Task 38616342

Name CDK2_A03_A02_r0_1-QUICO_ATM_OpenFF_CDK2-3-6-RND6999_0
Workunit 31568272
Created 17 Apr 2026, 19:56:20 UTC
Sent 17 Apr 2026, 19:56:25 UTC
Report deadline 22 Apr 2026, 19:56:25 UTC
Received 18 Apr 2026, 1:36:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 5 hours 40 min 7 sec
CPU time 5 hours 42 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 825.93 MB
Peak swap size 10.04 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:57:24 (8228): wrapper (7.9.26016): starting
14:57:24 (8228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
14:57:25 (8228): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:57:25 (8228): 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\25\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\25\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
20:35:32 (8228): C:/Windows/system32/cmd.exe exited; CPU time 20562.312500
20:35:32 (8228): 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: 308594269 bytes.
Dumping objects ->
{3835506} normal block at 0x000002013A1F6590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000002013A1F6280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000002013A1F6520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x000002013A1F64B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x000002013A1F6210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x000002013BE78530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835418} normal block at 0x000002013A1ECE80, 8 bytes long.
 Data: <   :    > 00 00 1A 3A 01 02 00 00 
{3833951} normal block at 0x000002013A1ED0B0, 8 bytes long.
 Data: <@&#213; :    > 40 D5 1D 3A 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002013A1E11F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002013A1E2440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002013A1F4D20, 16 bytes long.
 Data: < _ :            > 08 5F 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002013A1F4FA0, 16 bytes long.
 Data: <&#224;^ :            > E0 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002013A1F04E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002013A1F4CD0, 16 bytes long.
 Data: <&#184;^ :            > B8 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002013A1F4C80, 16 bytes long.
 Data: < ^ :            > 90 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002013A1F53B0, 16 bytes long.
 Data: <h^ :            > 68 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002013A1F4C30, 16 bytes long.
 Data: <@^ :            > 40 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002013A1F6600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002013A1F5400, 16 bytes long.
 Data: < &#240; :            > 98 F0 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002013A1F12C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002013A1F4AA0, 16 bytes long.
 Data: <p&#240; :            > 70 F0 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002013A1F5220, 16 bytes long.
 Data: <H&#240; :            > 48 F0 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002013A1F4A50, 16 bytes long.
 Data: < &#240; :            > 20 F0 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002013A1F4F50, 16 bytes long.
 Data: <&#248;&#239; :            > F8 EF 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002013A1F4A00, 16 bytes long.
 Data: <&#208;&#239; :            > D0 EF 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002013A1F49B0, 16 bytes long.
 Data: <&#168;&#239; :            > A8 EF 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002013A1F08A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002013A1F5450, 16 bytes long.
 Data: < &#239; :            > 80 EF 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002013A1DEF80, 320 bytes long.
 Data: <PT :    &#160;  :    > 50 54 1F 3A 01 02 00 00 A0 08 1F 3A 01 02 00 00 
{271} normal block at 0x000002013A1F4960, 16 bytes long.
 Data: < ^ :            > 20 5E 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002013A1F5540, 16 bytes long.
 Data: <&#248;] :            > F8 5D 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002013A1F0FC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002013A1F5130, 16 bytes long.
 Data: <&#208;] :            > D0 5D 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002013A1F0840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002013A1F4B40, 16 bytes long.
 Data: < ] :            > 18 5D 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002013A1F4910, 16 bytes long.
 Data: <&#240;\ :            > F0 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002013A1F5630, 16 bytes long.
 Data: <&#200;\ :            > C8 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002013A1F4AF0, 16 bytes long.
 Data: <&#160;\ :            > A0 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002013A1F5770, 16 bytes long.
 Data: <x\ :            > 78 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002013A1F5680, 16 bytes long.
 Data: <P\ :            > 50 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002013A1F51D0, 16 bytes long.
 Data: < &#236; :            > 80 EC 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002013A1DEC80, 40 bytes long.
 Data: <&#208;Q :    0&#133;&#231;;    > D0 51 1F 3A 01 02 00 00 30 85 E7 3B 01 02 00 00 
{257} normal block at 0x000002013A1F48C0, 16 bytes long.
 Data: <0\ :            > 30 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002013A1F5720, 16 bytes long.
 Data: < \ :            > 08 5C 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002013A1F0B40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002013A1F55E0, 16 bytes long.
 Data: <&#224;[ :            > E0 5B 1F 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002013A1F5BE0, 992 bytes long.
 Data: <&#224;U :    @  :    > E0 55 1F 3A 01 02 00 00 40 0B 1F 3A 01 02 00 00 
{89} normal block at 0x000002013A1F0D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002013A1ED600, 16 bytes long.
 Data: <@&#196; :            > 40 C4 1D 3A 01 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002013A1DC440, 40 bytes long.
 Data: < &#214; :       :    > 00 D6 1E 3A 01 02 00 00 20 0D 1F 3A 01 02 00 00 
{66} normal block at 0x000002013A1EDA10, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002013A1ED920, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002013A1ED100, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002013A1ECED0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002013A1ED7E0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002013A1ED5B0, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002013A1ED420, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002013A1ED4C0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002013A1ED8D0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002013A1ECFC0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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