Task 38582924

Name JNK1_A04_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND9322_0
Workunit 31547153
Created 13 Dec 2025, 14:56:32 UTC
Sent 13 Dec 2025, 14:56:35 UTC
Report deadline 18 Dec 2025, 14:56:35 UTC
Received 14 Dec 2025, 8:07:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648089
Run time 6 hours 8 min 38 sec
CPU time 4 hours 55 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,745.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.78 MB
Peak swap size 6.99 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:00:15 (4104): wrapper (7.9.26016): starting
18:00:15 (4104): 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
18:00:17 (4104): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:17 (4104): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:08:04 (4104): C:/Windows/system32/cmd.exe exited; CPU time 17734.437500
00:08:04 (4104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 291710855 bytes.
Dumping objects ->
{3835564} normal block at 0x000001C713DB5950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001C713DB5BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001C713DB5CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001C713DB5F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001C713DB58E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001C715B16880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001C713D9FEF0, 235 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) : {3835475} normal block at 0x000001C713DACD60, 8 bytes long.
 Data: <  A &#199;   > 00 00 41 14 C7 01 00 00 
{3834699} normal block at 0x000001C713D9D5F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C713DAD530, 8 bytes long.
 Data: <&#192;&#214;&#178; &#199;   > C0 D6 B2 15 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C713DA0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C713DA1600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C713DB4910, 16 bytes long.
 Data: <Xc&#219; &#199;           > 58 63 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C713DB48C0, 16 bytes long.
 Data: <0c&#219; &#199;           > 30 63 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C713DB0180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C713DB4960, 16 bytes long.
 Data: < c&#219; &#199;           > 08 63 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C713DB5220, 16 bytes long.
 Data: <&#224;b&#219; &#199;           > E0 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C713DB47D0, 16 bytes long.
 Data: <&#184;b&#219; &#199;           > B8 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C713DB5310, 16 bytes long.
 Data: < b&#219; &#199;           > 90 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C713DB5870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C713DB5180, 16 bytes long.
 Data: <(&#238;&#217; &#199;           > 28 EE D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C713DB0A80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C713DB4690, 16 bytes long.
 Data: < &#238;&#217; &#199;           > 00 EE D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C713DB4500, 16 bytes long.
 Data: <&#216;&#237;&#217; &#199;           > D8 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C713DB4A50, 16 bytes long.
 Data: <&#176;&#237;&#217; &#199;           > B0 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C713DB4D20, 16 bytes long.
 Data: < &#237;&#217; &#199;           > 88 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C713DB4870, 16 bytes long.
 Data: <`&#237;&#217; &#199;           > 60 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C713DB45F0, 16 bytes long.
 Data: <8&#237;&#217; &#199;           > 38 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C713DB0CC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C713DB5130, 16 bytes long.
 Data: < &#237;&#217; &#199;           > 10 ED D9 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C713D9ED10, 320 bytes long.
 Data: <0Q&#219; &#199;   &#192; &#219; &#199;   > 30 51 DB 13 C7 01 00 00 C0 0C DB 13 C7 01 00 00 
{271} normal block at 0x000001C713DB4640, 16 bytes long.
 Data: <pb&#219; &#199;           > 70 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C713DB4820, 16 bytes long.
 Data: <Hb&#219; &#199;           > 48 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C713DB0B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C713DB4780, 16 bytes long.
 Data: < b&#219; &#199;           > 20 62 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C713DB0720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C713DB45A0, 16 bytes long.
 Data: <ha&#219; &#199;           > 68 61 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C713DB52C0, 16 bytes long.
 Data: <@a&#219; &#199;           > 40 61 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C713DB4E60, 16 bytes long.
 Data: < a&#219; &#199;           > 18 61 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C713DB4EB0, 16 bytes long.
 Data: <&#240;`&#219; &#199;           > F0 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C713DB4D70, 16 bytes long.
 Data: <&#200;`&#219; &#199;           > C8 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C713DB5270, 16 bytes long.
 Data: <&#160;`&#219; &#199;           > A0 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C713DB46E0, 16 bytes long.
 Data: <&#160;Z&#219; &#199;           > A0 5A DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C713DB5AA0, 40 bytes long.
 Data: <&#224;F&#219; &#199;    h&#177; &#199;   > E0 46 DB 13 C7 01 00 00 80 68 B1 15 C7 01 00 00 
{257} normal block at 0x000001C713DB53B0, 16 bytes long.
 Data: < `&#219; &#199;           > 80 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C713DB44B0, 16 bytes long.
 Data: <X`&#219; &#199;           > 58 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C713DB03C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C713DB4550, 16 bytes long.
 Data: <0`&#219; &#199;           > 30 60 DB 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C713DB6030, 992 bytes long.
 Data: <PE&#219; &#199;   &#192; &#219; &#199;   > 50 45 DB 13 C7 01 00 00 C0 03 DB 13 C7 01 00 00 
{89} normal block at 0x000001C713DB08A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C713DAD030, 16 bytes long.
 Data: <0V&#218; &#199;           > 30 56 DA 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C713DA5630, 40 bytes long.
 Data: <0&#208;&#218; &#199;   &#160; &#219; &#199;   > 30 D0 DA 13 C7 01 00 00 A0 08 DB 13 C7 01 00 00 
{66} normal block at 0x000001C713DACCC0, 16 bytes long.
 Data: < &#234;&#147;&#192;&#247;           > 80 EA 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C713DAD350, 16 bytes long.
 Data: <@&#233;&#147;&#192;&#247;           > 40 E9 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C713DACC70, 16 bytes long.
 Data: <&#248;W &#192;&#247;           > F8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C713DAD710, 16 bytes long.
 Data: <&#216;W &#192;&#247;           > D8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C713DACEF0, 16 bytes long.
 Data: <P  &#192;&#247;           > 50 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C713DACC20, 16 bytes long.
 Data: <0  &#192;&#247;           > 30 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C713DACEA0, 16 bytes long.
 Data: <&#224;  &#192;&#247;           > E0 02 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C713DAD670, 16 bytes long.
 Data: <   &#192;&#247;           > 10 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C713DADB70, 16 bytes long.
 Data: <p  &#192;&#247;           > 70 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C713DACE50, 16 bytes long.
 Data: < &#192;&#142;&#192;&#247;           > 18 C0 8E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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