Task 38584448

Name JNK1_A31_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6382_0
Workunit 31548009
Created 17 Dec 2025, 16:38:15 UTC
Sent 17 Dec 2025, 16:38:18 UTC
Report deadline 22 Dec 2025, 16:38:18 UTC
Received 17 Dec 2025, 20:29:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643988
Run time 3 hours 39 min 22 sec
CPU time 3 hours 35 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,626.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.76 MB
Peak swap size 6.91 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:48:01 (5152): wrapper (7.9.26016): starting
17:48:01 (5152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
17:48:02 (5152): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:48:02 (5152): 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
21:26:26 (5152): C:/Windows/system32/cmd.exe exited; CPU time 12910.828125
21:26:26 (5152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 192989835 bytes.
Dumping objects ->
{3835233} normal block at 0x0000029110D48230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000029110D48770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002910F1D4B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000002910F1D4C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002910F1D4A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000029110D53DF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000029110D6E730, 102 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) : {3835144} normal block at 0x000002910F1CD7E0, 8 bytes long.
 Data: <  &#175; &#145;   > 00 00 AF 10 91 02 00 00 
{3834542} normal block at 0x0000029110D6E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002910F1CDD80, 8 bytes long.
 Data: <&#176;Y&#222; &#145;   > B0 59 DE 10 91 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002910F1C0880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002910F1C1BD0, 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 0x000002910F1D5C90, 16 bytes long.
 Data: < f  &#145;           > 18 66 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002910F1D5920, 16 bytes long.
 Data: <&#240;e  &#145;           > F0 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002910F1D0FE0, 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 0x000002910F1D5650, 16 bytes long.
 Data: <&#200;e  &#145;           > C8 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002910F1D54C0, 16 bytes long.
 Data: <&#160;e  &#145;           > A0 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002910F1D55B0, 16 bytes long.
 Data: <xe  &#145;           > 78 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002910F1D58D0, 16 bytes long.
 Data: <Pe  &#145;           > 50 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002910F1D4BF0, 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 0x000002910F1D5BF0, 16 bytes long.
 Data: <    &#145;           > 08 06 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002910F1D1160, 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 0x000002910F1D5380, 16 bytes long.
 Data: <&#224;   &#145;           > E0 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002910F1D5B50, 16 bytes long.
 Data: <&#184;   &#145;           > B8 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002910F1D5F60, 16 bytes long.
 Data: <    &#145;           > 90 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002910F1D6230, 16 bytes long.
 Data: <h   &#145;           > 68 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002910F1D53D0, 16 bytes long.
 Data: <@   &#145;           > 40 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002910F1D57E0, 16 bytes long.
 Data: <    &#145;           > 18 05 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002910F1D0C20, 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 0x000002910F1D5880, 16 bytes long.
 Data: <&#240;   &#145;           > F0 04 1C 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002910F1C04F0, 320 bytes long.
 Data: < X  &#145;       &#145;   > 80 58 1D 0F 91 02 00 00 20 0C 1D 0F 91 02 00 00 
{276} normal block at 0x000002910F1D5830, 16 bytes long.
 Data: <0e  &#145;           > 30 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002910F1D5DD0, 16 bytes long.
 Data: < e  &#145;           > 08 65 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002910F1D10A0, 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 0x000002910F1D5C40, 16 bytes long.
 Data: <&#224;d  &#145;           > E0 64 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002910F1D1520, 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 0x000002910F1D5470, 16 bytes long.
 Data: <(d  &#145;           > 28 64 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002910F1D5A10, 16 bytes long.
 Data: < d  &#145;           > 00 64 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002910F1D59C0, 16 bytes long.
 Data: <&#216;c  &#145;           > D8 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002910F1D5420, 16 bytes long.
 Data: <&#176;c  &#145;           > B0 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002910F1D5740, 16 bytes long.
 Data: < c  &#145;           > 88 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002910F1D5B00, 16 bytes long.
 Data: <`c  &#145;           > 60 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002910F1D5600, 16 bytes long.
 Data: < G  &#145;           > 90 47 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002910F1D4790, 40 bytes long.
 Data: < V  &#145;   &#240;=&#213; &#145;   > 00 56 1D 0F 91 02 00 00 F0 3D D5 10 91 02 00 00 
{262} normal block at 0x000002910F1D5F10, 16 bytes long.
 Data: <@c  &#145;           > 40 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002910F1D5D80, 16 bytes long.
 Data: < c  &#145;           > 18 63 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002910F1D0A40, 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 0x000002910F1D6140, 16 bytes long.
 Data: <&#240;b  &#145;           > F0 62 1D 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002910F1D62F0, 992 bytes long.
 Data: <@a  &#145;   @   &#145;   > 40 61 1D 0F 91 02 00 00 40 0A 1D 0F 91 02 00 00 
{94} normal block at 0x000002910F1D0E60, 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 0x000002910F1CD790, 16 bytes long.
 Data: <&#160;&#209;  &#145;           > A0 D1 1B 0F 91 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002910F1BD1A0, 40 bytes long.
 Data: < &#215;  &#145;   `   &#145;   > 90 D7 1C 0F 91 02 00 00 60 0E 1D 0F 91 02 00 00 
{71} normal block at 0x000002910F1CD650, 16 bytes long.
 Data: < &#234;<&#150;&#246;           > 80 EA 3C 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002910F1CD740, 16 bytes long.
 Data: <@&#233;<&#150;&#246;           > 40 E9 3C 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002910F1CD510, 16 bytes long.
 Data: <&#248;W9&#150;&#246;           > F8 57 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002910F1CD290, 16 bytes long.
 Data: <&#216;W9&#150;&#246;           > D8 57 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002910F1CD560, 16 bytes long.
 Data: <P 9&#150;&#246;           > 50 04 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002910F1CD920, 16 bytes long.
 Data: <0 9&#150;&#246;           > 30 04 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002910F1CD5B0, 16 bytes long.
 Data: <&#224; 9&#150;&#246;           > E0 02 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002910F1CD010, 16 bytes long.
 Data: <  9&#150;&#246;           > 10 04 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002910F1CCFC0, 16 bytes long.
 Data: <p 9&#150;&#246;           > 70 04 39 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002910F1CD6A0, 16 bytes long.
 Data: < &#192;7&#150;&#246;           > 18 C0 37 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra