Task 38625879

Name cdk8_A05_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1545_0
Workunit 31576011
Created 24 Apr 2026, 3:52:57 UTC
Sent 24 Apr 2026, 3:53:00 UTC
Report deadline 29 Apr 2026, 3:53:00 UTC
Received 25 Apr 2026, 0:08:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 18 hours 7 min 35 sec
CPU time 18 hours 7 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 934.09 MB
Peak swap size 5.73 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:31:38 (32852): wrapper (7.9.26016): starting
07:31:38 (32852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
07:31:41 (32852): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:31:41 (32852): 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\8\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\8\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
02:05:42 (32852): C:/Windows/system32/cmd.exe exited; CPU time 65255.562500
02:05:42 (32852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 1123563544 bytes.
Dumping objects ->
{3835279} normal block at 0x0000027D0BBF7750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000027D0BBF8240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000027D0BBF81D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000027D0BBF8160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000027D0BBF80F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000027D0D79D1F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000027D0D843E30, 85 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) : {3835190} normal block at 0x0000027D0BBC72D0, 8 bytes long.
 Data: <  &#185; }   > 00 00 B9 0B 7D 02 00 00 
{3834561} normal block at 0x0000027D0D843930, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000027D0BBC7230, 8 bytes long.
 Data: <` r }   > 60 08 72 0D 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027D0BBD32E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D0BBBB0C0, 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 0x0000027D0BBD43C0, 16 bytes long.
 Data: < U&#189; }           > 18 55 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D0BBD4370, 16 bytes long.
 Data: <&#240;T&#189; }           > F0 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027D0BBCCB00, 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 0x0000027D0BBD4410, 16 bytes long.
 Data: <&#200;T&#189; }           > C8 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027D0BBD4BE0, 16 bytes long.
 Data: <&#160;T&#189; }           > A0 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D0BBD4690, 16 bytes long.
 Data: <xT&#189; }           > 78 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D0BBD4320, 16 bytes long.
 Data: <PT&#189; }           > 50 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D0BBCB820, 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 0x0000027D0BBD42D0, 16 bytes long.
 Data: < &#199;&#188; }           > 98 C7 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D0BBCCAA0, 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 0x0000027D0BBD4B90, 16 bytes long.
 Data: <p&#199;&#188; }           > 70 C7 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027D0BBD4C80, 16 bytes long.
 Data: <H&#199;&#188; }           > 48 C7 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D0BBD4AA0, 16 bytes long.
 Data: < &#199;&#188; }           > 20 C7 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027D0BBD4A50, 16 bytes long.
 Data: <&#248;&#198;&#188; }           > F8 C6 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027D0BBD4A00, 16 bytes long.
 Data: <&#208;&#198;&#188; }           > D0 C6 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D0BBD4D70, 16 bytes long.
 Data: <&#168;&#198;&#188; }           > A8 C6 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027D0BBCD760, 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 0x0000027D0BBD4E10, 16 bytes long.
 Data: < &#198;&#188; }           > 80 C6 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D0BBCC680, 320 bytes long.
 Data: < N&#189; }   `&#215;&#188; }   > 10 4E BD 0B 7D 02 00 00 60 D7 BC 0B 7D 02 00 00 
{271} normal block at 0x0000027D0BBD47D0, 16 bytes long.
 Data: <0T&#189; }           > 30 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D0BBD4280, 16 bytes long.
 Data: < T&#189; }           > 08 54 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D0BBCD1C0, 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 0x0000027D0BBD5180, 16 bytes long.
 Data: <&#224;S&#189; }           > E0 53 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D0BBCD700, 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 0x0000027D0BBD4F00, 16 bytes long.
 Data: <(S&#189; }           > 28 53 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D0BBD5130, 16 bytes long.
 Data: < S&#189; }           > 00 53 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D0BBD4EB0, 16 bytes long.
 Data: <&#216;R&#189; }           > D8 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D0BBD4B40, 16 bytes long.
 Data: <&#176;R&#189; }           > B0 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027D0BBD4960, 16 bytes long.
 Data: < R&#189; }           > 88 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D0BBD4910, 16 bytes long.
 Data: <`R&#189; }           > 60 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D0BBD4230, 16 bytes long.
 Data: < &#181;&#188; }           > 10 B5 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027D0BBCB510, 40 bytes long.
 Data: <0B&#189; }   &#240;&#209;y }   > 30 42 BD 0B 7D 02 00 00 F0 D1 79 0D 7D 02 00 00 
{257} normal block at 0x0000027D0BBD4AF0, 16 bytes long.
 Data: <@R&#189; }           > 40 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027D0BBD45F0, 16 bytes long.
 Data: < R&#189; }           > 18 52 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027D0BBCD100, 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 0x0000027D0BBD50E0, 16 bytes long.
 Data: <&#240;Q&#189; }           > F0 51 BD 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027D0BBD51F0, 992 bytes long.
 Data: <&#224;P&#189; }    &#209;&#188; }   > E0 50 BD 0B 7D 02 00 00 00 D1 BC 0B 7D 02 00 00 
{89} normal block at 0x0000027D0BBCD580, 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 0x0000027D0BBC6D80, 16 bytes long.
 Data: <&#160;&#180;&#188; }           > A0 B4 BC 0B 7D 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000027D0BBCB4A0, 40 bytes long.
 Data: < m&#188; }    &#213;&#188; }   > 80 6D BC 0B 7D 02 00 00 80 D5 BC 0B 7D 02 00 00 
{66} normal block at 0x0000027D0BBC70F0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D0BBC70A0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027D0BBC7140, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027D0BBC7000, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027D0BBC6F60, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027D0BBC6FB0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027D0BBC6C90, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027D0BBC6BA0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027D0BBC6880, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027D0BBC6AB0, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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