Task 38627387

Name cdk8_A24_A29_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND5299_0
Workunit 31577375
Created 24 Apr 2026, 11:49:40 UTC
Sent 24 Apr 2026, 12:09:26 UTC
Report deadline 29 Apr 2026, 12:09:26 UTC
Received 25 Apr 2026, 1:20:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651352
Run time 3 hours 7 min 17 sec
CPU time 2 hours 58 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 968.59 MB
Peak swap size 13.50 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:13:27 (23100): wrapper (7.9.26016): starting
00:13:27 (23100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
00:13:28 (23100): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:13:28 (23100): 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
03:20:16 (23100): C:/Windows/system32/cmd.exe exited; CPU time 10724.812500
03:20:16 (23100): 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: 159417357 bytes.
Dumping objects ->
{3835220} normal block at 0x000001578DD197D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001578DD18EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001578DD19990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001578DD195A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001578DD19840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001578FADB1F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001578FAEEC70, 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) : {3835131} normal block at 0x000001578DCED4D0, 8 bytes long.
 Data: <  .&#142;W   > 00 00 2E 8E 57 01 00 00 
{3834533} normal block at 0x000001578FAEEBC0, 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 0x000001578DCED480, 8 bytes long.
 Data: <&#208;&#228;&#156; W   > D0 E4 9C 8F 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001578DCE11C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001578DCE2570, 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 0x000001578DCF5F70, 16 bytes long.
 Data: <8j&#207; W           > 38 6A CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001578DCF6380, 16 bytes long.
 Data: < j&#207; W           > 10 6A CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001578DCF0F90, 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 0x000001578DCF61A0, 16 bytes long.
 Data: <&#232;i&#207; W           > E8 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001578DCF5D90, 16 bytes long.
 Data: <&#192;i&#207; W           > C0 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001578DCF5930, 16 bytes long.
 Data: < i&#207; W           > 98 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001578DCF5F20, 16 bytes long.
 Data: <pi&#207; W           > 70 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001578DCF4520, 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 0x000001578DCF66A0, 16 bytes long.
 Data: <&#200; &#206; W           > C8 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001578DCF0C30, 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 0x000001578DCF5890, 16 bytes long.
 Data: <&#160; &#206; W           > A0 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001578DCF5D40, 16 bytes long.
 Data: <x &#206; W           > 78 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001578DCF5ED0, 16 bytes long.
 Data: <P &#206; W           > 50 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001578DCF5CF0, 16 bytes long.
 Data: <( &#206; W           > 28 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001578DCF6650, 16 bytes long.
 Data: <  &#206; W           > 00 07 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001578DCF6010, 16 bytes long.
 Data: <&#216; &#206; W           > D8 06 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001578DCF1590, 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 0x000001578DCF6510, 16 bytes long.
 Data: <&#176; &#206; W           > B0 06 CE 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001578DCE06B0, 320 bytes long.
 Data: < e&#207; W     &#207; W   > 10 65 CF 8D 57 01 00 00 90 15 CF 8D 57 01 00 00 
{273} normal block at 0x000001578DCF62E0, 16 bytes long.
 Data: <Pi&#207; W           > 50 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001578DCF5B10, 16 bytes long.
 Data: <(i&#207; W           > 28 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001578DCF1470, 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 0x000001578DCF5E30, 16 bytes long.
 Data: < i&#207; W           > 00 69 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001578DCF1050, 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 0x000001578DCF6600, 16 bytes long.
 Data: <Hh&#207; W           > 48 68 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001578DCF5FC0, 16 bytes long.
 Data: < h&#207; W           > 20 68 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001578DCF65B0, 16 bytes long.
 Data: <&#248;g&#207; W           > F8 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001578DCF5E80, 16 bytes long.
 Data: <&#208;g&#207; W           > D0 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001578DCF5C50, 16 bytes long.
 Data: <&#168;g&#207; W           > A8 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001578DCF5C00, 16 bytes long.
 Data: < g&#207; W           > 80 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001578DCF5AC0, 16 bytes long.
 Data: <@D&#207; W           > 40 44 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001578DCF4440, 40 bytes long.
 Data: <&#192;Z&#207; W   &#240;&#177;&#173; W   > C0 5A CF 8D 57 01 00 00 F0 B1 AD 8F 57 01 00 00 
{259} normal block at 0x000001578DCF5CA0, 16 bytes long.
 Data: <`g&#207; W           > 60 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001578DCF58E0, 16 bytes long.
 Data: <8g&#207; W           > 38 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001578DCF0F30, 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 0x000001578DCF5DE0, 16 bytes long.
 Data: < g&#207; W           > 10 67 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001578DCF6710, 992 bytes long.
 Data: <&#224;]&#207; W   0 &#207; W   > E0 5D CF 8D 57 01 00 00 30 0F CF 8D 57 01 00 00 
{91} normal block at 0x000001578DCF0FF0, 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 0x000001578DCEDE80, 16 bytes long.
 Data: <&#192;@&#207; W           > C0 40 CF 8D 57 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001578DCF40C0, 40 bytes long.
 Data: < &#222;&#206; W   &#240; &#207; W   > 80 DE CE 8D 57 01 00 00 F0 0F CF 8D 57 01 00 00 
{68} normal block at 0x000001578DCED2F0, 16 bytes long.
 Data: < &#234;)I&#246;           > 80 EA 29 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001578DCED340, 16 bytes long.
 Data: <@&#233;)I&#246;           > 40 E9 29 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001578DCED250, 16 bytes long.
 Data: <&#248;W&I&#246;           > F8 57 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001578DCED6B0, 16 bytes long.
 Data: <&#216;W&I&#246;           > D8 57 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001578DCED430, 16 bytes long.
 Data: <P &I&#246;           > 50 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001578DCEDD40, 16 bytes long.
 Data: <0 &I&#246;           > 30 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001578DCED5C0, 16 bytes long.
 Data: <&#224; &I&#246;           > E0 02 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001578DCED160, 16 bytes long.
 Data: <  &I&#246;           > 10 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001578DCEDDE0, 16 bytes long.
 Data: <p &I&#246;           > 70 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001578DCED750, 16 bytes long.
 Data: < &#192;$I&#246;           > 18 C0 24 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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