Task 38582631

Name JNK1_A20_A01_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1384_0
Workunit 31546916
Created 13 Dec 2025, 8:38:56 UTC
Sent 13 Dec 2025, 8:39:07 UTC
Report deadline 18 Dec 2025, 8:39:07 UTC
Received 13 Dec 2025, 23:04:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 8 hours 16 min 36 sec
CPU time 8 hours 16 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.23 MB
Peak swap size 7.01 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:37:15 (548): wrapper (7.9.26016): starting
05:37:15 (548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
05:37:17 (548): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:17 (548): 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\10\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\10\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
15:00:49 (548): C:/Windows/system32/cmd.exe exited; CPU time 29796.031250
15:00:49 (548): 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: 443569169 bytes.
Dumping objects ->
{3835333} normal block at 0x0000025CC42FA980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x0000025CC2654B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000025CC26547F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x0000025CC2654710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000025CC2654A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x0000025CC42E9C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000025CC267AAD0, 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) : {3835244} normal block at 0x0000025CC264DC90, 8 bytes long.
 Data: <  &#163;&#194;\   > 00 00 A3 C2 5C 02 00 00 
{3834596} normal block at 0x0000025CC263BF10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000025CC264D830, 8 bytes long.
 Data: < &#213;c&#194;\   > 90 D5 63 C2 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025CC2640700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025CC2641950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025CC2655B40, 16 bytes long.
 Data: < fe&#194;\           > 08 66 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025CC2655AF0, 16 bytes long.
 Data: <&#224;ee&#194;\           > E0 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CC2650910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025CC2655550, 16 bytes long.
 Data: <&#184;ee&#194;\           > B8 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025CC2656090, 16 bytes long.
 Data: < ee&#194;\           > 90 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CC2655FA0, 16 bytes long.
 Data: <hee&#194;\           > 68 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025CC2655AA0, 16 bytes long.
 Data: <@ee&#194;\           > 40 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CC2654B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025CC26554B0, 16 bytes long.
 Data: <H&#179;c&#194;\           > 48 B3 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025CC26512D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025CC26553C0, 16 bytes long.
 Data: < &#179;c&#194;\           > 20 B3 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CC2655460, 16 bytes long.
 Data: <&#248;&#178;c&#194;\           > F8 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025CC26555A0, 16 bytes long.
 Data: <&#208;&#178;c&#194;\           > D0 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025CC2655BE0, 16 bytes long.
 Data: <&#168;&#178;c&#194;\           > A8 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CC2655820, 16 bytes long.
 Data: < &#178;c&#194;\           > 80 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025CC2655500, 16 bytes long.
 Data: <X&#178;c&#194;\           > 58 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CC26514B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025CC2655F50, 16 bytes long.
 Data: <0&#178;c&#194;\           > 30 B2 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CC263B230, 320 bytes long.
 Data: <P_e&#194;\   &#176; e&#194;\   > 50 5F 65 C2 5C 02 00 00 B0 14 65 C2 5C 02 00 00 
{275} normal block at 0x0000025CC26556E0, 16 bytes long.
 Data: < ee&#194;\           > 20 65 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025CC2655A00, 16 bytes long.
 Data: <&#248;de&#194;\           > F8 64 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CC2651330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025CC2655370, 16 bytes long.
 Data: <&#208;de&#194;\           > D0 64 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025CC2650850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025CC26559B0, 16 bytes long.
 Data: < de&#194;\           > 18 64 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025CC2655B90, 16 bytes long.
 Data: <&#240;ce&#194;\           > F0 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CC2655960, 16 bytes long.
 Data: <&#200;ce&#194;\           > C8 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025CC2655D20, 16 bytes long.
 Data: <&#160;ce&#194;\           > A0 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025CC26557D0, 16 bytes long.
 Data: <xce&#194;\           > 78 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CC2655DC0, 16 bytes long.
 Data: <Pce&#194;\           > 50 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025CC2655F00, 16 bytes long.
 Data: < Ge&#194;\           > 80 47 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CC2654780, 40 bytes long.
 Data: < _e&#194;\    &#156;.&#196;\   > 00 5F 65 C2 5C 02 00 00 80 9C 2E C4 5C 02 00 00 
{261} normal block at 0x0000025CC2655910, 16 bytes long.
 Data: <0ce&#194;\           > 30 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025CC2655640, 16 bytes long.
 Data: < ce&#194;\           > 08 63 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CC2650CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025CC2655780, 16 bytes long.
 Data: <&#224;be&#194;\           > E0 62 65 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025CC26562E0, 992 bytes long.
 Data: < We&#194;\   &#208; e&#194;\   > 80 57 65 C2 5C 02 00 00 D0 0C 65 C2 5C 02 00 00 
{93} normal block at 0x0000025CC26516F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025CC264D060, 16 bytes long.
 Data: < &#197;c&#194;\           > 10 C5 63 C2 5C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025CC263C510, 40 bytes long.
 Data: <`&#208;d&#194;\   &#240; e&#194;\   > 60 D0 64 C2 5C 02 00 00 F0 16 65 C2 5C 02 00 00 
{70} normal block at 0x0000025CC264D3D0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025CC264DB50, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025CC264D1F0, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025CC264D9C0, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025CC264D7E0, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025CC264CFC0, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025CC264DE70, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CC264CF20, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025CC264DA10, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025CC264DD30, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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