Task 38611065

Name CDK2_A07_A10_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND3111_0
Workunit 31563856
Created 15 Apr 2026, 15:32:04 UTC
Sent 15 Apr 2026, 15:32:19 UTC
Report deadline 20 Apr 2026, 15:32:19 UTC
Received 15 Apr 2026, 22:44:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 7 hours 8 min 29 sec
CPU time 7 hours 6 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.88 MB
Peak swap size 4.01 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:37:10 (38492): wrapper (7.9.26016): starting
17:37:10 (38492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
17:37:12 (38492): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:37:12 (38492): 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:\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 'D:\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
00:44:11 (38492): C:/Windows/system32/cmd.exe exited; CPU time 25565.703125
00:44:11 (38492): 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: 576773589 bytes.
Dumping objects ->
{3835489} normal block at 0x0000024767220D10, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000024767221560, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000024767220C30, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x0000024767220840, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000024767220E60, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x00000247658D9840, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x00000247658B5780, 8 bytes long.
 Data: <  &#131;eG   > 00 00 83 65 47 02 00 00 
{3833967} normal block at 0x00000247658B54B0, 8 bytes long.
 Data: <&#208;&#214;2gG   > D0 D6 32 67 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000247658AEE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002476589C4A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000247658B4D30, 16 bytes long.
 Data: <h[&#139;eG           > 68 5B 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000247658B4AB0, 16 bytes long.
 Data: <@[&#139;eG           > 40 5B 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000247658ACE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000247658B4CE0, 16 bytes long.
 Data: < [&#139;eG           > 18 5B 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000247658B4A10, 16 bytes long.
 Data: <&#240;Z&#139;eG           > F0 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000247658B5460, 16 bytes long.
 Data: <&#200;Z&#139;eG           > C8 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000247658B53C0, 16 bytes long.
 Data: <&#160;Z&#139;eG           > A0 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000247658AD8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000247658B5370, 16 bytes long.
 Data: <(&#204;&#137;eG           > 28 CC 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000247658AD300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000247658B5230, 16 bytes long.
 Data: < &#204;&#137;eG           > 00 CC 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000247658B50A0, 16 bytes long.
 Data: <&#216;&#203;&#137;eG           > D8 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000247658B49C0, 16 bytes long.
 Data: <&#176;&#203;&#137;eG           > B0 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000247658B5190, 16 bytes long.
 Data: < &#203;&#137;eG           > 88 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000247658B4970, 16 bytes long.
 Data: <`&#203;&#137;eG           > 60 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000247658B57D0, 16 bytes long.
 Data: <8&#203;&#137;eG           > 38 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000247658AD360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000247658B5730, 16 bytes long.
 Data: < &#203;&#137;eG           > 10 CB 89 65 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002476589CB10, 320 bytes long.
 Data: <0W&#139;eG   `&#211;&#138;eG   > 30 57 8B 65 47 02 00 00 60 D3 8A 65 47 02 00 00 
{279} normal block at 0x00000247658B5410, 16 bytes long.
 Data: < Z&#139;eG           > 80 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000247658B56E0, 16 bytes long.
 Data: <XZ&#139;eG           > 58 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000247658ACB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000247658B4C90, 16 bytes long.
 Data: <0Z&#139;eG           > 30 5A 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000247658ACE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000247658B5640, 16 bytes long.
 Data: <xY&#139;eG           > 78 59 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000247658B48D0, 16 bytes long.
 Data: <PY&#139;eG           > 50 59 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000247658B4F10, 16 bytes long.
 Data: <(Y&#139;eG           > 28 59 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000247658B5690, 16 bytes long.
 Data: < Y&#139;eG           > 00 59 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000247658B55F0, 16 bytes long.
 Data: <&#216;X&#139;eG           > D8 58 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000247658B4880, 16 bytes long.
 Data: <&#176;X&#139;eG           > B0 58 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000247658B5050, 16 bytes long.
 Data: < &#220;&#138;eG           > 90 DC 8A 65 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000247658ADC90, 40 bytes long.
 Data: <PP&#139;eG   @  eG   > 50 50 8B 65 47 02 00 00 40 98 8D 65 47 02 00 00 
{265} normal block at 0x00000247658B4EC0, 16 bytes long.
 Data: < X&#139;eG           > 90 58 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000247658B4BA0, 16 bytes long.
 Data: <hX&#139;eG           > 68 58 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000247658AD060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000247658B5320, 16 bytes long.
 Data: <@X&#139;eG           > 40 58 8B 65 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000247658B5840, 992 bytes long.
 Data: < S&#139;eG   `&#208;&#138;eG   > 20 53 8B 65 47 02 00 00 60 D0 8A 65 47 02 00 00 
{97} normal block at 0x00000247658ACD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000247658A7FD0, 16 bytes long.
 Data: <0&#216;&#138;eG           > 30 D8 8A 65 47 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000247658AD830, 40 bytes long.
 Data: <&#208; &#138;eG    &#205;&#138;eG   > D0 7F 8A 65 47 02 00 00 00 CD 8A 65 47 02 00 00 
{74} normal block at 0x00000247658A8250, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000247658A86B0, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000247658A8980, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000247658A7E90, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000247658A7CB0, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000247658A8520, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000247658A8660, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000247658A7C10, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000247658A8930, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000247658A7B70, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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