Task 38582328

Name JNK1_A04_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND6236_0
Workunit 31546653
Created 13 Dec 2025, 1:55:03 UTC
Sent 13 Dec 2025, 1:55:10 UTC
Report deadline 18 Dec 2025, 1:55:10 UTC
Received 14 Dec 2025, 9:21:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642528
Run time 11 hours 0 min 22 sec
CPU time 11 hours 0 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.27 MB
Peak swap size 4.58 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:11:30 (2476): wrapper (7.9.26016): starting
23:11:30 (2476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A12_0.pdb
QB_A04_A12_0.xml
QB_A04_A12_equil.pdb
QB_A04_A12.inpcrd
QB_A04_A12_input.yaml
QB_A04_A12_mdlambda.pdb
QB_A04_A12_min.pdb
QB_A04_A12_npt.pdb
QB_A04_A12_out_merged_nowater.pdb
QB_A04_A12.pdb
QB_A04_A12.prmtop
QB_A04_A12_sys.xml
QB_A04_A12_therm.pdb
run.bat
run.sh
23:11:42 (2476): Library/usr/bin/tar.exe exited; CPU time 0.328125
23:11:42 (2476): 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 'B:\boinc\slots\1\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 'B:\boinc\slots\1\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
10:20:30 (2476): C:/Windows/system32/cmd.exe exited; CPU time 39621.828125
10:20:30 (2476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 417702757 bytes.
Dumping objects ->
{3835174} normal block at 0x0000022B9E5B7FE0, 48 bytes long.
 Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835163} normal block at 0x0000022BA0146D00, 32 bytes long.
 Data: <HOME=B:\boinc\sl> 48 4F 4D 45 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835152} normal block at 0x0000022BA0146F40, 32 bytes long.
 Data: <TMP=B:\boinc\slo> 54 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835141} normal block at 0x0000022BA0145A40, 32 bytes long.
 Data: <TEMP=B:\boinc\sl> 54 45 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835130} normal block at 0x0000022BA0145D40, 32 bytes long.
 Data: <TMPDIR=B:\boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 62 6F 69 6E 63 5C 
{3835099} normal block at 0x0000022B9E5B82F0, 48 bytes long.
 Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835086} normal block at 0x0000022B9E587960, 8 bytes long.
 Data: <  S&#158;+   > 00 00 53 9E 2B 02 00 00 
{3833945} normal block at 0x0000022B9E587640, 8 bytes long.
 Data: <&#176;` &#160;+   > B0 60 0D A0 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022B9E593700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B9E575AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022B9E594AB0, 16 bytes long.
 Data: <&#248;WY&#158;+           > F8 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B9E595190, 16 bytes long.
 Data: <&#208;WY&#158;+           > D0 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B9E58DE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022B9E5945B0, 16 bytes long.
 Data: <&#168;WY&#158;+           > A8 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022B9E595280, 16 bytes long.
 Data: < WY&#158;+           > 80 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B9E595140, 16 bytes long.
 Data: <XWY&#158;+           > 58 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B9E5950A0, 16 bytes long.
 Data: <0WY&#158;+           > 30 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B9E58C2C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022B9E5951E0, 16 bytes long.
 Data: < ZW&#158;+           > 88 5A 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B9E58D5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022B9E594970, 16 bytes long.
 Data: <`ZW&#158;+           > 60 5A 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B9E594790, 16 bytes long.
 Data: <8ZW&#158;+           > 38 5A 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B9E594E20, 16 bytes long.
 Data: < ZW&#158;+           > 10 5A 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022B9E594DD0, 16 bytes long.
 Data: <&#232;YW&#158;+           > E8 59 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B9E594F10, 16 bytes long.
 Data: <&#192;YW&#158;+           > C0 59 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022B9E594E70, 16 bytes long.
 Data: < YW&#158;+           > 98 59 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B9E58DD40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022B9E595050, 16 bytes long.
 Data: <pYW&#158;+           > 70 59 57 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022B9E575970, 320 bytes long.
 Data: <PPY&#158;+   @&#221;X&#158;+   > 50 50 59 9E 2B 02 00 00 40 DD 58 9E 2B 02 00 00 
{268} normal block at 0x0000022B9E5952D0, 16 bytes long.
 Data: < WY&#158;+           > 10 57 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B9E594C90, 16 bytes long.
 Data: <&#232;VY&#158;+           > E8 56 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B9E58E0A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022B9E5946F0, 16 bytes long.
 Data: <&#192;VY&#158;+           > C0 56 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B9E58DE00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022B9E5950F0, 16 bytes long.
 Data: < VY&#158;+           > 08 56 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B9E594B00, 16 bytes long.
 Data: <&#224;UY&#158;+           > E0 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022B9E594EC0, 16 bytes long.
 Data: <&#184;UY&#158;+           > B8 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022B9E595000, 16 bytes long.
 Data: < UY&#158;+           > 90 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B9E594560, 16 bytes long.
 Data: <hUY&#158;+           > 68 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022B9E595320, 16 bytes long.
 Data: <@UY&#158;+           > 40 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B9E5948D0, 16 bytes long.
 Data: < &#192;X&#158;+           > 20 C0 58 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022B9E58C020, 40 bytes long.
 Data: <&#208;HY&#158;+   &#240;&#130;[&#158;+   > D0 48 59 9E 2B 02 00 00 F0 82 5B 9E 2B 02 00 00 
{254} normal block at 0x0000022B9E594D30, 16 bytes long.
 Data: < UY&#158;+           > 20 55 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022B9E594F60, 16 bytes long.
 Data: <&#248;TY&#158;+           > F8 54 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022B9E58DC80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022B9E594FB0, 16 bytes long.
 Data: <&#208;TY&#158;+           > D0 54 59 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022B9E5954D0, 992 bytes long.
 Data: <&#176;OY&#158;+    &#220;X&#158;+   > B0 4F 59 9E 2B 02 00 00 80 DC 58 9E 2B 02 00 00 
{86} normal block at 0x0000022B9E58DAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022B9E587910, 16 bytes long.
 Data: < &#196;X&#158;+           > 80 C4 58 9E 2B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022B9E58C480, 40 bytes long.
 Data: < yX&#158;+   &#160;&#218;X&#158;+   > 10 79 58 9E 2B 02 00 00 A0 DA 58 9E 2B 02 00 00 
{63} normal block at 0x0000022B9E587D70, 16 bytes long.
 Data: < &#234;3&#196;&#246;           > 80 EA 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B9E5877D0, 16 bytes long.
 Data: <@&#233;3&#196;&#246;           > 40 E9 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B9E587A00, 16 bytes long.
 Data: <&#248;W0&#196;&#246;           > F8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022B9E588040, 16 bytes long.
 Data: <&#216;W0&#196;&#246;           > D8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022B9E587F00, 16 bytes long.
 Data: <P 0&#196;&#246;           > 50 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022B9E5881D0, 16 bytes long.
 Data: <0 0&#196;&#246;           > 30 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022B9E5875A0, 16 bytes long.
 Data: <&#224; 0&#196;&#246;           > E0 02 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022B9E587F50, 16 bytes long.
 Data: <  0&#196;&#246;           > 10 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022B9E587EB0, 16 bytes long.
 Data: <p 0&#196;&#246;           > 70 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022B9E5878C0, 16 bytes long.
 Data: < &#192;.&#196;&#246;           > 18 C0 2E C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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