Task 38616382

Name p38_A08_A01_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND9275_0
Workunit 31568295
Created 17 Apr 2026, 20:08:36 UTC
Sent 17 Apr 2026, 20:11:06 UTC
Report deadline 22 Apr 2026, 20:11:06 UTC
Received 19 Apr 2026, 1:03:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 7 hours 44 min 9 sec
CPU time 4 hours 50 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.32 MB
Peak swap size 9.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:18:47 (826032): wrapper (7.9.26016): starting
13:18:47 (826032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
13:18:48 (826032): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:18:48 (826032): 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
21:02:30 (826032): C:/Windows/system32/cmd.exe exited; CPU time 17400.781250
21:02:30 (826032): 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: 415237345 bytes.
Dumping objects ->
{3835280} normal block at 0x0000023A97C90CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000023A97C90D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000023A97C916B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x0000023A97C90C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000023A97C90BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x0000023A97D3D1C0, 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) : {3835192} normal block at 0x0000023A9613C440, 8 bytes long.
 Data: <  &#171;&#151;:   > 00 00 AB 97 3A 02 00 00 
{3833957} normal block at 0x0000023A9613C2B0, 8 bytes long.
 Data: <&#224;&#201; &#150;:   > E0 C9 12 96 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A96130070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A9612C670, 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 0x0000023A96143D60, 16 bytes long.
 Data: <&#184;R &#150;:           > B8 52 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A96143D10, 16 bytes long.
 Data: < R &#150;:           > 90 52 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A96140A10, 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 0x0000023A96143EF0, 16 bytes long.
 Data: <hR &#150;:           > 68 52 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A961441C0, 16 bytes long.
 Data: <@R &#150;:           > 40 52 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A96144A80, 16 bytes long.
 Data: < R &#150;:           > 18 52 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A96144080, 16 bytes long.
 Data: <&#240;Q &#150;:           > F0 51 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A9613E1F0, 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 0x0000023A96144030, 16 bytes long.
 Data: < &#229; &#150;:           > 98 E5 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A96140530, 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 0x0000023A96144990, 16 bytes long.
 Data: <p&#229; &#150;:           > 70 E5 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A961445D0, 16 bytes long.
 Data: <H&#229; &#150;:           > 48 E5 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A96144A30, 16 bytes long.
 Data: < &#229; &#150;:           > 20 E5 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A96143E50, 16 bytes long.
 Data: <&#248;&#228; &#150;:           > F8 E4 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A96143E00, 16 bytes long.
 Data: <&#208;&#228; &#150;:           > D0 E4 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A961448A0, 16 bytes long.
 Data: <&#168;&#228; &#150;:           > A8 E4 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A96140950, 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 0x0000023A961443F0, 16 bytes long.
 Data: < &#228; &#150;:           > 80 E4 12 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A9612E480, 320 bytes long.
 Data: <&#240;C &#150;:   P	 &#150;:   > F0 43 14 96 3A 02 00 00 50 09 14 96 3A 02 00 00 
{274} normal block at 0x0000023A96143EA0, 16 bytes long.
 Data: <&#208;Q &#150;:           > D0 51 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A961440D0, 16 bytes long.
 Data: <&#168;Q &#150;:           > A8 51 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A961400B0, 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 0x0000023A96144170, 16 bytes long.
 Data: < Q &#150;:           > 80 51 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A961402F0, 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 0x0000023A961446C0, 16 bytes long.
 Data: <&#200;P &#150;:           > C8 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A961449E0, 16 bytes long.
 Data: <&#160;P &#150;:           > A0 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A96144940, 16 bytes long.
 Data: <xP &#150;:           > 78 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A96143F90, 16 bytes long.
 Data: <PP &#150;:           > 50 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A961443A0, 16 bytes long.
 Data: <(P &#150;:           > 28 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A96144710, 16 bytes long.
 Data: < P &#150;:           > 00 50 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A96143F40, 16 bytes long.
 Data: < &#228; &#150;:           > 90 E4 13 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A9613E490, 40 bytes long.
 Data: <@? &#150;:   &#192;&#209;&#211;&#151;:   > 40 3F 14 96 3A 02 00 00 C0 D1 D3 97 3A 02 00 00 
{260} normal block at 0x0000023A96143CC0, 16 bytes long.
 Data: <&#224;O &#150;:           > E0 4F 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A96143C70, 16 bytes long.
 Data: <&#184;O &#150;:           > B8 4F 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A961409B0, 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 0x0000023A96143DB0, 16 bytes long.
 Data: < O &#150;:           > 90 4F 14 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A96144F90, 992 bytes long.
 Data: <&#176;= &#150;:   &#176;	 &#150;:   > B0 3D 14 96 3A 02 00 00 B0 09 14 96 3A 02 00 00 
{92} normal block at 0x0000023A96140290, 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 0x0000023A9613C0D0, 16 bytes long.
 Data: <0&#224; &#150;:           > 30 E0 13 96 3A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023A9613E030, 40 bytes long.
 Data: <&#208;&#192; &#150;:      &#150;:   > D0 C0 13 96 3A 02 00 00 90 02 14 96 3A 02 00 00 
{69} normal block at 0x0000023A9613C670, 16 bytes long.
 Data: < &#234; H&#246;           > 80 EA 1E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A9613BF40, 16 bytes long.
 Data: <@&#233; H&#246;           > 40 E9 1E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A9613B7C0, 16 bytes long.
 Data: <&#248;W H&#246;           > F8 57 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A9613C350, 16 bytes long.
 Data: <&#216;W H&#246;           > D8 57 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A9613C170, 16 bytes long.
 Data: <P  H&#246;           > 50 04 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A9613C6C0, 16 bytes long.
 Data: <0  H&#246;           > 30 04 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A9613C620, 16 bytes long.
 Data: <&#224;  H&#246;           > E0 02 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A9613C580, 16 bytes long.
 Data: <   H&#246;           > 10 04 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A9613B9F0, 16 bytes long.
 Data: <p  H&#246;           > 70 04 1B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A9613B8B0, 16 bytes long.
 Data: < &#192; H&#246;           > 18 C0 19 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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