Task 38627865

Name cdk8_A16_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8267_1
Workunit 31575244
Created 24 Apr 2026, 13:49:53 UTC
Sent 24 Apr 2026, 13:50:03 UTC
Report deadline 29 Apr 2026, 13:50:03 UTC
Received 24 Apr 2026, 20:04:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 6 hours 14 min 11 sec
CPU time 6 hours 14 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 953.26 MB
Peak swap size 10.30 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:59:35 (516): wrapper (7.9.26016): starting
08:59:35 (516): 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
08:59:36 (516): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:36 (516): 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 'D:\BOINCData\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 'D:\BOINCData\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
14:58:47 (516): C:/Windows/system32/cmd.exe exited; CPU time 22451.171875
14:58:47 (516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 276006303 bytes.
Dumping objects ->
{3835219} normal block at 0x000001E4F5C54820, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001E4F7A8FF70, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001E4F7A8F130, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001E4F7A8F070, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001E4F7A901B0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001E4F5C547B0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001E4F7A5EB90, 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) : {3835130} normal block at 0x000001E4F5C4CE80, 8 bytes long.
 Data: <   &#246;&#228;   > 00 00 11 F6 E4 01 00 00 
{3834534} normal block at 0x000001E4F7A5E770, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E4F5C4D7E0, 8 bytes long.
 Data: <p&#214;&#195;&#245;&#228;   > 70 D6 C3 F5 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E4F5C417A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E4F5C3ECA0, 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 0x000001E4F5C553E0, 16 bytes long.
 Data: <&#184;b&#197;&#245;&#228;           > B8 62 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4F5C55660, 16 bytes long.
 Data: < b&#197;&#245;&#228;           > 90 62 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4F5C50F20, 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 0x000001E4F5C55160, 16 bytes long.
 Data: <hb&#197;&#245;&#228;           > 68 62 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4F5C55570, 16 bytes long.
 Data: <@b&#197;&#245;&#228;           > 40 62 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4F5C55390, 16 bytes long.
 Data: < b&#197;&#245;&#228;           > 18 62 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4F5C55250, 16 bytes long.
 Data: <&#240;a&#197;&#245;&#228;           > F0 61 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4F5C54580, 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 0x000001E4F5C55110, 16 bytes long.
 Data: <&#232; &#196;&#245;&#228;           > E8 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4F5C50C80, 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 0x000001E4F5C55C00, 16 bytes long.
 Data: <&#192; &#196;&#245;&#228;           > C0 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4F5C557A0, 16 bytes long.
 Data: <  &#196;&#245;&#228;           > 98 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4F5C551B0, 16 bytes long.
 Data: <p &#196;&#245;&#228;           > 70 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4F5C55200, 16 bytes long.
 Data: <H &#196;&#245;&#228;           > 48 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4F5C552A0, 16 bytes long.
 Data: <  &#196;&#245;&#228;           > 20 13 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4F5C556B0, 16 bytes long.
 Data: <&#248; &#196;&#245;&#228;           > F8 12 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4F5C50860, 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 0x000001E4F5C55520, 16 bytes long.
 Data: <&#208; &#196;&#245;&#228;           > D0 12 C4 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4F5C412D0, 320 bytes long.
 Data: < U&#197;&#245;&#228;   ` &#197;&#245;&#228;   > 20 55 C5 F5 E4 01 00 00 60 08 C5 F5 E4 01 00 00 
{274} normal block at 0x000001E4F5C55DE0, 16 bytes long.
 Data: <&#208;a&#197;&#245;&#228;           > D0 61 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E4F5C55070, 16 bytes long.
 Data: <&#168;a&#197;&#245;&#228;           > A8 61 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4F5C50C20, 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 0x000001E4F5C55930, 16 bytes long.
 Data: < a&#197;&#245;&#228;           > 80 61 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4F5C506E0, 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 0x000001E4F5C55B60, 16 bytes long.
 Data: <&#200;`&#197;&#245;&#228;           > C8 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4F5C55B10, 16 bytes long.
 Data: <&#160;`&#197;&#245;&#228;           > A0 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4F5C55430, 16 bytes long.
 Data: <x`&#197;&#245;&#228;           > 78 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4F5C55480, 16 bytes long.
 Data: <P`&#197;&#245;&#228;           > 50 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4F5C55D90, 16 bytes long.
 Data: <(`&#197;&#245;&#228;           > 28 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4F5C55020, 16 bytes long.
 Data: < `&#197;&#245;&#228;           > 00 60 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4F5C55840, 16 bytes long.
 Data: <0D&#197;&#245;&#228;           > 30 44 C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4F5C54430, 40 bytes long.
 Data: <@X&#197;&#245;&#228;   &#176;G&#197;&#245;&#228;   > 40 58 C5 F5 E4 01 00 00 B0 47 C5 F5 E4 01 00 00 
{260} normal block at 0x000001E4F5C55AC0, 16 bytes long.
 Data: <&#224;_&#197;&#245;&#228;           > E0 5F C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4F5C55A20, 16 bytes long.
 Data: <&#184;_&#197;&#245;&#228;           > B8 5F C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4F5C513A0, 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 0x000001E4F5C550C0, 16 bytes long.
 Data: < _&#197;&#245;&#228;           > 90 5F C5 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E4F5C55F90, 992 bytes long.
 Data: <&#192;P&#197;&#245;&#228;   &#160; &#197;&#245;&#228;   > C0 50 C5 F5 E4 01 00 00 A0 13 C5 F5 E4 01 00 00 
{92} normal block at 0x000001E4F5C50E00, 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 0x000001E4F5C4CDE0, 16 bytes long.
 Data: <0&#253;&#195;&#245;&#228;           > 30 FD C3 F5 E4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E4F5C3FD30, 40 bytes long.
 Data: <&#224;&#205;&#196;&#245;&#228;     &#197;&#245;&#228;   > E0 CD C4 F5 E4 01 00 00 00 0E C5 F5 E4 01 00 00 
{69} normal block at 0x000001E4F5C4D150, 16 bytes long.
 Data: < &#234;&#180; &#246;           > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4F5C4CF70, 16 bytes long.
 Data: <@&#233;&#180; &#246;           > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4F5C4CED0, 16 bytes long.
 Data: <&#248;W&#177; &#246;           > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4F5C4D1A0, 16 bytes long.
 Data: <&#216;W&#177; &#246;           > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4F5C4D6F0, 16 bytes long.
 Data: <P &#177; &#246;           > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4F5C4D4C0, 16 bytes long.
 Data: <0 &#177; &#246;           > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4F5C4D8D0, 16 bytes long.
 Data: <&#224; &#177; &#246;           > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4F5C4CCF0, 16 bytes long.
 Data: <  &#177; &#246;           > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4F5C4DBA0, 16 bytes long.
 Data: <p &#177; &#246;           > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E4F5C4CD40, 16 bytes long.
 Data: < &#192;&#175; &#246;           > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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