Task 38605891

Name JNK1_A10_A07_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND4675_0
Workunit 31559707
Created 14 Apr 2026, 6:27:13 UTC
Sent 14 Apr 2026, 6:27:14 UTC
Report deadline 19 Apr 2026, 6:27:14 UTC
Received 14 Apr 2026, 20:12:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617829
Run time 13 hours 44 min 31 sec
CPU time 12 hours 7 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,721.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.43 MB
Peak swap size 3.69 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:28:56 (1832472): wrapper (7.9.26016): starting
08:28:56 (1832472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
08:28:58 (1832472): Library/usr/bin/tar.exe exited; CPU time 0.109375
08:28:58 (1832472): 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
22:11:52 (1832472): C:/Windows/system32/cmd.exe exited; CPU time 43651.546875
22:11:52 (1832472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 950937937 bytes.
Dumping objects ->
{3835542} normal block at 0x000001A7088FB4B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001A7088FB7C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001A7088FABF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x000001A7088FAE90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000001A7088FAF00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x000001A7088FA340, 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) : {3835454} normal block at 0x000001A7088CDC20, 8 bytes long.
 Data: <  &#213; &#167;   > 00 00 D5 08 A7 01 00 00 
{3833967} normal block at 0x000001A7088CE030, 8 bytes long.
 Data: <&#192;&#221;&#139; &#167;   > C0 DD 8B 08 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A7088C11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A7088C2450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001A7088D5DC0, 16 bytes long.
 Data: <&#184;e  &#167;           > B8 65 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A7088D5D70, 16 bytes long.
 Data: < e  &#167;           > 90 65 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A7088D0890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001A7088D54B0, 16 bytes long.
 Data: <he  &#167;           > 68 65 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7088D5D20, 16 bytes long.
 Data: <@e  &#167;           > 40 65 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A7088D5460, 16 bytes long.
 Data: < e  &#167;           > 18 65 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7088D5370, 16 bytes long.
 Data: <&#240;d  &#167;           > F0 64 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7088D3840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001A7088D5640, 16 bytes long.
 Data: <x&#187;&#139; &#167;           > 78 BB 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7088D06B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001A7088D5FA0, 16 bytes long.
 Data: <P&#187;&#139; &#167;           > 50 BB 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A7088D5410, 16 bytes long.
 Data: <(&#187;&#139; &#167;           > 28 BB 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A7088D6220, 16 bytes long.
 Data: < &#187;&#139; &#167;           > 00 BB 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7088D5B40, 16 bytes long.
 Data: <&#216;&#186;&#139; &#167;           > D8 BA 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7088D5A00, 16 bytes long.
 Data: <&#176;&#186;&#139; &#167;           > B0 BA 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7088D5960, 16 bytes long.
 Data: < &#186;&#139; &#167;           > 88 BA 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7088D0470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001A7088D5C80, 16 bytes long.
 Data: <`&#186;&#139; &#167;           > 60 BA 8B 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7088BBA60, 320 bytes long.
 Data: < \  &#167;   p   &#167;   > 80 5C 8D 08 A7 01 00 00 70 04 8D 08 A7 01 00 00 
{279} normal block at 0x000001A7088D5E60, 16 bytes long.
 Data: <&#208;d  &#167;           > D0 64 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7088D61D0, 16 bytes long.
 Data: <&#168;d  &#167;           > A8 64 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A7088D0290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001A7088D59B0, 16 bytes long.
 Data: < d  &#167;           > 80 64 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7088D0410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001A7088D5F50, 16 bytes long.
 Data: <&#200;c  &#167;           > C8 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7088D5AF0, 16 bytes long.
 Data: <&#160;c  &#167;           > A0 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A7088D5820, 16 bytes long.
 Data: <xc  &#167;           > 78 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7088D5910, 16 bytes long.
 Data: <Pc  &#167;           > 50 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7088D5690, 16 bytes long.
 Data: <(c  &#167;           > 28 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7088D5C30, 16 bytes long.
 Data: < c  &#167;           > 00 63 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7088D5CD0, 16 bytes long.
 Data: <0<  &#167;           > 30 3C 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7088D3C30, 40 bytes long.
 Data: <&#208;\  &#167;   @&#163;  &#167;   > D0 5C 8D 08 A7 01 00 00 40 A3 8F 08 A7 01 00 00 
{265} normal block at 0x000001A7088D6180, 16 bytes long.
 Data: <&#224;b  &#167;           > E0 62 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7088D6040, 16 bytes long.
 Data: <&#184;b  &#167;           > B8 62 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7088D0230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001A7088D60E0, 16 bytes long.
 Data: < b  &#167;           > 90 62 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7088D6290, 992 bytes long.
 Data: <&#224;`  &#167;   0   &#167;   > E0 60 8D 08 A7 01 00 00 30 02 8D 08 A7 01 00 00 
{97} normal block at 0x000001A7088D07D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001A7088CE760, 16 bytes long.
 Data: <&#176;8  &#167;           > B0 38 8D 08 A7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A7088D38B0, 40 bytes long.
 Data: <`&#231;&#140; &#167;   &#208;   &#167;   > 60 E7 8C 08 A7 01 00 00 D0 07 8D 08 A7 01 00 00 
{74} normal block at 0x000001A7088CE620, 16 bytes long.
 Data: < &#234;(s&#247;           > 80 EA 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A7088CDCC0, 16 bytes long.
 Data: <@&#233;(s&#247;           > 40 E9 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A7088CE940, 16 bytes long.
 Data: <&#248;W%s&#247;           > F8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A7088CE3A0, 16 bytes long.
 Data: <&#216;W%s&#247;           > D8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A7088CE440, 16 bytes long.
 Data: <P %s&#247;           > 50 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7088CDD10, 16 bytes long.
 Data: <0 %s&#247;           > 30 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7088CDFE0, 16 bytes long.
 Data: <&#224; %s&#247;           > E0 02 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7088CE5D0, 16 bytes long.
 Data: <  %s&#247;           > 10 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7088CE580, 16 bytes long.
 Data: <p %s&#247;           > 70 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7088CE350, 16 bytes long.
 Data: < &#192;#s&#247;           > 18 C0 23 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra