Task 38608365

Name JNK1_A10_A16_r0_3-QUICO_ATM_OpenFF_JNK1-1-6-RND8509_2
Workunit 31561701
Created 14 Apr 2026, 15:45:45 UTC
Sent 14 Apr 2026, 15:45:50 UTC
Report deadline 19 Apr 2026, 15:45:50 UTC
Received 14 Apr 2026, 23:27:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 7 min 13 sec
CPU time 4 hours 7 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.86 MB
Peak swap size 9.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:21:04 (40044): wrapper (7.9.26016): starting
12:21:04 (40044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A16_0.pdb
QB_A10_A16_0.xml
QB_A10_A16.inpcrd
QB_A10_A16_input.yaml
QB_A10_A16.pdb
QB_A10_A16.prmtop
QB_A10_A16_sys.xml
run.bat
run.sh
12:21:05 (40044): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:21:05 (40044): 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
16:26:49 (40044): C:/Windows/system32/cmd.exe exited; CPU time 14833.468750
16:26:49 (40044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 306780719 bytes.
Dumping objects ->
{3835428} normal block at 0x0000020648027EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000020648027C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000020648027C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000206480279E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000020648028000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x0000020649CBA890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x000002064801F0D0, 8 bytes long.
 Data: <  &#252;G    > 00 00 FC 47 06 02 00 00 
{3833957} normal block at 0x000002064801EEA0, 8 bytes long.
 Data: <&#240;U&#212;I    > F0 55 D4 49 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020648011EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020648012DD0, 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 0x00000206480270B0, 16 bytes long.
 Data: <(x H            > 28 78 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020648026ED0, 16 bytes long.
 Data: < x H            > 00 78 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206480226B0, 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 0x0000020648026AC0, 16 bytes long.
 Data: <&#216;w H            > D8 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206480267A0, 16 bytes long.
 Data: <&#176;w H            > B0 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020648026C50, 16 bytes long.
 Data: < w H            > 88 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206480268E0, 16 bytes long.
 Data: <`w H            > 60 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020648027A50, 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 0x0000020648026BB0, 16 bytes long.
 Data: <h&#180; H            > 68 B4 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020648023370, 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 0x0000020648026A70, 16 bytes long.
 Data: <@&#180; H            > 40 B4 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020648026520, 16 bytes long.
 Data: < &#180; H            > 18 B4 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020648026B60, 16 bytes long.
 Data: <&#240;&#179; H            > F0 B3 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020648026890, 16 bytes long.
 Data: <&#200;&#179; H            > C8 B3 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020648026840, 16 bytes long.
 Data: <&#160;&#179; H            > A0 B3 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020648026F20, 16 bytes long.
 Data: <x&#179; H            > 78 B3 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020648022D10, 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 0x00000206480263E0, 16 bytes long.
 Data: <P&#179; H            > 50 B3 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002064800B350, 320 bytes long.
 Data: <&#224;c H     - H    > E0 63 02 48 06 02 00 00 10 2D 02 48 06 02 00 00 
{274} normal block at 0x00000206480271F0, 16 bytes long.
 Data: <@w H            > 40 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020648027150, 16 bytes long.
 Data: < w H            > 18 77 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020648022F50, 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 0x0000020648027290, 16 bytes long.
 Data: <&#240;v H            > F0 76 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020648022650, 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 0x0000020648027010, 16 bytes long.
 Data: <8v H            > 38 76 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020648026F70, 16 bytes long.
 Data: < v H            > 10 76 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020648026C00, 16 bytes long.
 Data: <&#232;u H            > E8 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000206480269D0, 16 bytes long.
 Data: <&#192;u H            > C0 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020648026480, 16 bytes long.
 Data: < u H            > 98 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020648026A20, 16 bytes long.
 Data: <pu H            > 70 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020648026E80, 16 bytes long.
 Data: <0&#210; H            > 30 D2 00 48 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002064800D230, 40 bytes long.
 Data: < n H     &#168;&#203;I    > 80 6E 02 48 06 02 00 00 90 A8 CB 49 06 02 00 00 
{260} normal block at 0x0000020648026FC0, 16 bytes long.
 Data: <Pu H            > 50 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020648026E30, 16 bytes long.
 Data: <(u H            > 28 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020648022DD0, 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 0x0000020648027060, 16 bytes long.
 Data: < u H            > 00 75 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020648027500, 992 bytes long.
 Data: <`p H    &#208;- H    > 60 70 02 48 06 02 00 00 D0 2D 02 48 06 02 00 00 
{92} normal block at 0x0000020648022710, 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 0x000002064801F3A0, 16 bytes long.
 Data: <p# H            > 70 23 02 48 06 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020648022370, 40 bytes long.
 Data: <&#160;&#243; H     ' H    > A0 F3 01 48 06 02 00 00 10 27 02 48 06 02 00 00 
{69} normal block at 0x000002064801F580, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002064801F210, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002064801EC70, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002064801E9F0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002064801F3F0, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002064801F5D0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002064801ED60, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002064801E9A0, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002064801E900, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002064801EEF0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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