Task 38584422

Name JNK1_A16_A10_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND2223_0
Workunit 31547985
Created 17 Dec 2025, 16:21:07 UTC
Sent 17 Dec 2025, 16:21:11 UTC
Report deadline 22 Dec 2025, 16:21:11 UTC
Received 18 Dec 2025, 3:46:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 11 hours 15 min 39 sec
CPU time 10 hours 49 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,466.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.34 MB
Peak swap size 5.27 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:30:58 (2460): wrapper (7.9.26016): starting
08:30:58 (2460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
08:31:04 (2460): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:31:04 (2460): 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:\Test\BOINC\ProgramData\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:\Test\BOINC\ProgramData\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:42:32 (2460): C:/Windows/system32/cmd.exe exited; CPU time 38963.578125
19:42:32 (2460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 338526295 bytes.
Dumping objects ->
{3835231} normal block at 0x000001F070D6B3A0, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835220} normal block at 0x000001F06F18FC40, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835209} normal block at 0x000001F06F18FBD0, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835198} normal block at 0x000001F06F18F8C0, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835187} normal block at 0x000001F06F18F9A0, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835156} normal block at 0x000001F070D6B520, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835145} normal block at 0x000001F070CF2F40, 160 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) : {3835142} normal block at 0x000001F06F186D60, 8 bytes long.
 Data: <  &#237;p&#240;   > 00 00 ED 70 F0 01 00 00 
{3834544} normal block at 0x000001F070CF2E60, 160 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 0x000001F06F186E00, 8 bytes long.
 Data: <&#224;&#193;&#224;p&#240;   > E0 C1 E0 70 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F06F190290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F06F17B040, 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 0x000001F06F191550, 16 bytes long.
 Data: <&#200;9 o&#240;           > C8 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F06F192180, 16 bytes long.
 Data: <&#160;9 o&#240;           > A0 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F06F18D450, 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 0x000001F06F1920E0, 16 bytes long.
 Data: <x9 o&#240;           > 78 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F06F191410, 16 bytes long.
 Data: <P9 o&#240;           > 50 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F06F191370, 16 bytes long.
 Data: <(9 o&#240;           > 28 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F06F192090, 16 bytes long.
 Data: < 9 o&#240;           > 00 39 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F06F18F930, 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 0x000001F06F191870, 16 bytes long.
 Data: <&#168;&#188; o&#240;           > A8 BC 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F06F18D030, 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 0x000001F06F1913C0, 16 bytes long.
 Data: < &#188; o&#240;           > 80 BC 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F06F1912D0, 16 bytes long.
 Data: <X&#188; o&#240;           > 58 BC 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F06F1914B0, 16 bytes long.
 Data: <0&#188; o&#240;           > 30 BC 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F06F191FA0, 16 bytes long.
 Data: < &#188; o&#240;           > 08 BC 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F06F192040, 16 bytes long.
 Data: <&#224;&#187; o&#240;           > E0 BB 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F06F191AA0, 16 bytes long.
 Data: <&#184;&#187; o&#240;           > B8 BB 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F06F18D750, 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 0x000001F06F191460, 16 bytes long.
 Data: < &#187; o&#240;           > 90 BB 17 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F06F17BB90, 320 bytes long.
 Data: <`  o&#240;   P&#215; o&#240;   > 60 14 19 6F F0 01 00 00 50 D7 18 6F F0 01 00 00 
{273} normal block at 0x000001F06F191690, 16 bytes long.
 Data: <&#224;8 o&#240;           > E0 38 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F06F191EB0, 16 bytes long.
 Data: <&#184;8 o&#240;           > B8 38 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F06F18CD90, 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 0x000001F06F191E60, 16 bytes long.
 Data: < 8 o&#240;           > 90 38 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F06F18CCD0, 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 0x000001F06F191730, 16 bytes long.
 Data: <&#216;7 o&#240;           > D8 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F06F191C30, 16 bytes long.
 Data: <&#176;7 o&#240;           > B0 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F06F191320, 16 bytes long.
 Data: < 7 o&#240;           > 88 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F06F191820, 16 bytes long.
 Data: <`7 o&#240;           > 60 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F06F191BE0, 16 bytes long.
 Data: <87 o&#240;           > 38 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F06F191B90, 16 bytes long.
 Data: < 7 o&#240;           > 10 37 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F06F191780, 16 bytes long.
 Data: <P&#248; o&#240;           > 50 F8 18 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F06F18F850, 40 bytes long.
 Data: <   o&#240;    &#181;&#214;p&#240;   > 80 17 19 6F F0 01 00 00 20 B5 D6 70 F0 01 00 00 
{259} normal block at 0x000001F06F191D70, 16 bytes long.
 Data: <&#240;6 o&#240;           > F0 36 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F06F191F50, 16 bytes long.
 Data: <&#200;6 o&#240;           > C8 36 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F06F18D1B0, 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 0x000001F06F191E10, 16 bytes long.
 Data: <&#160;6 o&#240;           > A0 36 19 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F06F1936A0, 992 bytes long.
 Data: <   o&#240;   &#176;&#209; o&#240;   > 10 1E 19 6F F0 01 00 00 B0 D1 18 6F F0 01 00 00 
{91} normal block at 0x000001F06F18D4B0, 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 0x000001F06F187030, 16 bytes long.
 Data: < &#253; o&#240;           > 90 FD 18 6F F0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F06F18FD90, 40 bytes long.
 Data: <0p o&#240;   &#176;&#212; o&#240;   > 30 70 18 6F F0 01 00 00 B0 D4 18 6F F0 01 00 00 
{68} normal block at 0x000001F06F187300, 16 bytes long.
 Data: < &#234;&#173;&#182;&#246;           > 80 EA AD B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F06F186680, 16 bytes long.
 Data: <@&#233;&#173;&#182;&#246;           > 40 E9 AD B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F06F1869F0, 16 bytes long.
 Data: <&#248;W&#170;&#182;&#246;           > F8 57 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F06F186FE0, 16 bytes long.
 Data: <&#216;W&#170;&#182;&#246;           > D8 57 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F06F186720, 16 bytes long.
 Data: <P &#170;&#182;&#246;           > 50 04 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F06F186590, 16 bytes long.
 Data: <0 &#170;&#182;&#246;           > 30 04 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F06F186E50, 16 bytes long.
 Data: <&#224; &#170;&#182;&#246;           > E0 02 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F06F1867C0, 16 bytes long.
 Data: <  &#170;&#182;&#246;           > 10 04 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F06F187260, 16 bytes long.
 Data: <p &#170;&#182;&#246;           > 70 04 AA B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F06F1869A0, 16 bytes long.
 Data: < &#192;&#168;&#182;&#246;           > 18 C0 A8 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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