Task 38582886

Name JNK1_A24_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1971_0
Workunit 31547120
Created 13 Dec 2025, 14:08:04 UTC
Sent 13 Dec 2025, 14:08:08 UTC
Report deadline 18 Dec 2025, 14:08:08 UTC
Received 14 Dec 2025, 2:33:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 5 hours 23 min 5 sec
CPU time 5 hours 23 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.73 MB
Peak swap size 9.90 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:05:27 (18776): wrapper (7.9.26016): starting
06:05:27 (18776): 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
06:05:30 (18776): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:05:30 (18776): 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 'D:\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 'D:\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
11:22:20 (18776): C:/Windows/system32/cmd.exe exited; CPU time 19385.468750
11:22:20 (18776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 381330023 bytes.
Dumping objects ->
{3835582} normal block at 0x000002B5F30E5B80, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000002B5F50D22A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000002B5F50D2840, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000002B5F50D19A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000002B5F50D26C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000002B5F30E5B10, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000002B5F314AF20, 140 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) : {3835493} normal block at 0x000002B5F30DE3E0, 8 bytes long.
 Data: <    &#181;   > 00 00 0B F3 B5 02 00 00 
{3834771} normal block at 0x000002B5F314ABE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000002B5F30DE7F0, 8 bytes long.
 Data: < &#223;  &#181;   > E0 DF 0C F3 B5 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002B5F30D1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002B5F30D2A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002B5F30E67E0, 16 bytes long.
 Data: < s  &#181;           > E8 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B5F30E69C0, 16 bytes long.
 Data: <&#192;s  &#181;           > C0 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B5F30E0780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002B5F30E6F60, 16 bytes long.
 Data: < s  &#181;           > 98 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B5F30E66F0, 16 bytes long.
 Data: <ps  &#181;           > 70 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B5F30E7000, 16 bytes long.
 Data: <Hs  &#181;           > 48 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B5F30E6F10, 16 bytes long.
 Data: < s  &#181;           > 20 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B5F30E58E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002B5F30E6970, 16 bytes long.
 Data: <&#184;   &#181;           > B8 19 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B5F30DFF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002B5F30E61F0, 16 bytes long.
 Data: <    &#181;           > 90 19 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B5F30E6E70, 16 bytes long.
 Data: <h   &#181;           > 68 19 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B5F30E61A0, 16 bytes long.
 Data: <@   &#181;           > 40 19 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B5F30E6B50, 16 bytes long.
 Data: <    &#181;           > 18 19 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B5F30E6DD0, 16 bytes long.
 Data: <    &#181;           > F0 18 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B5F30E6880, 16 bytes long.
 Data: <&#200;   &#181;           > C8 18 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B5F30E0300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002B5F30E6E20, 16 bytes long.
 Data: <    &#181;           > A0 18 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B5F30E18A0, 320 bytes long.
 Data: < n  &#181;       &#181;   > 20 6E 0E F3 B5 02 00 00 00 03 0E F3 B5 02 00 00 
{280} normal block at 0x000002B5F30E6830, 16 bytes long.
 Data: < s  &#181;           > 00 73 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B5F30E6920, 16 bytes long.
 Data: <&#216;r  &#181;           > D8 72 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B5F30E02A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002B5F30E66A0, 16 bytes long.
 Data: <&#176;r  &#181;           > B0 72 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B5F30DFBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002B5F30E6510, 16 bytes long.
 Data: < q  &#181;           > F8 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B5F30E62E0, 16 bytes long.
 Data: <&#208;q  &#181;           > D0 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B5F30E64C0, 16 bytes long.
 Data: <&#168;q  &#181;           > A8 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B5F30E6330, 16 bytes long.
 Data: < q  &#181;           > 80 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B5F30E68D0, 16 bytes long.
 Data: <Xq  &#181;           > 58 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B5F30E6650, 16 bytes long.
 Data: <0q  &#181;           > 30 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B5F30E6380, 16 bytes long.
 Data: <&#208;U  &#181;           > D0 55 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B5F30E55D0, 40 bytes long.
 Data: < c  &#181;    [  &#181;   > 80 63 0E F3 B5 02 00 00 10 5B 0E F3 B5 02 00 00 
{266} normal block at 0x000002B5F30E6600, 16 bytes long.
 Data: < q  &#181;           > 10 71 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B5F30E6EC0, 16 bytes long.
 Data: < p  &#181;           > E8 70 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B5F30E04E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002B5F30E6BF0, 16 bytes long.
 Data: <&#192;p  &#181;           > C0 70 0E F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B5F30E70C0, 992 bytes long.
 Data: < k  &#181;       &#181;   > F0 6B 0E F3 B5 02 00 00 E0 04 0E F3 B5 02 00 00 
{98} normal block at 0x000002B5F30E06C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002B5F30DE110, 16 bytes long.
 Data: < &#201;  &#181;           > A0 C9 0C F3 B5 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002B5F30CC9A0, 40 bytes long.
 Data: <    &#181;   &#192;   &#181;   > 10 E1 0D F3 B5 02 00 00 C0 06 0E F3 B5 02 00 00 
{73} normal block at 0x000002B5F30DDA30, 16 bytes long.
 Data: <  Sg            > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B5F30DE070, 16 bytes long.
 Data: <@ Sg            > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B5F30DDB20, 16 bytes long.
 Data: < WPg            > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B5F30DDAD0, 16 bytes long.
 Data: <&#216;WPg            > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B5F30DDEE0, 16 bytes long.
 Data: <P Pg            > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B5F30DE200, 16 bytes long.
 Data: <0 Pg            > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B5F30DE1B0, 16 bytes long.
 Data: <  Pg            > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B5F30DDDF0, 16 bytes long.
 Data: <  Pg            > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B5F30DE2A0, 16 bytes long.
 Data: <p Pg            > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B5F30DDB70, 16 bytes long.
 Data: < &#192;Ng            > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra