Task 38629528

Name cdk8_A22_A11_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND6723_0
Workunit 31578983
Created 25 Apr 2026, 5:04:00 UTC
Sent 25 Apr 2026, 5:04:08 UTC
Report deadline 30 Apr 2026, 5:04:08 UTC
Received 26 Apr 2026, 2:19:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 5 hours 57 min 52 sec
CPU time 5 hours 48 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 999.01 MB
Peak swap size 13.36 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:21:55 (39776): wrapper (7.9.26016): starting
22:21:55 (39776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
22:21:57 (39776): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:21:57 (39776): 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\2\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\2\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
04:18:57 (39776): C:/Windows/system32/cmd.exe exited; CPU time 20932.687500
04:18:57 (39776): 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: 294138935 bytes.
Dumping objects ->
{3835250} normal block at 0x000001EF77321090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001EF77320840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001EF77320D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001EF77321640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001EF773215D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001EF773ECAF0, 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) : {3835162} normal block at 0x000001EF757D7740, 8 bytes long.
 Data: <  &#140;u&#239;   > 00 00 8C 75 EF 01 00 00 
{3833957} normal block at 0x000001EF757D6FC0, 8 bytes long.
 Data: <&#160;&#199;&#139;u&#239;   > A0 C7 8B 75 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EF757E15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF757E24E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EF757E2950, 16 bytes long.
 Data: <&#200;<~u&#239;           > C8 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF757E28B0, 16 bytes long.
 Data: <&#160;<~u&#239;           > A0 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF757DC3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EF757E2EA0, 16 bytes long.
 Data: <x<~u&#239;           > 78 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EF757E2900, 16 bytes long.
 Data: <P<~u&#239;           > 50 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF757E2860, 16 bytes long.
 Data: <(<~u&#239;           > 28 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF757E30D0, 16 bytes long.
 Data: < <~u&#239;           > 00 3C 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF757DD670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EF757E29A0, 16 bytes long.
 Data: <x$~u&#239;           > 78 24 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF757DC370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EF757E3080, 16 bytes long.
 Data: <P$~u&#239;           > 50 24 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF757E2810, 16 bytes long.
 Data: <($~u&#239;           > 28 24 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF757E27C0, 16 bytes long.
 Data: < $~u&#239;           > 00 24 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF757E3260, 16 bytes long.
 Data: <&#216;#~u&#239;           > D8 23 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF757E31C0, 16 bytes long.
 Data: <&#176;#~u&#239;           > B0 23 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF757E3530, 16 bytes long.
 Data: < #~u&#239;           > 88 23 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF757DB770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EF757E2B30, 16 bytes long.
 Data: <`#~u&#239;           > 60 23 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF757E2360, 320 bytes long.
 Data: <0+~u&#239;   p&#183;}u&#239;   > 30 2B 7E 75 EF 01 00 00 70 B7 7D 75 EF 01 00 00 
{274} normal block at 0x000001EF757E34E0, 16 bytes long.
 Data: <&#224;;~u&#239;           > E0 3B 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF757E29F0, 16 bytes long.
 Data: <&#184;;~u&#239;           > B8 3B 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF757DC5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EF757E2E50, 16 bytes long.
 Data: < ;~u&#239;           > 90 3B 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF757DBCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EF757E25E0, 16 bytes long.
 Data: <&#216;:~u&#239;           > D8 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF757E33F0, 16 bytes long.
 Data: <&#176;:~u&#239;           > B0 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF757E3030, 16 bytes long.
 Data: < :~u&#239;           > 88 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF757E2DB0, 16 bytes long.
 Data: <`:~u&#239;           > 60 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF757E2D60, 16 bytes long.
 Data: <8:~u&#239;           > 38 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF757E2770, 16 bytes long.
 Data: < :~u&#239;           > 10 3A 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF757E3490, 16 bytes long.
 Data: <&#192;&#208;}u&#239;           > C0 D0 7D 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF757DD0C0, 40 bytes long.
 Data: < 4~u&#239;   &#240;&#202;>w&#239;   > 90 34 7E 75 EF 01 00 00 F0 CA 3E 77 EF 01 00 00 
{260} normal block at 0x000001EF757E2720, 16 bytes long.
 Data: <&#240;9~u&#239;           > F0 39 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF757E2A90, 16 bytes long.
 Data: <&#200;9~u&#239;           > C8 39 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EF757DC010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EF757E2F90, 16 bytes long.
 Data: <&#160;9~u&#239;           > A0 39 7E 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EF757E39A0, 992 bytes long.
 Data: < /~u&#239;    &#192;}u&#239;   > 90 2F 7E 75 EF 01 00 00 10 C0 7D 75 EF 01 00 00 
{92} normal block at 0x000001EF757DBBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EF757D71A0, 16 bytes long.
 Data: < &#210;}u&#239;           > 10 D2 7D 75 EF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EF757DD210, 40 bytes long.
 Data: <&#160;q}u&#239;   &#240;&#187;}u&#239;   > A0 71 7D 75 EF 01 00 00 F0 BB 7D 75 EF 01 00 00 
{69} normal block at 0x000001EF757D70B0, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF757D6AC0, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF757D76A0, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF757D6980, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF757D6CA0, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF757D6A70, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EF757D6930, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EF757D6C00, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EF757D6D40, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EF757D7560, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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