Task 38613520

Name CDK2_A03_A02_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND1782_0
Workunit 31565986
Created 16 Apr 2026, 21:15:05 UTC
Sent 16 Apr 2026, 21:15:12 UTC
Report deadline 21 Apr 2026, 21:15:12 UTC
Received 17 Apr 2026, 15:38:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 5 hours 40 min 56 sec
CPU time 5 hours 22 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 833.74 MB
Peak swap size 13.20 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:51:16 (38412): wrapper (7.9.26016): starting
11:51:16 (38412): 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
11:51:18 (38412): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:51:18 (38412): 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:\Boinc\004\slots\1\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:\Boinc\004\slots\1\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
17:37:37 (38412): C:/Windows/system32/cmd.exe exited; CPU time 19344.984375
17:37:37 (38412): 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: 701146301 bytes.
Dumping objects ->
{3835553} normal block at 0x000002C13EE10900, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x000002C140C67290, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x000002C140C67230, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x000002C140C66CF0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x000002C140C66F30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x000002C13EE10740, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x000002C13EE79FC0, 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) : {3835464} normal block at 0x000002C13EE0DC10, 8 bytes long.
 Data: <  F?&#193;   > 00 00 46 3F C1 02 00 00 
{3834689} normal block at 0x000002C13EE7A710, 140 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 0x000002C13EE0D2B0, 8 bytes long.
 Data: < E&#199;@&#193;   > 90 45 C7 40 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002C13EE01300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C13EE01F40, 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 0x000002C13EE15590, 16 bytes long.
 Data: <Hf&#225;>&#193;           > 48 66 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C13EE155E0, 16 bytes long.
 Data: < f&#225;>&#193;           > 20 66 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C13EE110D0, 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 0x000002C13EE15D10, 16 bytes long.
 Data: <&#248;e&#225;>&#193;           > F8 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C13EE15DB0, 16 bytes long.
 Data: <&#208;e&#225;>&#193;           > D0 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C13EE15CC0, 16 bytes long.
 Data: <&#168;e&#225;>&#193;           > A8 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C13EE153B0, 16 bytes long.
 Data: < e&#225;>&#193;           > 80 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C13EE107B0, 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 0x000002C13EE15810, 16 bytes long.
 Data: <&#200; &#224;>&#193;           > C8 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C13EE115B0, 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 0x000002C13EE154A0, 16 bytes long.
 Data: <&#160; &#224;>&#193;           > A0 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C13EE16210, 16 bytes long.
 Data: <x &#224;>&#193;           > 78 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C13EE16120, 16 bytes long.
 Data: <P &#224;>&#193;           > 50 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C13EE157C0, 16 bytes long.
 Data: <( &#224;>&#193;           > 28 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C13EE16080, 16 bytes long.
 Data: <  &#224;>&#193;           > 00 07 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C13EE16170, 16 bytes long.
 Data: <&#216; &#224;>&#193;           > D8 06 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C13EE111F0, 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 0x000002C13EE15D60, 16 bytes long.
 Data: <&#176; &#224;>&#193;           > B0 06 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C13EE006B0, 320 bytes long.
 Data: <`]&#225;>&#193;   &#240; &#225;>&#193;   > 60 5D E1 3E C1 02 00 00 F0 11 E1 3E C1 02 00 00 
{276} normal block at 0x000002C13EE16030, 16 bytes long.
 Data: <`e&#225;>&#193;           > 60 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C13EE160D0, 16 bytes long.
 Data: <8e&#225;>&#193;           > 38 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C13EE10A10, 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 0x000002C13EE15360, 16 bytes long.
 Data: < e&#225;>&#193;           > 10 65 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C13EE11910, 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 0x000002C13EE15770, 16 bytes long.
 Data: <Xd&#225;>&#193;           > 58 64 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C13EE15FE0, 16 bytes long.
 Data: <0d&#225;>&#193;           > 30 64 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C13EE15EF0, 16 bytes long.
 Data: < d&#225;>&#193;           > 08 64 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C13EE15720, 16 bytes long.
 Data: <&#224;c&#225;>&#193;           > E0 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C13EE15A40, 16 bytes long.
 Data: <&#184;c&#225;>&#193;           > B8 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C13EE161C0, 16 bytes long.
 Data: < c&#225;>&#193;           > 90 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C13EE15F90, 16 bytes long.
 Data: <  &#225;>&#193;           > 80 05 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C13EE10580, 40 bytes long.
 Data: < _&#225;>&#193;   @ &#225;>&#193;   > 90 5F E1 3E C1 02 00 00 40 07 E1 3E C1 02 00 00 
{262} normal block at 0x000002C13EE162B0, 16 bytes long.
 Data: <pc&#225;>&#193;           > 70 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C13EE15F40, 16 bytes long.
 Data: <Hc&#225;>&#193;           > 48 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C13EE11010, 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 0x000002C13EE15C70, 16 bytes long.
 Data: < c&#225;>&#193;           > 20 63 E1 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C13EE16320, 992 bytes long.
 Data: <p\&#225;>&#193;     &#225;>&#193;   > 70 5C E1 3E C1 02 00 00 10 10 E1 3E C1 02 00 00 
{94} normal block at 0x000002C13EE11790, 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 0x000002C13EE0DBC0, 16 bytes long.
 Data: <  &#224;>&#193;           > 20 04 E0 3E C1 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002C13EE00420, 40 bytes long.
 Data: <&#192;&#219;&#224;>&#193;     &#225;>&#193;   > C0 DB E0 3E C1 02 00 00 90 17 E1 3E C1 02 00 00 
{71} normal block at 0x000002C13EE0DD50, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C13EE0D670, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C13EE0DCB0, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C13EE0D620, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C13EE0D120, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C13EE0DB70, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C13EE0D580, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C13EE0D440, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C13EE0D210, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C13EE0D3A0, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra