Task 38580906

Name JNK1_A30_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND3612_0
Workunit 31545484
Created 12 Dec 2025, 5:18:41 UTC
Sent 12 Dec 2025, 5:18:43 UTC
Report deadline 17 Dec 2025, 5:18:43 UTC
Received 12 Dec 2025, 21:42:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610109
Run time 16 hours 20 min 52 sec
CPU time 13 hours 45 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,308.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.11 MB
Peak swap size 18.74 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:22:52 (12392): wrapper (7.9.26016): starting
00:22:52 (12392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37_out_merged_nowater.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
00:22:56 (12392): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:22:56 (12392): 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\6\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\6\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
16:41:01 (12392): C:/Windows/system32/cmd.exe exited; CPU time 49508.906250
16:41:01 (12392): 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: 701053399 bytes.
Dumping objects ->
{3835360} normal block at 0x00000000026D9790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000000026D9560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000000026D9870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000000000494EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x00000000004949D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x00000000026D7AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000000004F9CC0, 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) : {3835271} normal block at 0x000000000048D6D0, 8 bytes long.
 Data: <  &#142;     > 00 00 8E 00 00 00 00 00 
{3834614} normal block at 0x00000000004F9BF0, 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 0x000000000048D220, 8 bytes long.
 Data: <&#176;&#216;G     > B0 D8 47 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000000000047EF00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000000000481B50, 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 0x0000000000496480, 16 bytes long.
 Data: <&#168;iI             > A8 69 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000495DA0, 16 bytes long.
 Data: < iI             > 80 69 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000000004915C0, 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 0x0000000000495D00, 16 bytes long.
 Data: <XiI             > 58 69 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000495A80, 16 bytes long.
 Data: <0iI             > 30 69 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000495990, 16 bytes long.
 Data: < iI             > 08 69 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000495CB0, 16 bytes long.
 Data: <&#224;hI             > E0 68 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000494B90, 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 0x0000000000495940, 16 bytes long.
 Data: <  H             > 18 0C 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000491440, 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 0x00000000004960C0, 16 bytes long.
 Data: <&#240; H             > F0 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000495800, 16 bytes long.
 Data: <&#200; H             > C8 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000495F30, 16 bytes long.
 Data: <&#160; H             > A0 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000496020, 16 bytes long.
 Data: <x H             > 78 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000495C10, 16 bytes long.
 Data: <P H             > 50 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000004957B0, 16 bytes long.
 Data: <( H             > 28 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000491680, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x0000000000495FD0, 16 bytes long.
 Data: <  H             > 00 0B 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000480B00, 320 bytes long.
 Data: <&#208;_I       I     > D0 5F 49 00 00 00 00 00 80 16 49 00 00 00 00 00 
{274} normal block at 0x0000000000495F80, 16 bytes long.
 Data: <&#192;hI             > C0 68 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000495BC0, 16 bytes long.
 Data: < hI             > 98 68 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000490AE0, 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 0x0000000000495D50, 16 bytes long.
 Data: <phI             > 70 68 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000490A80, 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 0x0000000000495760, 16 bytes long.
 Data: <&#184;gI             > B8 67 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000495A30, 16 bytes long.
 Data: < gI             > 90 67 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000000000495AD0, 16 bytes long.
 Data: <hgI             > 68 67 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000004958A0, 16 bytes long.
 Data: <@gI             > 40 67 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000495710, 16 bytes long.
 Data: < gI             > 18 67 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004962A0, 16 bytes long.
 Data: <&#240;fI             > F0 66 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004959E0, 16 bytes long.
 Data: <&#240;HI             > F0 48 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004948F0, 40 bytes long.
 Data: <&#224;YI     &#160;zm     > E0 59 49 00 00 00 00 00 A0 7A 6D 02 00 00 00 00 
{260} normal block at 0x00000000004963E0, 16 bytes long.
 Data: <&#208;fI             > D0 66 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000496610, 16 bytes long.
 Data: <&#168;fI             > A8 66 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000490960, 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 0x00000000004958F0, 16 bytes long.
 Data: < fI             > 80 66 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000496680, 992 bytes long.
 Data: <&#240;XI     `	I     > F0 58 49 00 00 00 00 00 60 09 49 00 00 00 00 00 
{92} normal block at 0x0000000000491080, 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 0x000000000048D630, 16 bytes long.
 Data: < KI             > 20 4B 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000000000494B20, 40 bytes long.
 Data: <0&#214;H       I     > 30 D6 48 00 00 00 00 00 80 10 49 00 00 00 00 00 
{69} normal block at 0x000000000048D590, 16 bytes long.
 Data: < &#234;&#247; &#247;           > 80 EA F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000000000048D540, 16 bytes long.
 Data: <@&#233;&#247; &#247;           > 40 E9 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000000000048D180, 16 bytes long.
 Data: <&#248;W&#244; &#247;           > F8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000048CEB0, 16 bytes long.
 Data: <&#216;W&#244; &#247;           > D8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000048D4A0, 16 bytes long.
 Data: <P &#244; &#247;           > 50 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000048CFA0, 16 bytes long.
 Data: <0 &#244; &#247;           > 30 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000048D3B0, 16 bytes long.
 Data: <&#224; &#244; &#247;           > E0 02 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000048D0E0, 16 bytes long.
 Data: <  &#244; &#247;           > 10 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000048D680, 16 bytes long.
 Data: <p &#244; &#247;           > 70 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000048D360, 16 bytes long.
 Data: < &#192;&#242; &#247;           > 18 C0 F2 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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