Task 38643286

Name p38_3_A04_A03_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND4147_0
Workunit 31589779
Created 7 May 2026, 11:57:29 UTC
Sent 7 May 2026, 11:57:36 UTC
Report deadline 12 May 2026, 11:57:36 UTC
Received 7 May 2026, 15:39:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630340
Run time 3 hours 39 min 5 sec
CPU time 3 hours 35 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.16 MB
Peak swap size 6.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:01:07 (9592): wrapper (7.9.26016): starting
14:01:07 (9592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
14:01:08 (9592): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:01:08 (9592): 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\1\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\1\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
17:39:29 (9592): C:/Windows/system32/cmd.exe exited; CPU time 12909.296875
17:39:29 (9592): 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: 222607569 bytes.
Dumping objects ->
{3835292} normal block at 0x0000025176914910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000025176914BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000251769148A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000025176914B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000025176914830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000025178539240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002517854E730, 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) : {3835203} normal block at 0x0000025176909F10, 8 bytes long.
 Data: <  &#142;vQ   > 00 00 8E 76 51 02 00 00 
{3834573} normal block at 0x000002517854E7E0, 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 0x0000025176909E20, 8 bytes long.
 Data: <&#240;?&#145;vQ   > F0 3F 91 76 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000251769102D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000251768FF3A0, 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 0x0000025176915030, 16 bytes long.
 Data: < c&#145;vQ           > 18 63 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025176915490, 16 bytes long.
 Data: <&#240;b&#145;vQ           > F0 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002517690F6E0, 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 0x00000251769159E0, 16 bytes long.
 Data: <&#200;b&#145;vQ           > C8 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025176915990, 16 bytes long.
 Data: <&#160;b&#145;vQ           > A0 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025176915D50, 16 bytes long.
 Data: <xb&#145;vQ           > 78 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000251769152B0, 16 bytes long.
 Data: <Pb&#145;vQ           > 50 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025176914A60, 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 0x0000025176915B70, 16 bytes long.
 Data: < &#179; vQ           > 18 B3 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002517690F740, 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 0x00000251769158F0, 16 bytes long.
 Data: <&#240;&#178; vQ           > F0 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251769158A0, 16 bytes long.
 Data: <&#200;&#178; vQ           > C8 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025176915CB0, 16 bytes long.
 Data: <&#160;&#178; vQ           > A0 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025176915A30, 16 bytes long.
 Data: <x&#178; vQ           > 78 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025176915B20, 16 bytes long.
 Data: <P&#178; vQ           > 50 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025176915F80, 16 bytes long.
 Data: <(&#178; vQ           > 28 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002517690F3E0, 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 0x0000025176915170, 16 bytes long.
 Data: < &#178; vQ           > 00 B2 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251768FB200, 320 bytes long.
 Data: <pQ&#145;vQ   &#224;&#243; vQ   > 70 51 91 76 51 02 00 00 E0 F3 90 76 51 02 00 00 
{273} normal block at 0x0000025176915DF0, 16 bytes long.
 Data: <0b&#145;vQ           > 30 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000251769153A0, 16 bytes long.
 Data: < b&#145;vQ           > 08 62 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002517690FD40, 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 0x0000025176915C60, 16 bytes long.
 Data: <&#224;a&#145;vQ           > E0 61 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002517690FCE0, 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 0x00000251769150D0, 16 bytes long.
 Data: <(a&#145;vQ           > 28 61 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025176915AD0, 16 bytes long.
 Data: < a&#145;vQ           > 00 61 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025176915F30, 16 bytes long.
 Data: <&#216;`&#145;vQ           > D8 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025176915300, 16 bytes long.
 Data: <&#176;`&#145;vQ           > B0 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025176915850, 16 bytes long.
 Data: < `&#145;vQ           > 88 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025176915940, 16 bytes long.
 Data: <``&#145;vQ           > 60 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025176915C10, 16 bytes long.
 Data: < L&#145;vQ           > 20 4C 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025176914C20, 40 bytes long.
 Data: < \&#145;vQ   @&#146;SxQ   > 10 5C 91 76 51 02 00 00 40 92 53 78 51 02 00 00 
{259} normal block at 0x0000025176915BC0, 16 bytes long.
 Data: <@`&#145;vQ           > 40 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025176915EE0, 16 bytes long.
 Data: < `&#145;vQ           > 18 60 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025176910040, 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 0x0000025176915120, 16 bytes long.
 Data: <&#240;_&#145;vQ           > F0 5F 91 76 51 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025176915FF0, 992 bytes long.
 Data: < Q&#145;vQ   @ &#145;vQ   > 20 51 91 76 51 02 00 00 40 00 91 76 51 02 00 00 
{91} normal block at 0x000002517690F7A0, 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 0x000002517690A780, 16 bytes long.
 Data: <&#224;&#196; vQ           > E0 C4 8F 76 51 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000251768FC4E0, 40 bytes long.
 Data: < &#167; vQ   &#160;&#247; vQ   > 80 A7 90 76 51 02 00 00 A0 F7 90 76 51 02 00 00 
{68} normal block at 0x000002517690AA50, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 99 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002517690A000, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 99 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002517690A690, 16 bytes long.
 Data: <&#248;W&#150; &#246;           > F8 57 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002517690A7D0, 16 bytes long.
 Data: <&#216;W&#150; &#246;           > D8 57 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002517690A190, 16 bytes long.
 Data: <P &#150; &#246;           > 50 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002517690A640, 16 bytes long.
 Data: <0 &#150; &#246;           > 30 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002517690A550, 16 bytes long.
 Data: <&#224; &#150; &#246;           > E0 02 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002517690A5F0, 16 bytes long.
 Data: <  &#150; &#246;           > 10 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002517690A910, 16 bytes long.
 Data: <p &#150; &#246;           > 70 04 96 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002517690A730, 16 bytes long.
 Data: < &#192;&#148; &#246;           > 18 C0 94 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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