Task 38607228

Name CDK2_A12_A10_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1866_1
Workunit 31560802
Created 14 Apr 2026, 8:53:35 UTC
Sent 14 Apr 2026, 8:54:51 UTC
Report deadline 19 Apr 2026, 8:54:51 UTC
Received 16 Apr 2026, 10:38:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 2 hours 48 min 54 sec
CPU time 2 hours 48 min 54 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 837.00 MB
Peak swap size 13.20 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:50:30 (45432): wrapper (7.9.26016): starting
09:50:30 (45432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
09:50:31 (45432): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:50:31 (45432): 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
12:37:55 (45432): C:/Windows/system32/cmd.exe exited; CPU time 10134.453125
12:37:55 (45432): 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: 235457095 bytes.
Dumping objects ->
{3835554} normal block at 0x0000023A1C46A360, 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 0x0000023A1C469C60, 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 0x0000023A1C46A830, 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 0x0000023A1C469FE0, 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 0x0000023A1C46A0C0, 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 0x0000023A1E1CB110, 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 0x0000023A1E1DF480, 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 0x0000023A1C43EC40, 8 bytes long.
 Data: <  < :   > 00 00 3C 1C 3A 02 00 00 
{3834690} normal block at 0x0000023A1E1DF950, 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 0x0000023A1C43E4C0, 8 bytes long.
 Data: <&#208;W% :   > D0 57 25 1E 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023A1C431C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023A1C4328B0, 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 0x0000023A1C446630, 16 bytes long.
 Data: < wD :           > 88 77 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A1C446900, 16 bytes long.
 Data: <`wD :           > 60 77 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A1C442190, 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 0x0000023A1C4469A0, 16 bytes long.
 Data: <8wD :           > 38 77 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A1C4464A0, 16 bytes long.
 Data: < wD :           > 10 77 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A1C4473F0, 16 bytes long.
 Data: <&#232;vD :           > E8 76 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A1C446A40, 16 bytes long.
 Data: <&#192;vD :           > C0 76 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A1C444DA0, 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 0x0000023A1C4468B0, 16 bytes long.
 Data: < &#181;B :           > 98 B5 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A1C4424F0, 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 0x0000023A1C446CC0, 16 bytes long.
 Data: <p&#181;B :           > 70 B5 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A1C4470D0, 16 bytes long.
 Data: <H&#181;B :           > 48 B5 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A1C446860, 16 bytes long.
 Data: < &#181;B :           > 20 B5 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A1C446810, 16 bytes long.
 Data: <&#248;&#180;B :           > F8 B4 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A1C447210, 16 bytes long.
 Data: <&#208;&#180;B :           > D0 B4 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A1C446FE0, 16 bytes long.
 Data: <&#168;&#180;B :           > A8 B4 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A1C4420D0, 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 0x0000023A1C446F90, 16 bytes long.
 Data: < &#180;B :           > 80 B4 42 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A1C42B480, 320 bytes long.
 Data: < oD :   &#208; D :   > 90 6F 44 1C 3A 02 00 00 D0 20 44 1C 3A 02 00 00 
{278} normal block at 0x0000023A1C446720, 16 bytes long.
 Data: <&#160;vD :           > A0 76 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A1C4465E0, 16 bytes long.
 Data: <xvD :           > 78 76 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A1C4419B0, 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 0x0000023A1C4473A0, 16 bytes long.
 Data: <PvD :           > 50 76 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A1C441D70, 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 0x0000023A1C446B80, 16 bytes long.
 Data: < uD :           > 98 75 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A1C446F40, 16 bytes long.
 Data: <puD :           > 70 75 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A1C446590, 16 bytes long.
 Data: <HuD :           > 48 75 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A1C447350, 16 bytes long.
 Data: < uD :           > 20 75 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A1C4466D0, 16 bytes long.
 Data: <&#248;tD :           > F8 74 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A1C447080, 16 bytes long.
 Data: <&#208;tD :           > D0 74 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A1C446EF0, 16 bytes long.
 Data: <0MD :           > 30 4D 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A1C444D30, 40 bytes long.
 Data: <&#240;nD :    &#177;  :   > F0 6E 44 1C 3A 02 00 00 10 B1 1C 1E 3A 02 00 00 
{264} normal block at 0x0000023A1C447170, 16 bytes long.
 Data: <&#176;tD :           > B0 74 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A1C446540, 16 bytes long.
 Data: < tD :           > 88 74 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A1C442010, 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 0x0000023A1C4471C0, 16 bytes long.
 Data: <`tD :           > 60 74 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A1C447460, 992 bytes long.
 Data: <&#192;qD :     D :   > C0 71 44 1C 3A 02 00 00 10 20 44 1C 3A 02 00 00 
{96} normal block at 0x0000023A1C4418F0, 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 0x0000023A1C43DFC0, 16 bytes long.
 Data: <&#192;LD :           > C0 4C 44 1C 3A 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023A1C444CC0, 40 bytes long.
 Data: <&#192;&#223;C :   &#240; D :   > C0 DF 43 1C 3A 02 00 00 F0 18 44 1C 3A 02 00 00 
{73} normal block at 0x0000023A1C43EBA0, 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 0x0000023A1C43E380, 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 0x0000023A1C43E880, 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 0x0000023A1C43E510, 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 0x0000023A1C43DF70, 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 0x0000023A1C43DED0, 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 0x0000023A1C43EE20, 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 0x0000023A1C43E600, 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 0x0000023A1C43E060, 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 0x0000023A1C43E5B0, 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>
]]>


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