Task 38611617

Name CDK2_A03_A01_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND3470_1
Workunit 31563823
Created 15 Apr 2026, 21:30:39 UTC
Sent 15 Apr 2026, 21:30:56 UTC
Report deadline 20 Apr 2026, 21:30:56 UTC
Received 16 Apr 2026, 15:46:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 10 hours 55 min 50 sec
CPU time 10 hours 55 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 830.68 MB
Peak swap size 25.23 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:10:52 (3008): wrapper (7.9.26016): starting
07:10:52 (3008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
07:10:54 (3008): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:10:54 (3008): 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
17:45:27 (3008): C:/Windows/system32/cmd.exe exited; CPU time 39350.921875
17:45:27 (3008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 489039391 bytes.
Dumping objects ->
{3835225} normal block at 0x000002677D6058D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002677D605FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002677D605780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002677D605E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002677D5DE600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002677F3682A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002677F0FD140, 140 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) : {3835136} normal block at 0x000002677D5D7550, 8 bytes long.
 Data: <    g   > 00 00 10 7F 67 02 00 00 
{3834534} normal block at 0x000002677F0FD960, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002677D5D6D80, 8 bytes long.
 Data: <&#208;&#237;C g   > D0 ED 43 7F 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002677D5DF000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002677D5CC860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002677D5E06D0, 16 bytes long.
 Data: <( ^}g           > 28 15 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002677D5E0900, 16 bytes long.
 Data: <  ^}g           > 00 15 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002677D5DADE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002677D5E0680, 16 bytes long.
 Data: <&#216; ^}g           > D8 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002677D5E0630, 16 bytes long.
 Data: <&#176; ^}g           > B0 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002677D5E0AE0, 16 bytes long.
 Data: <  ^}g           > 88 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002677D5E0A40, 16 bytes long.
 Data: <` ^}g           > 60 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002677D5DE8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002677D5E0540, 16 bytes long.
 Data: <h ]}g           > 68 9D 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002677D5DA300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002677D5E0D10, 16 bytes long.
 Data: <@ ]}g           > 40 9D 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002677D5E0FE0, 16 bytes long.
 Data: <  ]}g           > 18 9D 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002677D5E0F90, 16 bytes long.
 Data: <&#240;&#156;]}g           > F0 9C 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002677D5E09A0, 16 bytes long.
 Data: <&#200;&#156;]}g           > C8 9C 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002677D5E04F0, 16 bytes long.
 Data: <&#160;&#156;]}g           > A0 9C 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002677D5E02C0, 16 bytes long.
 Data: <x&#156;]}g           > 78 9C 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002677D5DA6C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002677D5E0450, 16 bytes long.
 Data: <P&#156;]}g           > 50 9C 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002677D5D9C50, 320 bytes long.
 Data: <P ^}g   &#192;&#166;]}g   > 50 04 5E 7D 67 02 00 00 C0 A6 5D 7D 67 02 00 00 
{270} normal block at 0x000002677D5E0950, 16 bytes long.
 Data: <@ ^}g           > 40 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002677D5E0C20, 16 bytes long.
 Data: <  ^}g           > 18 14 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002677D5DA4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002677D5E0770, 16 bytes long.
 Data: <&#240; ^}g           > F0 13 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002677D5DA060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002677D5E0180, 16 bytes long.
 Data: <8 ^}g           > 38 13 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002677D5E0360, 16 bytes long.
 Data: <  ^}g           > 10 13 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002677D5E0270, 16 bytes long.
 Data: <&#232; ^}g           > E8 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002677D5E0F40, 16 bytes long.
 Data: <&#192; ^}g           > C0 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002677D5E0310, 16 bytes long.
 Data: <  ^}g           > 98 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002677D5E03B0, 16 bytes long.
 Data: <p ^}g           > 70 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002677D5E05E0, 16 bytes long.
 Data: < &#233;]}g           > 80 E9 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002677D5DE980, 40 bytes long.
 Data: <&#224; ^}g   &#160;&#130;6 g   > E0 05 5E 7D 67 02 00 00 A0 82 36 7F 67 02 00 00 
{256} normal block at 0x000002677D5E01D0, 16 bytes long.
 Data: <P ^}g           > 50 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002677D5E0C70, 16 bytes long.
 Data: <( ^}g           > 28 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002677D5DAA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002677D5E0130, 16 bytes long.
 Data: <  ^}g           > 00 12 5E 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002677D5E1200, 992 bytes long.
 Data: <0 ^}g    &#170;]}g   > 30 01 5E 7D 67 02 00 00 20 AA 5D 7D 67 02 00 00 
{88} normal block at 0x000002677D5DA2A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002677D5D6D30, 16 bytes long.
 Data: <&#176;&#228;]}g           > B0 E4 5D 7D 67 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002677D5DE4B0, 40 bytes long.
 Data: <0m]}g   &#160;&#162;]}g   > 30 6D 5D 7D 67 02 00 00 A0 A2 5D 7D 67 02 00 00 
{65} normal block at 0x000002677D5D71E0, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002677D5D6E20, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002677D5D6A10, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002677D5D7500, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002677D5D7370, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002677D5D74B0, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002677D5D6CE0, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002677D5D6A60, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002677D5D6970, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002677D5D6920, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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