Task 38584000

Name JNK1_A01_A04_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND9210_1
Workunit 31547929
Created 15 Dec 2025, 6:08:56 UTC
Sent 15 Dec 2025, 6:08:58 UTC
Report deadline 20 Dec 2025, 6:08:58 UTC
Received 17 Dec 2025, 18:46:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630340
Run time 3 hours 52 min 25 sec
CPU time 3 hours 48 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.25 MB
Peak swap size 6.93 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:10:26 (16812): wrapper (7.9.26016): starting
07:10:26 (16812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04_equil.pdb
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04_mdlambda.pdb
QB_A01_A04_min.pdb
QB_A01_A04_npt.pdb
QB_A01_A04_out_merged_nowater.pdb
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
QB_A01_A04_therm.pdb
run.bat
run.sh
07:10:28 (16812): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:10:28 (16812): 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\11\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\11\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
11:02:07 (16812): C:/Windows/system32/cmd.exe exited; CPU time 13735.000000
11:02:07 (16812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 230354987 bytes.
Dumping objects ->
{3835292} normal block at 0x000001D9D1DE4460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001D9D1DE4A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001D9D1DE49A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000001D9D1DE4AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001D9D1DE4930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x000001D9D3AF61F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001D9D3B0E590, 102 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) : {3835203} normal block at 0x000001D9D1DDDA80, 8 bytes long.
 Data: <  %&#210;&#217;   > 00 00 25 D2 D9 01 00 00 
{3834573} normal block at 0x000001D9D3B0E380, 102 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 0x000001D9D1DDD9E0, 8 bytes long.
 Data: <@&#213;&#220;&#209;&#217;   > 40 D5 DC D1 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D9D1DD2080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9D1DCF110, 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 0x000001D9D1DE53C0, 16 bytes long.
 Data: <&#232;b&#222;&#209;&#217;           > E8 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9D1DE5B40, 16 bytes long.
 Data: <&#192;b&#222;&#209;&#217;           > C0 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9D1DE0650, 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 0x000001D9D1DE5320, 16 bytes long.
 Data: < b&#222;&#209;&#217;           > 98 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9D1DE5370, 16 bytes long.
 Data: <pb&#222;&#209;&#217;           > 70 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9D1DE5780, 16 bytes long.
 Data: <Hb&#222;&#209;&#217;           > 48 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9D1DE52D0, 16 bytes long.
 Data: < b&#222;&#209;&#217;           > 20 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9D1DE4770, 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 0x000001D9D1DE5C30, 16 bytes long.
 Data: <&#248;&#178;&#220;&#209;&#217;           > F8 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9D1DE0D70, 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 0x000001D9D1DE5730, 16 bytes long.
 Data: <&#208;&#178;&#220;&#209;&#217;           > D0 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9D1DE5280, 16 bytes long.
 Data: <&#168;&#178;&#220;&#209;&#217;           > A8 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9D1DE5AA0, 16 bytes long.
 Data: < &#178;&#220;&#209;&#217;           > 80 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9D1DE51E0, 16 bytes long.
 Data: <X&#178;&#220;&#209;&#217;           > 58 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9D1DE50F0, 16 bytes long.
 Data: <0&#178;&#220;&#209;&#217;           > 30 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9D1DE5960, 16 bytes long.
 Data: < &#178;&#220;&#209;&#217;           > 08 B2 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9D1DE0950, 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 0x000001D9D1DE50A0, 16 bytes long.
 Data: <&#224;&#177;&#220;&#209;&#217;           > E0 B1 DC D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9D1DCB1E0, 320 bytes long.
 Data: <&#160;P&#222;&#209;&#217;   P	&#222;&#209;&#217;   > A0 50 DE D1 D9 01 00 00 50 09 DE D1 D9 01 00 00 
{273} normal block at 0x000001D9D1DE5EB0, 16 bytes long.
 Data: < b&#222;&#209;&#217;           > 00 62 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9D1DE56E0, 16 bytes long.
 Data: <&#216;a&#222;&#209;&#217;           > D8 61 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9D1DE0FB0, 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 0x000001D9D1DE5DC0, 16 bytes long.
 Data: <&#176;a&#222;&#209;&#217;           > B0 61 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9D1DE05F0, 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 0x000001D9D1DE5140, 16 bytes long.
 Data: <&#248;`&#222;&#209;&#217;           > F8 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9D1DE5190, 16 bytes long.
 Data: <&#208;`&#222;&#209;&#217;           > D0 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9D1DE5050, 16 bytes long.
 Data: <&#168;`&#222;&#209;&#217;           > A8 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9D1DE5E60, 16 bytes long.
 Data: < `&#222;&#209;&#217;           > 80 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9D1DE5AF0, 16 bytes long.
 Data: <X`&#222;&#209;&#217;           > 58 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9D1DE5E10, 16 bytes long.
 Data: <0`&#222;&#209;&#217;           > 30 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9D1DE5000, 16 bytes long.
 Data: <&#240;C&#222;&#209;&#217;           > F0 43 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9D1DE43F0, 40 bytes long.
 Data: < P&#222;&#209;&#217;   &#240;a&#175;&#211;&#217;   > 00 50 DE D1 D9 01 00 00 F0 61 AF D3 D9 01 00 00 
{259} normal block at 0x000001D9D1DE5BE0, 16 bytes long.
 Data: < `&#222;&#209;&#217;           > 10 60 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9D1DE5F00, 16 bytes long.
 Data: <&#232;_&#222;&#209;&#217;           > E8 5F DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9D1DE0D10, 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 0x000001D9D1DE57D0, 16 bytes long.
 Data: <&#192;_&#222;&#209;&#217;           > C0 5F DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D9D1DE5FC0, 992 bytes long.
 Data: <&#208;W&#222;&#209;&#217;     &#222;&#209;&#217;   > D0 57 DE D1 D9 01 00 00 10 0D DE D1 D9 01 00 00 
{91} normal block at 0x000001D9D1DE0530, 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 0x000001D9D1DDD300, 16 bytes long.
 Data: <&#208; &#222;&#209;&#217;           > D0 03 DE D1 D9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D9D1DE03D0, 40 bytes long.
 Data: < &#211;&#221;&#209;&#217;   0 &#222;&#209;&#217;   > 00 D3 DD D1 D9 01 00 00 30 05 DE D1 D9 01 00 00 
{68} normal block at 0x000001D9D1DDD800, 16 bytes long.
 Data: < &#234;&#155;!&#247;           > 80 EA 9B 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9D1DDD2B0, 16 bytes long.
 Data: <@&#233;&#155;!&#247;           > 40 E9 9B 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9D1DDD210, 16 bytes long.
 Data: <&#248;W !&#247;           > F8 57 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9D1DDD0D0, 16 bytes long.
 Data: <&#216;W !&#247;           > D8 57 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9D1DDD990, 16 bytes long.
 Data: <P  !&#247;           > 50 04 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9D1DDCD60, 16 bytes long.
 Data: <0  !&#247;           > 30 04 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9D1DDD850, 16 bytes long.
 Data: <&#224;  !&#247;           > E0 02 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9D1DDD940, 16 bytes long.
 Data: <   !&#247;           > 10 04 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9D1DDDB70, 16 bytes long.
 Data: <p  !&#247;           > 70 04 98 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9D1DDD490, 16 bytes long.
 Data: < &#192;&#150;!&#247;           > 18 C0 96 21 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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