Task 38607173

Name CDK2_A15_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND9779_0
Workunit 31560823
Created 14 Apr 2026, 8:42:28 UTC
Sent 14 Apr 2026, 8:54:51 UTC
Report deadline 19 Apr 2026, 8:54:51 UTC
Received 16 Apr 2026, 13:26:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 2 hours 47 min 47 sec
CPU time 2 hours 44 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,716.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.43 MB
Peak swap size 13.20 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:38:35 (46536): wrapper (7.9.26016): starting
12:38:35 (46536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
12:38:36 (46536): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:38:36 (46536): 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
15:25:47 (46536): C:/Windows/system32/cmd.exe exited; CPU time 9878.562500
15:25:47 (46536): 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: 241834205 bytes.
Dumping objects ->
{3835554} normal block at 0x000001F660C89400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001F660C89010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001F660C89630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001F660C89080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001F660C88980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001F6629E4220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001F6629FECC0, 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) : {3835465} normal block at 0x000001F660C5D940, 8 bytes long.
 Data: <  &#194;`&#246;   > 00 00 C2 60 F6 01 00 00 
{3834690} normal block at 0x000001F6629FE110, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001F660C5D120, 8 bytes long.
 Data: <&#208;&#228; b&#246;   > D0 E4 8F 62 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F660C516E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F660C51FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F660C65C50, 16 bytes long.
 Data: <&#184;g&#198;`&#246;           > B8 67 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F660C65E30, 16 bytes long.
 Data: < g&#198;`&#246;           > 90 67 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F660C61160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F660C65610, 16 bytes long.
 Data: <hg&#198;`&#246;           > 68 67 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F660C655C0, 16 bytes long.
 Data: <@g&#198;`&#246;           > 40 67 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F660C65570, 16 bytes long.
 Data: < g&#198;`&#246;           > 18 67 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F660C662E0, 16 bytes long.
 Data: <&#240;f&#198;`&#246;           > F0 66 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F660C604A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F660C66290, 16 bytes long.
 Data: <&#232;&#238;&#196;`&#246;           > E8 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F660C60F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F660C65840, 16 bytes long.
 Data: <&#192;&#238;&#196;`&#246;           > C0 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F660C65CA0, 16 bytes long.
 Data: < &#238;&#196;`&#246;           > 98 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F660C657F0, 16 bytes long.
 Data: <p&#238;&#196;`&#246;           > 70 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F660C65CF0, 16 bytes long.
 Data: <H&#238;&#196;`&#246;           > 48 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F660C65C00, 16 bytes long.
 Data: < &#238;&#196;`&#246;           > 20 EE C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F660C66420, 16 bytes long.
 Data: <&#248;&#237;&#196;`&#246;           > F8 ED C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F660C616A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F660C65DE0, 16 bytes long.
 Data: <&#208;&#237;&#196;`&#246;           > D0 ED C4 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F660C4EDD0, 320 bytes long.
 Data: <&#224;]&#198;`&#246;   &#160; &#198;`&#246;   > E0 5D C6 60 F6 01 00 00 A0 16 C6 60 F6 01 00 00 
{278} normal block at 0x000001F660C663D0, 16 bytes long.
 Data: <&#208;f&#198;`&#246;           > D0 66 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F660C66330, 16 bytes long.
 Data: <&#168;f&#198;`&#246;           > A8 66 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F660C60EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F660C65F70, 16 bytes long.
 Data: < f&#198;`&#246;           > 80 66 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F660C617C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F660C65A20, 16 bytes long.
 Data: <&#200;e&#198;`&#246;           > C8 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F660C654D0, 16 bytes long.
 Data: <&#160;e&#198;`&#246;           > A0 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F660C661A0, 16 bytes long.
 Data: <xe&#198;`&#246;           > 78 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F660C659D0, 16 bytes long.
 Data: <Pe&#198;`&#246;           > 50 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F660C657A0, 16 bytes long.
 Data: <(e&#198;`&#246;           > 28 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F660C65660, 16 bytes long.
 Data: < e&#198;`&#246;           > 00 65 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F660C65520, 16 bytes long.
 Data: <&#224; &#198;`&#246;           > E0 02 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F660C602E0, 40 bytes long.
 Data: < U&#198;`&#246;    B&#158;b&#246;   > 20 55 C6 60 F6 01 00 00 20 42 9E 62 F6 01 00 00 
{264} normal block at 0x000001F660C66060, 16 bytes long.
 Data: <&#224;d&#198;`&#246;           > E0 64 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F660C66010, 16 bytes long.
 Data: <&#184;d&#198;`&#246;           > B8 64 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F660C618E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F660C66380, 16 bytes long.
 Data: < d&#198;`&#246;           > 90 64 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F660C66490, 992 bytes long.
 Data: < c&#198;`&#246;   &#224; &#198;`&#246;   > 80 63 C6 60 F6 01 00 00 E0 18 C6 60 F6 01 00 00 
{96} normal block at 0x000001F660C60CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F660C5D0D0, 16 bytes long.
 Data: <&#176; &#198;`&#246;           > B0 07 C6 60 F6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F660C607B0, 40 bytes long.
 Data: <&#208;&#208;&#197;`&#246;   &#224; &#198;`&#246;   > D0 D0 C5 60 F6 01 00 00 E0 0C C6 60 F6 01 00 00 
{73} normal block at 0x000001F660C5D760, 16 bytes long.
 Data: < &#234;!&#166;&#247;           > 80 EA 21 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F660C5D5D0, 16 bytes long.
 Data: <@&#233;!&#166;&#247;           > 40 E9 21 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F660C5D990, 16 bytes long.
 Data: <&#248;W &#166;&#247;           > F8 57 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F660C5DE40, 16 bytes long.
 Data: <&#216;W &#166;&#247;           > D8 57 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F660C5D3F0, 16 bytes long.
 Data: <P  &#166;&#247;           > 50 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F660C5D3A0, 16 bytes long.
 Data: <0  &#166;&#247;           > 30 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F660C5D7B0, 16 bytes long.
 Data: <&#224;  &#166;&#247;           > E0 02 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F660C5DCB0, 16 bytes long.
 Data: <   &#166;&#247;           > 10 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F660C5DC60, 16 bytes long.
 Data: <p  &#166;&#247;           > 70 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F660C5D350, 16 bytes long.
 Data: < &#192; &#166;&#247;           > 18 C0 1C A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra