Task 38610712

Name CDK2_A12_A10_r0_5-QUICO_ATM_OpenFF_CDK2-4-6-RND9687_0
Workunit 31563567
Created 15 Apr 2026, 12:24:52 UTC
Sent 15 Apr 2026, 12:25:02 UTC
Report deadline 20 Apr 2026, 12:25:02 UTC
Received 15 Apr 2026, 15:23:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 54 min 54 sec
CPU time 2 hours 37 min 13 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 844.87 MB
Peak swap size 13.50 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:28:53 (10548): wrapper (7.9.26016): starting
14:28:53 (10548): 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
14:28:54 (10548): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:28:54 (10548): 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
17:22:50 (10548): C:/Windows/system32/cmd.exe exited; CPU time 9433.359375
17:22:50 (10548): 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: 154622973 bytes.
Dumping objects ->
{3835629} normal block at 0x000001ECEAE164F0, 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 0x000001ECEAE161E0, 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 0x000001ECEAE16250, 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 0x000001ECEAE16480, 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 0x000001ECEAE16870, 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 0x000001ECECB7A330, 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 0x000001ECECB8EBA0, 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 0x000001ECEAE0DC10, 8 bytes long.
 Data: <   &#235;&#236;   > 00 00 20 EB EC 01 00 00 
{3834716} normal block at 0x000001ECECB8E830, 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 0x000001ECEAE0D760, 8 bytes long.
 Data: <&#208;&#216;&#223;&#234;&#236;   > D0 D8 DF EA EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001ECEAE00ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ECEAE02750, 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 0x000001ECEAE15570, 16 bytes long.
 Data: <(`&#225;&#234;&#236;           > 28 60 E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ECEAE152A0, 16 bytes long.
 Data: < `&#225;&#234;&#236;           > 00 60 E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ECEAE10A80, 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 0x000001ECEAE15200, 16 bytes long.
 Data: <&#216;_&#225;&#234;&#236;           > D8 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ECEAE15110, 16 bytes long.
 Data: <&#176;_&#225;&#234;&#236;           > B0 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ECEAE15660, 16 bytes long.
 Data: < _&#225;&#234;&#236;           > 88 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ECEAE14DA0, 16 bytes long.
 Data: <`_&#225;&#234;&#236;           > 60 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ECEAE16800, 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 0x000001ECEAE15610, 16 bytes long.
 Data: <&#216;&#251;&#223;&#234;&#236;           > D8 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ECEAE106C0, 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 0x000001ECEAE154D0, 16 bytes long.
 Data: <&#176;&#251;&#223;&#234;&#236;           > B0 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ECEAE15520, 16 bytes long.
 Data: < &#251;&#223;&#234;&#236;           > 88 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ECEAE15840, 16 bytes long.
 Data: <`&#251;&#223;&#234;&#236;           > 60 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ECEAE150C0, 16 bytes long.
 Data: <8&#251;&#223;&#234;&#236;           > 38 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ECEAE14B70, 16 bytes long.
 Data: < &#251;&#223;&#234;&#236;           > 10 FB DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ECEAE15250, 16 bytes long.
 Data: <&#232;&#250;&#223;&#234;&#236;           > E8 FA DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ECEAE10900, 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 0x000001ECEAE14D50, 16 bytes long.
 Data: <&#192;&#250;&#223;&#234;&#236;           > C0 FA DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ECEADFFAC0, 320 bytes long.
 Data: <PM&#225;&#234;&#236;    	&#225;&#234;&#236;   > 50 4D E1 EA EC 01 00 00 00 09 E1 EA EC 01 00 00 
{273} normal block at 0x000001ECEAE14C60, 16 bytes long.
 Data: <@_&#225;&#234;&#236;           > 40 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ECEAE14990, 16 bytes long.
 Data: < _&#225;&#234;&#236;           > 18 5F E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ECEAE10D20, 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 0x000001ECEAE14C10, 16 bytes long.
 Data: <&#240;^&#225;&#234;&#236;           > F0 5E E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ECEAE10FC0, 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 0x000001ECEAE15070, 16 bytes long.
 Data: <8^&#225;&#234;&#236;           > 38 5E E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ECEAE14B20, 16 bytes long.
 Data: < ^&#225;&#234;&#236;           > 10 5E E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ECEAE151B0, 16 bytes long.
 Data: <&#232;]&#225;&#234;&#236;           > E8 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ECEAE14FD0, 16 bytes long.
 Data: <&#192;]&#225;&#234;&#236;           > C0 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ECEAE14F30, 16 bytes long.
 Data: < ]&#225;&#234;&#236;           > 98 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ECEAE15890, 16 bytes long.
 Data: <p]&#225;&#234;&#236;           > 70 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ECEAE14E40, 16 bytes long.
 Data: <0&#212;&#223;&#234;&#236;           > 30 D4 DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ECEADFD430, 40 bytes long.
 Data: <@N&#225;&#234;&#236;   0&#163;&#183;&#236;&#236;   > 40 4E E1 EA EC 01 00 00 30 A3 B7 EC EC 01 00 00 
{259} normal block at 0x000001ECEAE14CB0, 16 bytes long.
 Data: <P]&#225;&#234;&#236;           > 50 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ECEAE15020, 16 bytes long.
 Data: <(]&#225;&#234;&#236;           > 28 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ECEAE11200, 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 0x000001ECEAE14DF0, 16 bytes long.
 Data: < ]&#225;&#234;&#236;           > 00 5D E1 EA EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ECEAE15D00, 992 bytes long.
 Data: <&#240;M&#225;&#234;&#236;     &#225;&#234;&#236;   > F0 4D E1 EA EC 01 00 00 00 12 E1 EA EC 01 00 00 
{91} normal block at 0x000001ECEAE10720, 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 0x000001ECEAE0DA30, 16 bytes long.
 Data: < &#222;&#223;&#234;&#236;           > 00 DE DF EA EC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001ECEADFDE00, 40 bytes long.
 Data: <0&#218;&#224;&#234;&#236;     &#225;&#234;&#236;   > 30 DA E0 EA EC 01 00 00 20 07 E1 EA EC 01 00 00 
{68} normal block at 0x000001ECEAE0D800, 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 0x000001ECEAE0D3F0, 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 0x000001ECEAE0DB70, 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 0x000001ECEAE0CF40, 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 0x000001ECEAE0DB20, 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 0x000001ECEAE0D710, 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 0x000001ECEAE0DA80, 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 0x000001ECEAE0CFE0, 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 0x000001ECEAE0DE40, 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 0x000001ECEAE0D4E0, 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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