Task 38609822

Name CDK2_A08_A13_r0_4-QUICO_ATM_OpenFF_CDK2-1-6-RND6541_0
Workunit 31562820
Created 15 Apr 2026, 3:14:01 UTC
Sent 15 Apr 2026, 3:14:10 UTC
Report deadline 20 Apr 2026, 3:14:10 UTC
Received 15 Apr 2026, 6:15:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 57 min 17 sec
CPU time 2 hours 40 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 848.04 MB
Peak swap size 13.51 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:18:17 (20488): wrapper (7.9.26016): starting
05:18:17 (20488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
05:18:18 (20488): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:18:18 (20488): 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\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:\ProgramData\BOINC\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
08:14:55 (20488): C:/Windows/system32/cmd.exe exited; CPU time 9601.734375
08:14:55 (20488): 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: 152857843 bytes.
Dumping objects ->
{3835629} normal block at 0x000002090FCD6460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002090FCD63F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002090FCD64D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002090FCD6770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002090FCD6150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000020911A882B0, 64 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 0x0000020911A9DF20, 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) : {3835540} normal block at 0x000002090FCCDA50, 8 bytes long.
 Data: <    	   > 00 00 1D 10 09 02 00 00 
{3834716} normal block at 0x0000020911A9E340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002090FCCD640, 8 bytes long.
 Data: <`&#234;&#218; 	   > 60 EA DA 0F 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002090FCC05E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002090FCC24E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002090FCD5640, 16 bytes long.
 Data: < `&#205; 	           > 08 60 CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002090FCD4E20, 16 bytes long.
 Data: <&#224;_&#205; 	           > E0 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002090FCD1360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002090FCD5550, 16 bytes long.
 Data: <&#184;_&#205; 	           > B8 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002090FCD4DD0, 16 bytes long.
 Data: < _&#205; 	           > 90 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002090FCD52D0, 16 bytes long.
 Data: <h_&#205; 	           > 68 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002090FCD5780, 16 bytes long.
 Data: <@_&#205; 	           > 40 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002090FCD6540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002090FCD56E0, 16 bytes long.
 Data: <(&#199;&#203; 	           > 28 C7 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002090FCD0B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002090FCD50A0, 16 bytes long.
 Data: < &#199;&#203; 	           > 00 C7 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002090FCD5500, 16 bytes long.
 Data: <&#216;&#198;&#203; 	           > D8 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002090FCD50F0, 16 bytes long.
 Data: <&#176;&#198;&#203; 	           > B0 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002090FCD55F0, 16 bytes long.
 Data: < &#198;&#203; 	           > 88 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002090FCD4F10, 16 bytes long.
 Data: <`&#198;&#203; 	           > 60 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002090FCD51E0, 16 bytes long.
 Data: <8&#198;&#203; 	           > 38 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002090FCD0A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002090FCD4CE0, 16 bytes long.
 Data: < &#198;&#203; 	           > 10 C6 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002090FCBC610, 320 bytes long.
 Data: <&#224;L&#205; 	   ` &#205; 	   > E0 4C CD 0F 09 02 00 00 60 0A CD 0F 09 02 00 00 
{273} normal block at 0x000002090FCD5820, 16 bytes long.
 Data: < _&#205; 	           > 20 5F CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002090FCD4920, 16 bytes long.
 Data: <&#248;^&#205; 	           > F8 5E CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002090FCD0D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002090FCD4D80, 16 bytes long.
 Data: <&#208;^&#205; 	           > D0 5E CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002090FCD0700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002090FCD4E70, 16 bytes long.
 Data: < ^&#205; 	           > 18 5E CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002090FCD5280, 16 bytes long.
 Data: <&#240;]&#205; 	           > F0 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002090FCD4FB0, 16 bytes long.
 Data: <&#200;]&#205; 	           > C8 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002090FCD5050, 16 bytes long.
 Data: <&#160;]&#205; 	           > A0 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002090FCD49C0, 16 bytes long.
 Data: <x]&#205; 	           > 78 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002090FCD5190, 16 bytes long.
 Data: <P]&#205; 	           > 50 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002090FCD5230, 16 bytes long.
 Data: <@&#200;&#203; 	           > 40 C8 CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002090FCBC840, 40 bytes long.
 Data: <0R&#205; 	   &#176;&#130;&#168; 	   > 30 52 CD 0F 09 02 00 00 B0 82 A8 11 09 02 00 00 
{259} normal block at 0x000002090FCD4EC0, 16 bytes long.
 Data: <0]&#205; 	           > 30 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002090FCD55A0, 16 bytes long.
 Data: < ]&#205; 	           > 08 5D CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002090FCD06A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002090FCD4B00, 16 bytes long.
 Data: <&#224;\&#205; 	           > E0 5C CD 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002090FCD5CE0, 992 bytes long.
 Data: < K&#205; 	   &#160; &#205; 	   > 00 4B CD 0F 09 02 00 00 A0 06 CD 0F 09 02 00 00 
{91} normal block at 0x000002090FCD0820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002090FCCDCD0, 16 bytes long.
 Data: < &#221;&#203; 	           > 90 DD CB 0F 09 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002090FCBDD90, 40 bytes long.
 Data: <&#208;&#220;&#204; 	     &#205; 	   > D0 DC CC 0F 09 02 00 00 20 08 CD 0F 09 02 00 00 
{68} normal block at 0x000002090FCCCEC0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002090FCCDB40, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002090FCCD0F0, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002090FCCD050, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002090FCCDBE0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002090FCCD460, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002090FCCD4B0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002090FCCDAF0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002090FCCD9B0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002090FCCD370, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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