Task 38608330

Name CDK2_A16_A10_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND3093_0
Workunit 31561709
Created 14 Apr 2026, 15:36:48 UTC
Sent 14 Apr 2026, 15:38:56 UTC
Report deadline 19 Apr 2026, 15:38:56 UTC
Received 15 Apr 2026, 10:03:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651773
Run time 17 hours 37 min 21 sec
CPU time 16 hours 0 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,068.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.88 MB
Peak swap size 7.17 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:26:26 (35192): wrapper (7.9.26016): starting
18:26:26 (35192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
18:26:37 (35192): Library/usr/bin/tar.exe exited; CPU time 1.390625
18:26:37 (35192): 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\15\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\15\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
12:00:38 (35192): C:/Windows/system32/cmd.exe exited; CPU time 57612.000000
12:00:38 (35192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1345345081 bytes.
Dumping objects ->
{3835571} normal block at 0x0000021460746150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x0000021460746BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000021460746A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x0000021460746B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000021460746540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x0000021460671100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x00000214606D2D10, 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) : {3835482} normal block at 0x000002145E97F880, 8 bytes long.
 Data: <  5`    > 00 00 35 60 14 02 00 00 
{3834704} normal block at 0x00000214606D2420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002145E9803C0, 8 bytes long.
 Data: <p}q`    > 70 7D 71 60 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002145E972E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002145E9734B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002145E988940, 16 bytes long.
 Data: <x&#151; ^            > 78 97 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002145E9886C0, 16 bytes long.
 Data: <P&#151; ^            > 50 97 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002145E985EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002145E988DF0, 16 bytes long.
 Data: <(&#151; ^            > 28 97 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002145E989250, 16 bytes long.
 Data: < &#151; ^            > 00 97 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002145E988DA0, 16 bytes long.
 Data: <&#216;&#150; ^            > D8 96 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002145E988CB0, 16 bytes long.
 Data: <&#176;&#150; ^            > B0 96 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002145E984A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002145E988C60, 16 bytes long.
 Data: <  &#151;^            > 18 13 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002145E9869C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002145E988EE0, 16 bytes long.
 Data: <&#240; &#151;^            > F0 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002145E988E90, 16 bytes long.
 Data: <&#200; &#151;^            > C8 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002145E988620, 16 bytes long.
 Data: <&#160; &#151;^            > A0 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002145E9890C0, 16 bytes long.
 Data: <x &#151;^            > 78 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002145E988760, 16 bytes long.
 Data: <P &#151;^            > 50 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002145E988800, 16 bytes long.
 Data: <( &#151;^            > 28 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002145E986540, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002145E9888F0, 16 bytes long.
 Data: <  &#151;^            > 00 12 97 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002145E971200, 320 bytes long.
 Data: <&#240;  ^    @e ^    > F0 88 98 5E 14 02 00 00 40 65 98 5E 14 02 00 00 
{280} normal block at 0x000002145E988B20, 16 bytes long.
 Data: < &#150; ^            > 90 96 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002145E989340, 16 bytes long.
 Data: <h&#150; ^            > 68 96 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002145E986BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002145E9885D0, 16 bytes long.
 Data: <@&#150; ^            > 40 96 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002145E985E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002145E988A80, 16 bytes long.
 Data: < &#149; ^            > 88 95 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002145E988BC0, 16 bytes long.
 Data: <`&#149; ^            > 60 95 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002145E9884E0, 16 bytes long.
 Data: <8&#149; ^            > 38 95 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002145E989110, 16 bytes long.
 Data: < &#149; ^            > 10 95 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002145E9888A0, 16 bytes long.
 Data: <&#232;&#148; ^            > E8 94 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002145E9891B0, 16 bytes long.
 Data: <&#192;&#148; ^            > C0 94 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002145E988670, 16 bytes long.
 Data: <0M ^            > 30 4D 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002145E984D30, 40 bytes long.
 Data: <p&#134; ^      g`    > 70 86 98 5E 14 02 00 00 00 11 67 60 14 02 00 00 
{266} normal block at 0x000002145E988490, 16 bytes long.
 Data: <&#160;&#148; ^            > A0 94 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002145E9893E0, 16 bytes long.
 Data: <x&#148; ^            > 78 94 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002145E986480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002145E989390, 16 bytes long.
 Data: <P&#148; ^            > 50 94 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002145E989450, 992 bytes long.
 Data: < &#147; ^     d ^    > 90 93 98 5E 14 02 00 00 80 64 98 5E 14 02 00 00 
{98} normal block at 0x000002145E986240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002145E97FD80, 16 bytes long.
 Data: < K ^            > 00 4B 98 5E 14 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002145E984B00, 40 bytes long.
 Data: < &#253;&#151;^    @b ^    > 80 FD 97 5E 14 02 00 00 40 62 98 5E 14 02 00 00 
{75} normal block at 0x000002145E980410, 16 bytes long.
 Data: < &#234;&#191;&#224;&#246;           > 80 EA BF E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002145E97FC40, 16 bytes long.
 Data: <@&#233;&#191;&#224;&#246;           > 40 E9 BF E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002145E97F920, 16 bytes long.
 Data: <&#248;W&#188;&#224;&#246;           > F8 57 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002145E9800A0, 16 bytes long.
 Data: <&#216;W&#188;&#224;&#246;           > D8 57 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002145E97F6F0, 16 bytes long.
 Data: <P &#188;&#224;&#246;           > 50 04 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002145E980640, 16 bytes long.
 Data: <0 &#188;&#224;&#246;           > 30 04 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002145E97FE70, 16 bytes long.
 Data: <&#224; &#188;&#224;&#246;           > E0 02 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002145E9805F0, 16 bytes long.
 Data: <  &#188;&#224;&#246;           > 10 04 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002145E97FBA0, 16 bytes long.
 Data: <p &#188;&#224;&#246;           > 70 04 BC E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002145E97FBF0, 16 bytes long.
 Data: < &#192;&#186;&#224;&#246;           > 18 C0 BA E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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