Task 38613360

Name CDK2_A03_A02_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND9436_0
Workunit 31565855
Created 16 Apr 2026, 19:01:44 UTC
Sent 16 Apr 2026, 19:01:49 UTC
Report deadline 21 Apr 2026, 19:01:49 UTC
Received 17 Apr 2026, 12:14:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 5 hours 30 min 40 sec
CPU time 5 hours 25 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.88 MB
Peak swap size 8.62 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:44:49 (16776): wrapper (7.9.26016): starting
08:44:49 (16776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
08:44:52 (16776): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:44:52 (16776): 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\Data\slots\2\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\Data\slots\2\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
14:13:53 (16776): C:/Windows/system32/cmd.exe exited; CPU time 19545.484375
14:13:53 (16776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 369328971 bytes.
Dumping objects ->
{3835280} normal block at 0x000002BF761BCDB0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x000002BF76250880, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x000002BF762507C0, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x000002BF76250E80, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x000002BF76251960, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x000002BF761BCF00, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x000002BF7454CDE0, 141 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) : {3835191} normal block at 0x000002BF744ED860, 8 bytes long.
 Data: <  Kt&#191;   > 00 00 4B 74 BF 02 00 00 
{3834568} normal block at 0x000002BF7454CD10, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002BF744ED450, 8 bytes long.
 Data: <&#176;&#216;Mt&#191;   > B0 D8 4D 74 BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BF744E0700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BF744E1E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002BF744F5DC0, 16 bytes long.
 Data: <xiOt&#191;           > 78 69 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BF744F5C80, 16 bytes long.
 Data: <PiOt&#191;           > 50 69 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BF744F09F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002BF744F58C0, 16 bytes long.
 Data: <(iOt&#191;           > 28 69 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BF744F5E60, 16 bytes long.
 Data: < iOt&#191;           > 00 69 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BF744F63B0, 16 bytes long.
 Data: <&#216;hOt&#191;           > D8 68 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BF744F6360, 16 bytes long.
 Data: <&#176;hOt&#191;           > B0 68 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BF744F3B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002BF744F5A50, 16 bytes long.
 Data: < &#239;Mt&#191;           > 98 EF 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BF744F0E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002BF744F5E10, 16 bytes long.
 Data: <p&#239;Mt&#191;           > 70 EF 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BF744F5870, 16 bytes long.
 Data: <H&#239;Mt&#191;           > 48 EF 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BF744F6310, 16 bytes long.
 Data: < &#239;Mt&#191;           > 20 EF 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BF744F5C30, 16 bytes long.
 Data: <&#248;&#238;Mt&#191;           > F8 EE 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BF744F5D20, 16 bytes long.
 Data: <&#208;&#238;Mt&#191;           > D0 EE 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BF744F5BE0, 16 bytes long.
 Data: <&#168;&#238;Mt&#191;           > A8 EE 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BF744F1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002BF744F6090, 16 bytes long.
 Data: < &#238;Mt&#191;           > 80 EE 4D 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BF744DEE80, 320 bytes long.
 Data: < `Ot&#191;   P Ot&#191;   > 90 60 4F 74 BF 02 00 00 50 10 4F 74 BF 02 00 00 
{274} normal block at 0x000002BF744F6270, 16 bytes long.
 Data: < hOt&#191;           > 90 68 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BF744F6040, 16 bytes long.
 Data: <hhOt&#191;           > 68 68 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BF744F0990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002BF744F5730, 16 bytes long.
 Data: <@hOt&#191;           > 40 68 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BF744F16B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002BF744F59B0, 16 bytes long.
 Data: < gOt&#191;           > 88 67 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BF744F5B90, 16 bytes long.
 Data: <`gOt&#191;           > 60 67 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BF744F5B40, 16 bytes long.
 Data: <8gOt&#191;           > 38 67 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BF744F5F00, 16 bytes long.
 Data: < gOt&#191;           > 10 67 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BF744F61D0, 16 bytes long.
 Data: <&#232;fOt&#191;           > E8 66 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BF744F56E0, 16 bytes long.
 Data: <&#192;fOt&#191;           > C0 66 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BF744F5F50, 16 bytes long.
 Data: <@:Ot&#191;           > 40 3A 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BF744F3A40, 40 bytes long.
 Data: <P_Ot&#191;    &#207; v&#191;   > 50 5F 4F 74 BF 02 00 00 00 CF 1B 76 BF 02 00 00 
{260} normal block at 0x000002BF744F5CD0, 16 bytes long.
 Data: <&#160;fOt&#191;           > A0 66 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BF744F5D70, 16 bytes long.
 Data: <xfOt&#191;           > 78 66 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BF744F0A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002BF744F5FA0, 16 bytes long.
 Data: <PfOt&#191;           > 50 66 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BF744F6650, 992 bytes long.
 Data: <&#160;_Ot&#191;   P Ot&#191;   > A0 5F 4F 74 BF 02 00 00 50 0A 4F 74 BF 02 00 00 
{92} normal block at 0x000002BF744F1110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002BF744ED720, 16 bytes long.
 Data: <P=Ot&#191;           > 50 3D 4F 74 BF 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BF744F3D50, 40 bytes long.
 Data: < &#215;Nt&#191;     Ot&#191;   > 20 D7 4E 74 BF 02 00 00 10 11 4F 74 BF 02 00 00 
{69} normal block at 0x000002BF744EDC70, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BF744EDF40, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BF744ED680, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BF744ED6D0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BF744ED5E0, 16 bytes long.
 Data: <P   &#247;           > 50 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BF744ED590, 16 bytes long.
 Data: <0   &#247;           > 30 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BF744ED090, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BF744ED1D0, 16 bytes long.
 Data: <    &#247;           > 10 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BF744ED810, 16 bytes long.
 Data: <p   &#247;           > 70 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BF744EDBD0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 08 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra