Task 38582481

Name JNK1_A24_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6504_0
Workunit 31546789
Created 13 Dec 2025, 5:52:55 UTC
Sent 13 Dec 2025, 5:52:56 UTC
Report deadline 18 Dec 2025, 5:52:56 UTC
Received 13 Dec 2025, 11:33:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585486
Run time 4 hours 54 min 48 sec
CPU time 4 hours 54 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,380.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.52 MB
Peak swap size 6.86 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:21:25 (6840): wrapper (7.9.26016): starting
00:21:25 (6840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
00:21:28 (6840): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:21:28 (6840): 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\3\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\3\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
05:27:51 (6840): C:/Windows/system32/cmd.exe exited; CPU time 17688.750000
05:27:51 (6840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 337947409 bytes.
Dumping objects ->
{3835256} normal block at 0x000001FB31CEA3E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001FB31CC4F30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001FB31CC4DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001FB31CC5080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001FB31CC4D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001FB339D5790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001FB31CBD910, 8 bytes long.
 Data: <  -2&#251;   > 00 00 2D 32 FB 01 00 00 
{3833961} normal block at 0x000001FB31CBD5A0, 8 bytes long.
 Data: <0F&#166;3&#251;   > 30 46 A6 33 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FB31CB1080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FB31CB1FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FB31CC6180, 16 bytes long.
 Data: <&#248;k&#204;1&#251;           > F8 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FB31CC65E0, 16 bytes long.
 Data: <&#208;k&#204;1&#251;           > D0 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB31CBFB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FB31CC5F50, 16 bytes long.
 Data: <&#168;k&#204;1&#251;           > A8 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB31CC5E60, 16 bytes long.
 Data: < k&#204;1&#251;           > 80 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB31CC67C0, 16 bytes long.
 Data: <Xk&#204;1&#251;           > 58 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB31CC5960, 16 bytes long.
 Data: <0k&#204;1&#251;           > 30 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB31CC4D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FB31CC5E10, 16 bytes long.
 Data: < 	&#203;1&#251;           > 08 09 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB31CBF770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FB31CC6590, 16 bytes long.
 Data: <&#224; &#203;1&#251;           > E0 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB31CC5D70, 16 bytes long.
 Data: <&#184; &#203;1&#251;           > B8 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB31CC5C30, 16 bytes long.
 Data: <  &#203;1&#251;           > 90 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB31CC5DC0, 16 bytes long.
 Data: <h &#203;1&#251;           > 68 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB31CC5D20, 16 bytes long.
 Data: <@ &#203;1&#251;           > 40 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB31CC5A50, 16 bytes long.
 Data: <  &#203;1&#251;           > 18 08 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB31CBF7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FB31CC5B90, 16 bytes long.
 Data: <&#240; &#203;1&#251;           > F0 07 CB 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB31CB07F0, 320 bytes long.
 Data: < [&#204;1&#251;   &#208;&#247;&#203;1&#251;   > 90 5B CC 31 FB 01 00 00 D0 F7 CB 31 FB 01 00 00 
{276} normal block at 0x000001FB31CC64F0, 16 bytes long.
 Data: < k&#204;1&#251;           > 10 6B CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB31CC5910, 16 bytes long.
 Data: <&#232;j&#204;1&#251;           > E8 6A CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB31CBFB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FB31CC5EB0, 16 bytes long.
 Data: <&#192;j&#204;1&#251;           > C0 6A CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB31CBFA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FB31CC6400, 16 bytes long.
 Data: < j&#204;1&#251;           > 08 6A CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB31CC6270, 16 bytes long.
 Data: <&#224;i&#204;1&#251;           > E0 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB31CC5C80, 16 bytes long.
 Data: <&#184;i&#204;1&#251;           > B8 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB31CC5B40, 16 bytes long.
 Data: < i&#204;1&#251;           > 90 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB31CC5AA0, 16 bytes long.
 Data: <hi&#204;1&#251;           > 68 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB31CC63B0, 16 bytes long.
 Data: <@i&#204;1&#251;           > 40 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB31CC6860, 16 bytes long.
 Data: <`Q&#204;1&#251;           > 60 51 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB31CC5160, 40 bytes long.
 Data: <`h&#204;1&#251;    W 3&#251;   > 60 68 CC 31 FB 01 00 00 90 57 9D 33 FB 01 00 00 
{262} normal block at 0x000001FB31CC6220, 16 bytes long.
 Data: < i&#204;1&#251;           > 20 69 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB31CC5BE0, 16 bytes long.
 Data: <&#248;h&#204;1&#251;           > F8 68 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB31CBF590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FB31CC5CD0, 16 bytes long.
 Data: <&#208;h&#204;1&#251;           > D0 68 CC 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB31CC68D0, 992 bytes long.
 Data: <&#208;\&#204;1&#251;    &#245;&#203;1&#251;   > D0 5C CC 31 FB 01 00 00 90 F5 CB 31 FB 01 00 00 
{94} normal block at 0x000001FB31CBF710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FB31CBD320, 16 bytes long.
 Data: <0&#212;&#202;1&#251;           > 30 D4 CA 31 FB 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FB31CAD430, 40 bytes long.
 Data: < &#211;&#203;1&#251;    &#247;&#203;1&#251;   > 20 D3 CB 31 FB 01 00 00 10 F7 CB 31 FB 01 00 00 
{71} normal block at 0x000001FB31CBE0E0, 16 bytes long.
 Data: < &#234;)0&#247;           > 80 EA 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FB31CBDFA0, 16 bytes long.
 Data: <@&#233;)0&#247;           > 40 E9 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FB31CBE090, 16 bytes long.
 Data: <&#248;W&0&#247;           > F8 57 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB31CBD500, 16 bytes long.
 Data: <&#216;W&0&#247;           > D8 57 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB31CBD4B0, 16 bytes long.
 Data: <P &0&#247;           > 50 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB31CBD460, 16 bytes long.
 Data: <0 &0&#247;           > 30 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB31CBD2D0, 16 bytes long.
 Data: <&#224; &0&#247;           > E0 02 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB31CBDAA0, 16 bytes long.
 Data: <  &0&#247;           > 10 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB31CBD8C0, 16 bytes long.
 Data: <p &0&#247;           > 70 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB31CBD870, 16 bytes long.
 Data: < &#192;$0&#247;           > 18 C0 24 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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