 bytes long.
 Data: < g &#149;            > 20 67 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021595155910, 16 bytes long.
 Data: <&#248;f &#149;            > F8 66 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215951558C0, 16 bytes long.
 Data: <&#208;f &#149;            > D0 66 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021595150330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021595155870, 16 bytes long.
 Data: <&#168;) &#149;            > A8 29 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021595151710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021595155730, 16 bytes long.
 Data: < ) &#149;            > 80 29 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021595156130, 16 bytes long.
 Data: <X) &#149;            > 58 29 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021595155C30, 16 bytes long.
 Data: <0) &#149;            > 30 29 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021595155A50, 16 bytes long.
 Data: < ) &#149;            > 08 29 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021595155EB0, 16 bytes long.
 Data: <&#224;( &#149;            > E0 28 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215951555A0, 16 bytes long.
 Data: <&#184;( &#149;            > B8 28 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021595151650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021595155500, 16 bytes long.
 Data: < ( &#149;            > 90 28 14 95 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021595142890, 320 bytes long.
 Data: < U &#149;    P  &#149;    > 00 55 15 95 15 02 00 00 50 16 15 95 15 02 00 00 
{275} normal block at 0x00000215951563B0, 16 bytes long.
 Data: <&#176;f &#149;            > B0 66 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021595155690, 16 bytes long.
 Data: < f &#149;            > 88 66 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021595151350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021595155550, 16 bytes long.
 Data: <`f &#149;            > 60 66 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021595151290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000215951555F0, 16 bytes long.
 Data: <&#168;e &#149;            > A8 65 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021595155E60, 16 bytes long.
 Data: < e &#149;            > 80 65 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021595155C80, 16 bytes long.
 Data: <Xe &#149;            > 58 65 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021595155E10, 16 bytes long.
 Data: <0e &#149;            > 30 65 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021595155960, 16 bytes long.
 Data: < e &#149;            > 08 65 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215951554B0, 16 bytes long.
 Data: <&#224;d &#149;            > E0 64 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021595156360, 16 bytes long.
 Data: <`  &#149;            > 60 05 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021595150560, 40 bytes long.
 Data: <`c &#149;     &#170; &#149;    > 60 63 15 95 15 02 00 00 80 AA 17 95 15 02 00 00 
{261} normal block at 0x00000215951559B0, 16 bytes long.
 Data: <&#192;d &#149;            > C0 64 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215951556E0, 16 bytes long.
 Data: < d &#149;            > 98 64 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021595151230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021595155B90, 16 bytes long.
 Data: <pd &#149;            > 70 64 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021595156470, 992 bytes long.
 Data: < [ &#149;    0  &#149;    > 90 5B 15 95 15 02 00 00 30 12 15 95 15 02 00 00 
{93} normal block at 0x00000215951509F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002159514DC40, 16 bytes long.
 Data: <P  &#149;            > 50 02 15 95 15 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021595150250, 40 bytes long.
 Data: <@&#220; &#149;    &#240;	 &#149;    > 40 DC 14 95 15 02 00 00 F0 09 15 95 15 02 00 00 
{70} normal block at 0x000002159514D2E0, 16 bytes long.
 Data: < &#234;~&#187;&#246;           > 80 EA 7E BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002159514DD80, 16 bytes long.
 Data: <@&#233;~&#187;&#246;           > 40 E9 7E BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002159514DBF0, 16 bytes long.
 Data: <&#248;W{&#187;&#246;           > F8 57 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002159514DEC0, 16 bytes long.
 Data: <&#216;W{&#187;&#246;           > D8 57 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002159514DBA0, 16 bytes long.
 Data: <P {&#187;&#246;           > 50 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002159514DA60, 16 bytes long.
 Data: <0 {&#187;&#246;           > 30 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002159514D1F0, 16 bytes long.
 Data: <&#224; {&#187;&#246;           > E0 02 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002159514D290, 16 bytes long.
 Data: <  {&#187;&#246;           > 10 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002159514DB50, 16 bytes long.
 Data: <p {&#187;&#246;           > 70 04 7B BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002159514D650, 16 bytes long.
 Data: < &#192;y&#187;&#246;           > 18 C0 79 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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