Task 38626819

Name JNK1_RE_A02_A07_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND9437_0
Workunit 31576863
Created 24 Apr 2026, 10:28:59 UTC
Sent 24 Apr 2026, 10:29:50 UTC
Report deadline 29 Apr 2026, 10:29:50 UTC
Received 24 Apr 2026, 19:14:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 39 min 21 sec
CPU time 3 hours 14 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.82 MB
Peak swap size 5.39 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:11:18 (9696): wrapper (7.9.26016): starting
09:11:18 (9696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
09:11:19 (9696): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:19 (9696): 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
12:49:39 (9696): C:/Windows/system32/cmd.exe exited; CPU time 11643.031250
12:49:39 (9696): 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: 253212355 bytes.
Dumping objects ->
{3835315} normal block at 0x0000019B0A220820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000019B084E51A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000019B084E5130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x0000019B084E52F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000019B084E53D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x0000019B0A296E90, 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) : {3835227} normal block at 0x0000019B084DDE50, 8 bytes long.
 Data: <  &#180; &#155;   > 00 00 B4 08 9B 01 00 00 
{3833963} normal block at 0x0000019B084DDEF0, 8 bytes long.
 Data: <&#160;&#217;L &#155;   > A0 D9 4C 08 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019B084D1370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019B084D2960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019B084E6730, 16 bytes long.
 Data: <&#216;nN &#155;           > D8 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019B084E6320, 16 bytes long.
 Data: <&#176;nN &#155;           > B0 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B084E0170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019B084E5C40, 16 bytes long.
 Data: < nN &#155;           > 88 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B084E66E0, 16 bytes long.
 Data: <`nN &#155;           > 60 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B084E6AA0, 16 bytes long.
 Data: <8nN &#155;           > 38 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B084E62D0, 16 bytes long.
 Data: < nN &#155;           > 10 6E 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B084E54B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019B084E6960, 16 bytes long.
 Data: <&#168;&#252;L &#155;           > A8 FC 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B084E0710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019B084E6910, 16 bytes long.
 Data: < &#252;L &#155;           > 80 FC 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B084E5EC0, 16 bytes long.
 Data: <X&#252;L &#155;           > 58 FC 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B084E6230, 16 bytes long.
 Data: <0&#252;L &#155;           > 30 FC 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B084E5E20, 16 bytes long.
 Data: < &#252;L &#155;           > 08 FC 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B084E69B0, 16 bytes long.
 Data: <&#224;&#251;L &#155;           > E0 FB 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B084E6410, 16 bytes long.
 Data: <&#184;&#251;L &#155;           > B8 FB 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B084E05F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019B084E6280, 16 bytes long.
 Data: < &#251;L &#155;           > 90 FB 4C 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B084CFB90, 320 bytes long.
 Data: < bN &#155;   &#240; N &#155;   > 80 62 4E 08 9B 01 00 00 F0 05 4E 08 9B 01 00 00 
{277} normal block at 0x0000019B084E6690, 16 bytes long.
 Data: <&#240;mN &#155;           > F0 6D 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B084E63C0, 16 bytes long.
 Data: <&#200;mN &#155;           > C8 6D 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B084DF8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019B084E68C0, 16 bytes long.
 Data: <&#160;mN &#155;           > A0 6D 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B084E0050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019B084E6A50, 16 bytes long.
 Data: <&#232;lN &#155;           > E8 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B084E6190, 16 bytes long.
 Data: <&#192;lN &#155;           > C0 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B084E5D80, 16 bytes long.
 Data: < lN &#155;           > 98 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B084E6780, 16 bytes long.
 Data: <plN &#155;           > 70 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B084E5F10, 16 bytes long.
 Data: <HlN &#155;           > 48 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B084E6640, 16 bytes long.
 Data: < lN &#155;           > 20 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B084E6140, 16 bytes long.
 Data: <&#224;ON &#155;           > E0 4F 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B084E4FE0, 40 bytes long.
 Data: <@aN &#155;    n) &#155;   > 40 61 4E 08 9B 01 00 00 90 6E 29 0A 9B 01 00 00 
{263} normal block at 0x0000019B084E6870, 16 bytes long.
 Data: < lN &#155;           > 00 6C 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B084E6820, 16 bytes long.
 Data: <&#216;kN &#155;           > D8 6B 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B084E0590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019B084E6050, 16 bytes long.
 Data: <&#176;kN &#155;           > B0 6B 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B084E6BB0, 992 bytes long.
 Data: <P`N &#155;     N &#155;   > 50 60 4E 08 9B 01 00 00 90 05 4E 08 9B 01 00 00 
{95} normal block at 0x0000019B084E03B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019B084DD900, 16 bytes long.
 Data: <&#176; N &#155;           > B0 10 4E 08 9B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019B084E10B0, 40 bytes long.
 Data: < &#217;M &#155;   &#176; N &#155;   > 00 D9 4D 08 9B 01 00 00 B0 03 4E 08 9B 01 00 00 
{72} normal block at 0x0000019B084DDCC0, 16 bytes long.
 Data: < &#234;&#198;&#244;&#247;           > 80 EA C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019B084DDF40, 16 bytes long.
 Data: <@&#233;&#198;&#244;&#247;           > 40 E9 C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019B084DE260, 16 bytes long.
 Data: <&#248;W&#195;&#244;&#247;           > F8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019B084DE2B0, 16 bytes long.
 Data: <&#216;W&#195;&#244;&#247;           > D8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B084DE300, 16 bytes long.
 Data: <P &#195;&#244;&#247;           > 50 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B084DE3F0, 16 bytes long.
 Data: <0 &#195;&#244;&#247;           > 30 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B084DD770, 16 bytes long.
 Data: <&#224; &#195;&#244;&#247;           > E0 02 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B084DDBD0, 16 bytes long.
 Data: <  &#195;&#244;&#247;           > 10 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B084DD7C0, 16 bytes long.
 Data: <p &#195;&#244;&#247;           > 70 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B084DE3A0, 16 bytes long.
 Data: < &#192;&#193;&#244;&#247;           > 18 C0 C1 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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