Task 38630591

Name JNK1_RE_A16_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND4064_1
Workunit 31577051
Created 25 Apr 2026, 14:36:08 UTC
Sent 25 Apr 2026, 14:36:12 UTC
Report deadline 30 Apr 2026, 14:36:12 UTC
Received 25 Apr 2026, 19:42:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 5 hours 5 min 28 sec
CPU time 4 hours 58 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.11 MB
Peak swap size 3.73 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:37:44 (6840): wrapper (7.9.26016): starting
16:37:44 (6840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A09_0.pdb
QB_A16_A09_0.xml
QB_A16_A09.inpcrd
QB_A16_A09_input.yaml
QB_A16_A09.pdb
QB_A16_A09.prmtop
QB_A16_A09_sys.xml
run.bat
run.sh
16:37:46 (6840): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:46 (6840): 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\0\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\0\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
21:41:49 (6840): C:/Windows/system32/cmd.exe exited; CPU time 17918.000000
21:41:49 (6840): 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: 227215783 bytes.
Dumping objects ->
{3835309} normal block at 0x000001E8E932C6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001E8E932C570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001E8E7644E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001E8E7644DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E8E7644C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001E8E9373FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001E8E76A9A30, 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) : {3835220} normal block at 0x000001E8E763D6D0, 8 bytes long.
 Data: <  &#197;&#231;&#232;   > 00 00 C5 E7 E8 01 00 00 
{3834573} normal block at 0x000001E8E76A96F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001E8E763D400, 8 bytes long.
 Data: < &#213;b&#231;&#232;   > 90 D5 62 E7 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E8E7630980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E8E7632130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E8E7645E60, 16 bytes long.
 Data: <&#232;gd&#231;&#232;           > E8 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E8E7646270, 16 bytes long.
 Data: <&#192;gd&#231;&#232;           > C0 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8E7640B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E8E7645E10, 16 bytes long.
 Data: < gd&#231;&#232;           > 98 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E8E7646400, 16 bytes long.
 Data: <pgd&#231;&#232;           > 70 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8E7645780, 16 bytes long.
 Data: <Hgd&#231;&#232;           > 48 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8E7645D20, 16 bytes long.
 Data: < gd&#231;&#232;           > 20 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8E7644FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E8E7646220, 16 bytes long.
 Data: <&#232;&#240;b&#231;&#232;           > E8 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8E76408F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E8E76461D0, 16 bytes long.
 Data: <&#192;&#240;b&#231;&#232;           > C0 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8E7645A00, 16 bytes long.
 Data: < &#240;b&#231;&#232;           > 98 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8E76455A0, 16 bytes long.
 Data: <p&#240;b&#231;&#232;           > 70 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8E7645CD0, 16 bytes long.
 Data: <H&#240;b&#231;&#232;           > 48 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8E7646040, 16 bytes long.
 Data: < &#240;b&#231;&#232;           > 20 F0 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8E76463B0, 16 bytes long.
 Data: <&#248;&#239;b&#231;&#232;           > F8 EF 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8E7640A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E8E7646360, 16 bytes long.
 Data: <&#208;&#239;b&#231;&#232;           > D0 EF 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8E762EFD0, 320 bytes long.
 Data: <`cd&#231;&#232;     d&#231;&#232;   > 60 63 64 E7 E8 01 00 00 10 0A 64 E7 E8 01 00 00 
{273} normal block at 0x000001E8E7645F50, 16 bytes long.
 Data: < gd&#231;&#232;           > 00 67 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E8E7645730, 16 bytes long.
 Data: <&#216;fd&#231;&#232;           > D8 66 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E8E7641130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E8E7645820, 16 bytes long.
 Data: <&#176;fd&#231;&#232;           > B0 66 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8E76406B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E8E7645D70, 16 bytes long.
 Data: <&#248;ed&#231;&#232;           > F8 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8E76457D0, 16 bytes long.
 Data: <&#208;ed&#231;&#232;           > D0 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8E7645C30, 16 bytes long.
 Data: <&#168;ed&#231;&#232;           > A8 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8E7646180, 16 bytes long.
 Data: < ed&#231;&#232;           > 80 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8E7645EB0, 16 bytes long.
 Data: <Xed&#231;&#232;           > 58 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8E7645C80, 16 bytes long.
 Data: <0ed&#231;&#232;           > 30 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8E7645BE0, 16 bytes long.
 Data: <&#240;Hd&#231;&#232;           > F0 48 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8E76448F0, 40 bytes long.
 Data: <&#224;[d&#231;&#232;   &#192;?7&#233;&#232;   > E0 5B 64 E7 E8 01 00 00 C0 3F 37 E9 E8 01 00 00 
{259} normal block at 0x000001E8E7645B90, 16 bytes long.
 Data: < ed&#231;&#232;           > 10 65 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E8E7645F00, 16 bytes long.
 Data: <&#232;dd&#231;&#232;           > E8 64 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E8E76413D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E8E7646130, 16 bytes long.
 Data: <&#192;dd&#231;&#232;           > C0 64 64 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E8E76464C0, 992 bytes long.
 Data: <0ad&#231;&#232;   &#208; d&#231;&#232;   > 30 61 64 E7 E8 01 00 00 D0 13 64 E7 E8 01 00 00 
{91} normal block at 0x000001E8E7640830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E8E763DA90, 16 bytes long.
 Data: < &#227;b&#231;&#232;           > 80 E3 62 E7 E8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E8E762E380, 40 bytes long.
 Data: < &#218;c&#231;&#232;   0 d&#231;&#232;   > 90 DA 63 E7 E8 01 00 00 30 08 64 E7 E8 01 00 00 
{68} normal block at 0x000001E8E763D590, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8E763D720, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8E763D900, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8E763D680, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8E763D4F0, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8E763CF00, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8E763D9F0, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E8E763D9A0, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E8E763D310, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E8E763D3B0, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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