Task 38613818

Name CDK2_A14_A02_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND9403_0
Workunit 31566241
Created 17 Apr 2026, 2:24:26 UTC
Sent 17 Apr 2026, 2:24:30 UTC
Report deadline 22 Apr 2026, 2:24:30 UTC
Received 17 Apr 2026, 7:24:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 36 min 10 sec
CPU time 4 hours 36 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 824.99 MB
Peak swap size 10.10 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:50:08 (15276): wrapper (7.9.26016): starting
19:50:08 (15276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
19:50:09 (15276): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:50:09 (15276): 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
00:23:54 (15276): C:/Windows/system32/cmd.exe exited; CPU time 16570.937500
00:23:54 (15276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 332286119 bytes.
Dumping objects ->
{3835428} normal block at 0x0000024560335FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000024560335F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000024560335EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000245603363C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000024560336120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000245620A78B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x000002456032DCE0, 8 bytes long.
 Data: <  .`E   > 00 00 2E 60 45 02 00 00 
{3833957} normal block at 0x000002456032D650, 8 bytes long.
 Data: <&#192;E bE   > C0 45 10 62 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024560321610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024560321F20, 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 0x0000024560334C40, 16 bytes long.
 Data: <8]3`E           > 38 5D 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024560334790, 16 bytes long.
 Data: < ]3`E           > 10 5D 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024560331150, 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 0x00000245603350A0, 16 bytes long.
 Data: <&#232;\3`E           > E8 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245603347E0, 16 bytes long.
 Data: <&#192;\3`E           > C0 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024560334BF0, 16 bytes long.
 Data: < \3`E           > 98 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024560334D30, 16 bytes long.
 Data: <p\3`E           > 70 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024560336510, 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 0x0000024560334970, 16 bytes long.
 Data: <  2`E           > 18 07 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024560330D30, 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 0x0000024560334920, 16 bytes long.
 Data: <&#240; 2`E           > F0 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245603352D0, 16 bytes long.
 Data: <&#200; 2`E           > C8 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024560335370, 16 bytes long.
 Data: <&#160; 2`E           > A0 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024560334F60, 16 bytes long.
 Data: <x 2`E           > 78 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024560334AB0, 16 bytes long.
 Data: <P 2`E           > 50 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024560335050, 16 bytes long.
 Data: <( 2`E           > 28 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245603310F0, 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 0x00000245603350F0, 16 bytes long.
 Data: <  2`E           > 00 06 32 60 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024560320600, 320 bytes long.
 Data: <&#240;P3`E   &#240; 3`E   > F0 50 33 60 45 02 00 00 F0 10 33 60 45 02 00 00 
{274} normal block at 0x0000024560335410, 16 bytes long.
 Data: <P\3`E           > 50 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245603353C0, 16 bytes long.
 Data: <(\3`E           > 28 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024560331090, 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 0x0000024560335000, 16 bytes long.
 Data: < \3`E           > 00 5C 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024560330910, 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 0x0000024560335230, 16 bytes long.
 Data: <H[3`E           > 48 5B 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024560334F10, 16 bytes long.
 Data: < [3`E           > 20 5B 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024560335460, 16 bytes long.
 Data: <&#248;Z3`E           > F8 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024560334D80, 16 bytes long.
 Data: <&#208;Z3`E           > D0 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024560334C90, 16 bytes long.
 Data: <&#168;Z3`E           > A8 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024560334BA0, 16 bytes long.
 Data: < Z3`E           > 80 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024560334DD0, 16 bytes long.
 Data: <0&#210;1`E           > 30 D2 31 60 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002456031D230, 40 bytes long.
 Data: <&#208;M3`E   &#176;x bE   > D0 4D 33 60 45 02 00 00 B0 78 0A 62 45 02 00 00 
{260} normal block at 0x0000024560334830, 16 bytes long.
 Data: <`Z3`E           > 60 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024560334E20, 16 bytes long.
 Data: <8Z3`E           > 38 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024560331330, 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 0x0000024560334A60, 16 bytes long.
 Data: < Z3`E           > 10 5A 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024560335A10, 992 bytes long.
 Data: <`J3`E   0 3`E   > 60 4A 33 60 45 02 00 00 30 13 33 60 45 02 00 00 
{92} normal block at 0x0000024560331210, 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 0x000002456032DDD0, 16 bytes long.
 Data: <0 3`E           > 30 06 33 60 45 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024560330630, 40 bytes long.
 Data: <&#208;&#221;2`E     3`E   > D0 DD 32 60 45 02 00 00 10 12 33 60 45 02 00 00 
{69} normal block at 0x000002456032D600, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002456032D240, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002456032D8D0, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002456032D7E0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002456032D830, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002456032DBF0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002456032DB50, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002456032D790, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002456032D740, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002456032D060, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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