Task 38644530

Name p38_3_A23_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND7959_0
Workunit 31590048
Created 8 May 2026, 20:54:05 UTC
Sent 8 May 2026, 20:54:10 UTC
Report deadline 13 May 2026, 20:54:10 UTC
Received 9 May 2026, 9:56:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 11 hours 49 min 28 sec
CPU time 11 hours 32 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.92 MB
Peak swap size 12.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:54:16 (12356): wrapper (7.9.26016): starting
14:54:16 (12356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
14:54:21 (12356): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:54:21 (12356): 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
02:55:40 (12356): C:/Windows/system32/cmd.exe exited; CPU time 41541.281250
02:55:40 (12356): 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: 519126245 bytes.
Dumping objects ->
{3835310} normal block at 0x000001E4E3F0DF20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001E4E2205B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001E4E2205AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001E4E2205960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001E4E22058F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001E4E3F58470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001E4E3F6FC90, 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) : {3835221} normal block at 0x000001E4E21FBAA0, 8 bytes long.
 Data: <  y&#226;&#228;   > 00 00 79 E2 E4 01 00 00 
{3834573} normal block at 0x000001E4E3F700B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E4E21FB4B0, 8 bytes long.
 Data: <`k&#251;&#227;&#228;   > 60 6B FB E3 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E4E22018F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E4E21F67B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E4E22065D0, 16 bytes long.
 Data: <&#168;t &#226;&#228;           > A8 74 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4E22063A0, 16 bytes long.
 Data: < t &#226;&#228;           > 80 74 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4E2200CC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E4E2206800, 16 bytes long.
 Data: <Xt &#226;&#228;           > 58 74 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4E22067B0, 16 bytes long.
 Data: <0t &#226;&#228;           > 30 74 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4E2206B20, 16 bytes long.
 Data: < t &#226;&#228;           > 08 74 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4E2206760, 16 bytes long.
 Data: <&#224;s &#226;&#228;           > E0 73 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4E2205D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E4E2206350, 16 bytes long.
 Data: <(_ &#226;&#228;           > 28 5F 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4E22005A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E4E22066C0, 16 bytes long.
 Data: < _ &#226;&#228;           > 00 5F 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4E2206D50, 16 bytes long.
 Data: <&#216;^ &#226;&#228;           > D8 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4E2206300, 16 bytes long.
 Data: <&#176;^ &#226;&#228;           > B0 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4E22068A0, 16 bytes long.
 Data: < ^ &#226;&#228;           > 88 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4E2206260, 16 bytes long.
 Data: <`^ &#226;&#228;           > 60 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4E2206B70, 16 bytes long.
 Data: <8^ &#226;&#228;           > 38 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4E2200D80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E4E22062B0, 16 bytes long.
 Data: < ^ &#226;&#228;           > 10 5E 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4E2205E10, 320 bytes long.
 Data: <&#176;b &#226;&#228;      &#226;&#228;   > B0 62 20 E2 E4 01 00 00 80 0D 20 E2 E4 01 00 00 
{275} normal block at 0x000001E4E2206C60, 16 bytes long.
 Data: <&#192;s &#226;&#228;           > C0 73 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4E2206710, 16 bytes long.
 Data: < s &#226;&#228;           > 98 73 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E4E22009C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E4E2206580, 16 bytes long.
 Data: <ps &#226;&#228;           > 70 73 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4E2200540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E4E2206530, 16 bytes long.
 Data: <&#184;r &#226;&#228;           > B8 72 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4E2206CB0, 16 bytes long.
 Data: < r &#226;&#228;           > 90 72 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4E2207070, 16 bytes long.
 Data: <hr &#226;&#228;           > 68 72 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4E2206FD0, 16 bytes long.
 Data: <@r &#226;&#228;           > 40 72 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4E2206490, 16 bytes long.
 Data: < r &#226;&#228;           > 18 72 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4E2206F80, 16 bytes long.
 Data: <&#240;q &#226;&#228;           > F0 71 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4E2206D00, 16 bytes long.
 Data: <&#208;Y &#226;&#228;           > D0 59 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4E22059D0, 40 bytes long.
 Data: < m &#226;&#228;   p&#132;&#245;&#227;&#228;   > 00 6D 20 E2 E4 01 00 00 70 84 F5 E3 E4 01 00 00 
{261} normal block at 0x000001E4E2206210, 16 bytes long.
 Data: <&#208;q &#226;&#228;           > D0 71 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4E2206F30, 16 bytes long.
 Data: <&#168;q &#226;&#228;           > A8 71 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4E2200900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E4E2207110, 16 bytes long.
 Data: < q &#226;&#228;           > 80 71 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E4E2207180, 992 bytes long.
 Data: < q &#226;&#228;    	 &#226;&#228;   > 10 71 20 E2 E4 01 00 00 00 09 20 E2 E4 01 00 00 
{93} normal block at 0x000001E4E22004E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E4E21FB910, 16 bytes long.
 Data: <   &#226;&#228;           > 00 00 20 E2 E4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E4E2200000, 40 bytes long.
 Data: < &#185; &#226;&#228;   &#224;  &#226;&#228;   > 10 B9 1F E2 E4 01 00 00 E0 04 20 E2 E4 01 00 00 
{70} normal block at 0x000001E4E21FAD30, 16 bytes long.
 Data: < &#234;r&#180;&#246;           > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E4E21FB500, 16 bytes long.
 Data: <@&#233;r&#180;&#246;           > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4E21FB8C0, 16 bytes long.
 Data: <&#248;Wo&#180;&#246;           > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4E21FB280, 16 bytes long.
 Data: <&#216;Wo&#180;&#246;           > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4E21FB640, 16 bytes long.
 Data: <P o&#180;&#246;           > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4E21FB230, 16 bytes long.
 Data: <0 o&#180;&#246;           > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4E21FB870, 16 bytes long.
 Data: <&#224; o&#180;&#246;           > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4E21FB550, 16 bytes long.
 Data: <  o&#180;&#246;           > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4E21FBAF0, 16 bytes long.
 Data: <p o&#180;&#246;           > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4E21FACE0, 16 bytes long.
 Data: < &#192;m&#180;&#246;           > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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