Task 38612966

Name CDK2_A15_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND1435_1
Workunit 31565512
Created 16 Apr 2026, 14:12:06 UTC
Sent 16 Apr 2026, 14:12:15 UTC
Report deadline 21 Apr 2026, 14:12:15 UTC
Received 16 Apr 2026, 20:21:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 3 hours 10 min 44 sec
CPU time 3 hours 10 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 874.09 MB
Peak swap size 25.26 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:23:04 (49104): wrapper (7.9.26016): starting
12:23:04 (49104): 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
12:23:05 (49104): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:23:05 (49104): 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
15:20:21 (49104): C:/Windows/system32/cmd.exe exited; CPU time 11444.625000
15:20:21 (49104): 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: 152064721 bytes.
Dumping objects ->
{3835319} normal block at 0x000001A91FF875B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000001A91FF87A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001A91FF87BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000001A91FF873F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001A91FF874D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000001A91FFC31C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001A91FF4F0C0, 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) : {3835230} normal block at 0x000001A91E02E060, 8 bytes long.
 Data: <  &#206; &#169;   > 00 00 CE 1F A9 01 00 00 
{3834578} normal block at 0x000001A91FF4EE00, 102 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 0x000001A91E02D390, 8 bytes long.
 Data: <&#160;H&#252; &#169;   > A0 48 FC 1F A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A91E021510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A91E021D50, 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 0x000001A91E036230, 16 bytes long.
 Data: <    &#169;           > 98 07 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A91E035DD0, 16 bytes long.
 Data: <p   &#169;           > 70 07 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A91E031510, 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 0x000001A91E0361E0, 16 bytes long.
 Data: <H   &#169;           > 48 07 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A91E036730, 16 bytes long.
 Data: <    &#169;           > 20 07 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A91E036C30, 16 bytes long.
 Data: <&#248;   &#169;           > F8 06 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A91E036140, 16 bytes long.
 Data: <&#208;   &#169;           > D0 06 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A91E034100, 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 0x000001A91E036050, 16 bytes long.
 Data: <&#168;	  &#169;           > A8 09 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A91E0310F0, 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 0x000001A91E036910, 16 bytes long.
 Data: < 	  &#169;           > 80 09 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A91E036190, 16 bytes long.
 Data: <X	  &#169;           > 58 09 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A91E036370, 16 bytes long.
 Data: <0	  &#169;           > 30 09 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A91E036780, 16 bytes long.
 Data: < 	  &#169;           > 08 09 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A91E036000, 16 bytes long.
 Data: <&#224;   &#169;           > E0 08 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A91E0366E0, 16 bytes long.
 Data: <&#184;   &#169;           > B8 08 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A91E030CD0, 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 0x000001A91E035FB0, 16 bytes long.
 Data: <    &#169;           > 90 08 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A91E030890, 320 bytes long.
 Data: <&#176;_  &#169;   &#208;   &#169;   > B0 5F 03 1E A9 01 00 00 D0 0C 03 1E A9 01 00 00 
{276} normal block at 0x000001A91E0365F0, 16 bytes long.
 Data: <&#176;   &#169;           > B0 06 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A91E036410, 16 bytes long.
 Data: <    &#169;           > 88 06 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A91E030B50, 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 0x000001A91E0360F0, 16 bytes long.
 Data: <`   &#169;           > 60 06 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A91E0314B0, 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 0x000001A91E036690, 16 bytes long.
 Data: <&#168;   &#169;           > A8 05 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A91E0360A0, 16 bytes long.
 Data: <    &#169;           > 80 05 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A91E036500, 16 bytes long.
 Data: <X   &#169;           > 58 05 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A91E035F10, 16 bytes long.
 Data: <0   &#169;           > 30 05 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A91E0364B0, 16 bytes long.
 Data: <    &#169;           > 08 05 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A91E0362D0, 16 bytes long.
 Data: <&#224;   &#169;           > E0 04 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A91E036870, 16 bytes long.
 Data: <@F  &#169;           > 40 46 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A91E034640, 40 bytes long.
 Data: <ph  &#169;   &#192;1&#252; &#169;   > 70 68 03 1E A9 01 00 00 C0 31 FC 1F A9 01 00 00 
{262} normal block at 0x000001A91E036B40, 16 bytes long.
 Data: <&#192;   &#169;           > C0 04 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A91E0368C0, 16 bytes long.
 Data: <    &#169;           > 98 04 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A91E030A90, 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 0x000001A91E0365A0, 16 bytes long.
 Data: <p   &#169;           > 70 04 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A91E030470, 992 bytes long.
 Data: <&#160;e  &#169;       &#169;   > A0 65 03 1E A9 01 00 00 90 0A 03 1E A9 01 00 00 
{94} normal block at 0x000001A91E031390, 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 0x000001A91E02DD90, 16 bytes long.
 Data: < @  &#169;           > 90 40 03 1E A9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A91E034090, 40 bytes long.
 Data: < &#221;  &#169;       &#169;   > 90 DD 02 1E A9 01 00 00 90 13 03 1E A9 01 00 00 
{71} normal block at 0x000001A91E02D2F0, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A91E02D840, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A91E02D980, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A91E02D7F0, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A91E02DDE0, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A91E02D480, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A91E02D2A0, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A91E02DA20, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A91E02D660, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A91E02D1B0, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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