Task 38580870

Name JNK1_A16_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4118_0
Workunit 31545465
Created 12 Dec 2025, 3:05:36 UTC
Sent 12 Dec 2025, 3:05:40 UTC
Report deadline 17 Dec 2025, 3:05:40 UTC
Received 12 Dec 2025, 19:14:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 10 hours 49 min 15 sec
CPU time 10 hours 49 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.88 MB
Peak swap size 9.86 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:19:39 (17448): wrapper (7.9.26016): starting
08:19:39 (17448): 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
08:19:41 (17448): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:19:41 (17448): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
19:05:31 (17448): C:/Windows/system32/cmd.exe exited; CPU time 38955.703125
19:05:31 (17448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 722255083 bytes.
Dumping objects ->
{3835325} normal block at 0x000002A289091410, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835314} normal block at 0x000002A2891D4FD0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835303} normal block at 0x000002A2891D5390, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835292} normal block at 0x000002A2891D47F0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835281} normal block at 0x000002A2891D48B0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835250} normal block at 0x000002A2890912C0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835239} normal block at 0x000002A28909EE20, 180 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) : {3835236} normal block at 0x000002A2874A7960, 8 bytes long.
 Data: <  C&#135;&#162;   > 00 00 43 87 A2 02 00 00 
{3834594} normal block at 0x000002A28909E5B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002A2874A8590, 8 bytes long.
 Data: <`% &#137;&#162;   > 60 25 1E 89 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A2874B2BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A28749DAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002A2874B47C0, 16 bytes long.
 Data: < OK&#135;&#162;           > 18 4F 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A2874B4130, 16 bytes long.
 Data: <&#240;NK&#135;&#162;           > F0 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2874AC6D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002A2874B3EB0, 16 bytes long.
 Data: <&#200;NK&#135;&#162;           > C8 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A2874B4810, 16 bytes long.
 Data: <&#160;NK&#135;&#162;           > A0 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2874B4220, 16 bytes long.
 Data: <xNK&#135;&#162;           > 78 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A2874B4310, 16 bytes long.
 Data: <PNK&#135;&#162;           > 50 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2874AE8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002A2874B3E60, 16 bytes long.
 Data: < aI&#135;&#162;           > 88 61 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2874AD0F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002A2874B3CD0, 16 bytes long.
 Data: <`aI&#135;&#162;           > 60 61 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2874B40E0, 16 bytes long.
 Data: <8aI&#135;&#162;           > 38 61 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2874B3DC0, 16 bytes long.
 Data: < aI&#135;&#162;           > 10 61 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2874B3C30, 16 bytes long.
 Data: <&#232;`I&#135;&#162;           > E8 60 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2874B4AE0, 16 bytes long.
 Data: <&#192;`I&#135;&#162;           > C0 60 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2874B4720, 16 bytes long.
 Data: < `I&#135;&#162;           > 98 60 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2874ACA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002A2874B4A90, 16 bytes long.
 Data: <p`I&#135;&#162;           > 70 60 49 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A287496070, 320 bytes long.
 Data: < JK&#135;&#162;    &#202;J&#135;&#162;   > 90 4A 4B 87 A2 02 00 00 90 CA 4A 87 A2 02 00 00 
{278} normal block at 0x000002A2874B41D0, 16 bytes long.
 Data: <0NK&#135;&#162;           > 30 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2874B3D70, 16 bytes long.
 Data: < NK&#135;&#162;           > 08 4E 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2874AD1B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002A2874B4400, 16 bytes long.
 Data: <&#224;MK&#135;&#162;           > E0 4D 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2874ACE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002A2874B46D0, 16 bytes long.
 Data: <(MK&#135;&#162;           > 28 4D 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2874B4630, 16 bytes long.
 Data: < MK&#135;&#162;           > 00 4D 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2874B45E0, 16 bytes long.
 Data: <&#216;LK&#135;&#162;           > D8 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2874B4590, 16 bytes long.
 Data: <&#176;LK&#135;&#162;           > B0 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2874B4180, 16 bytes long.
 Data: < LK&#135;&#162;           > 88 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2874B4090, 16 bytes long.
 Data: <`LK&#135;&#162;           > 60 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2874B48B0, 16 bytes long.
 Data: < &#227;J&#135;&#162;           > 90 E3 4A 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2874AE390, 40 bytes long.
 Data: <&#176;HK&#135;&#162;   &#192; 	&#137;&#162;   > B0 48 4B 87 A2 02 00 00 C0 12 09 89 A2 02 00 00 
{264} normal block at 0x000002A2874B4A40, 16 bytes long.
 Data: <@LK&#135;&#162;           > 40 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2874B44A0, 16 bytes long.
 Data: < LK&#135;&#162;           > 18 4C 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2874AC790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002A2874B3D20, 16 bytes long.
 Data: <&#240;KK&#135;&#162;           > F0 4B 4B 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2874B4BF0, 992 bytes long.
 Data: < =K&#135;&#162;    &#199;J&#135;&#162;   > 20 3D 4B 87 A2 02 00 00 90 C7 4A 87 A2 02 00 00 
{96} normal block at 0x000002A2874AC850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002A2874A8860, 16 bytes long.
 Data: <&#240;&#231;J&#135;&#162;           > F0 E7 4A 87 A2 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002A2874AE7F0, 40 bytes long.
 Data: <` J&#135;&#162;   P&#200;J&#135;&#162;   > 60 88 4A 87 A2 02 00 00 50 C8 4A 87 A2 02 00 00 
{73} normal block at 0x000002A2874A8540, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A2874A7CD0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2874A7FA0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2874A86D0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2874A7A50, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2874A7F50, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2874A7DC0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2874A85E0, 16 bytes long.
 Data: <    &#246;           > 10 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A2874A87C0, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2874A8270, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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