Task 38598227

Name JNK1_A02_A11_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND8377_2
Workunit 31552599
Created 8 Apr 2026, 9:08:58 UTC
Sent 8 Apr 2026, 9:21:41 UTC
Report deadline 13 Apr 2026, 9:21:41 UTC
Received 9 Apr 2026, 3:54:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 10 hours 54 min 42 sec
CPU time 10 hours 7 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.89 MB
Peak swap size 5.24 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:01:12 (7876): wrapper (7.9.26016): starting
10:01:12 (7876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
10:01:15 (7876): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:01:15 (7876): 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\12\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\12\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
20:52:54 (7876): C:/Windows/system32/cmd.exe exited; CPU time 36461.625000
20:52:54 (7876): 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: 597357045 bytes.
Dumping objects ->
{3835228} normal block at 0x000001B18A8CD3B0, 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 0x000001B188CB4DE0, 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 0x000001B188CB4FA0, 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 0x000001B188CB4D00, 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 0x000001B188CB4D70, 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 0x000001B18A919880, 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 0x000001B188D1A840, 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 0x000001B188CAD970, 8 bytes long.
 Data: <  &#195; &#177;   > 00 00 C3 88 B1 01 00 00 
{3834539} normal block at 0x000001B188D1A020, 141 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 0x000001B188CAD8D0, 8 bytes long.
 Data: <P&#217;&#201; &#177;   > 50 D9 C9 88 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B188CA22B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B188C9EF00, 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 0x000001B188CB5B80, 16 bytes long.
 Data: <&#168;j&#203; &#177;           > A8 6A CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B188CB6350, 16 bytes long.
 Data: < j&#203; &#177;           > 80 6A CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B188CB0E10, 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 0x000001B188CB64E0, 16 bytes long.
 Data: <Xj&#203; &#177;           > 58 6A CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B188CB58B0, 16 bytes long.
 Data: <0j&#203; &#177;           > 30 6A CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B188CB6670, 16 bytes long.
 Data: < j&#203; &#177;           > 08 6A CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B188CB5860, 16 bytes long.
 Data: <&#224;i&#203; &#177;           > E0 69 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B188CB51D0, 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 0x000001B188CB60D0, 16 bytes long.
 Data: <8 &#202; &#177;           > 38 0E CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B188CB1170, 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 0x000001B188CB61C0, 16 bytes long.
 Data: <  &#202; &#177;           > 10 0E CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B188CB5900, 16 bytes long.
 Data: <&#232; &#202; &#177;           > E8 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B188CB5A90, 16 bytes long.
 Data: <&#192; &#202; &#177;           > C0 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B188CB6300, 16 bytes long.
 Data: <  &#202; &#177;           > 98 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B188CB5810, 16 bytes long.
 Data: <p &#202; &#177;           > 70 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B188CB6440, 16 bytes long.
 Data: <H &#202; &#177;           > 48 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B188CB1AD0, 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 0x000001B188CB65D0, 16 bytes long.
 Data: <  &#202; &#177;           > 20 0D CA 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B188CA0D20, 320 bytes long.
 Data: <&#208;e&#203; &#177;   &#208; &#203; &#177;   > D0 65 CB 88 B1 01 00 00 D0 1A CB 88 B1 01 00 00 
{274} normal block at 0x000001B188CB5E50, 16 bytes long.
 Data: <&#192;i&#203; &#177;           > C0 69 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B188CB62B0, 16 bytes long.
 Data: < i&#203; &#177;           > 98 69 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B188CB12F0, 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 0x000001B188CB5E00, 16 bytes long.
 Data: <pi&#203; &#177;           > 70 69 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B188CB0D50, 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 0x000001B188CB59A0, 16 bytes long.
 Data: <&#184;h&#203; &#177;           > B8 68 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B188CB6620, 16 bytes long.
 Data: < h&#203; &#177;           > 90 68 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B188CB6260, 16 bytes long.
 Data: <hh&#203; &#177;           > 68 68 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B188CB57C0, 16 bytes long.
 Data: <@h&#203; &#177;           > 40 68 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B188CB5C20, 16 bytes long.
 Data: < h&#203; &#177;           > 18 68 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B188CB5D10, 16 bytes long.
 Data: <&#240;g&#203; &#177;           > F0 67 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B188CB6210, 16 bytes long.
 Data: < P&#203; &#177;           > 80 50 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B188CB5080, 40 bytes long.
 Data: < b&#203; &#177;     &#145;&#138;&#177;   > 10 62 CB 88 B1 01 00 00 80 98 91 8A B1 01 00 00 
{260} normal block at 0x000001B188CB5D60, 16 bytes long.
 Data: <&#208;g&#203; &#177;           > D0 67 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B188CB6490, 16 bytes long.
 Data: <&#168;g&#203; &#177;           > A8 67 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B188CB15F0, 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 0x000001B188CB59F0, 16 bytes long.
 Data: < g&#203; &#177;           > 80 67 CB 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B188CB6780, 992 bytes long.
 Data: <&#240;Y&#203; &#177;   &#240; &#203; &#177;   > F0 59 CB 88 B1 01 00 00 F0 15 CB 88 B1 01 00 00 
{92} normal block at 0x000001B188CB1830, 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 0x000001B188CAD150, 16 bytes long.
 Data: <P&#246;&#201; &#177;           > 50 F6 C9 88 B1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B188C9F650, 40 bytes long.
 Data: <P&#209;&#202; &#177;   0 &#203; &#177;   > 50 D1 CA 88 B1 01 00 00 30 18 CB 88 B1 01 00 00 
{69} normal block at 0x000001B188CAD6F0, 16 bytes long.
 Data: < &#234;&#160;g&#247;           > 80 EA A0 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B188CADF60, 16 bytes long.
 Data: <@&#233;&#160;g&#247;           > 40 E9 A0 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B188CAD650, 16 bytes long.
 Data: <&#248;W g&#247;           > F8 57 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B188CADBA0, 16 bytes long.
 Data: <&#216;W g&#247;           > D8 57 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B188CADD30, 16 bytes long.
 Data: <P  g&#247;           > 50 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B188CADB00, 16 bytes long.
 Data: <0  g&#247;           > 30 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B188CADAB0, 16 bytes long.
 Data: <&#224;  g&#247;           > E0 02 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B188CAD330, 16 bytes long.
 Data: <   g&#247;           > 10 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B188CAD880, 16 bytes long.
 Data: <p  g&#247;           > 70 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B188CAD2E0, 16 bytes long.
 Data: < &#192;&#155;g&#247;           > 18 C0 9B 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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