Task 38611430

Name p38_A04_A29_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND6437_0
Workunit 31564171
Created 15 Apr 2026, 19:25:27 UTC
Sent 15 Apr 2026, 19:25:31 UTC
Report deadline 20 Apr 2026, 19:25:31 UTC
Received 15 Apr 2026, 23:43:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 5 min 49 sec
CPU time 4 hours 5 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.53 MB
Peak swap size 9.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:38:32 (49868): wrapper (7.9.26016): starting
12:38:32 (49868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
12:38:33 (49868): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:38:33 (49868): 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
16:43:02 (49868): C:/Windows/system32/cmd.exe exited; CPU time 14748.984375
16:43:02 (49868): 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: 298369119 bytes.
Dumping objects ->
{3835428} normal block at 0x00000177E8706120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x00000177E87060B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x00000177E87062E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000177E8705F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000177E8706510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000177EA6185B0, 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) : {3835340} normal block at 0x00000177E86FCED0, 8 bytes long.
 Data: <  &#193;&#232;w   > 00 00 C1 E8 77 01 00 00 
{3833957} normal block at 0x00000177E86FDD80, 8 bytes long.
 Data: < 6g&#234;w   > 80 36 67 EA 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000177E86F1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000177E86F1980, 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 0x00000177E8704FB0, 16 bytes long.
 Data: <8]p&#232;w           > 38 5D 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000177E8704E70, 16 bytes long.
 Data: < ]p&#232;w           > 10 5D 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000177E8700C70, 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 0x00000177E8704DD0, 16 bytes long.
 Data: <&#232;\p&#232;w           > E8 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000177E87052D0, 16 bytes long.
 Data: <&#192;\p&#232;w           > C0 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000177E8705280, 16 bytes long.
 Data: < \p&#232;w           > 98 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000177E8704740, 16 bytes long.
 Data: <p\p&#232;w           > 70 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000177E8706350, 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 0x00000177E8704D80, 16 bytes long.
 Data: <(&#242;n&#232;w           > 28 F2 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000177E8700F70, 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 0x00000177E87054B0, 16 bytes long.
 Data: < &#242;n&#232;w           > 00 F2 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000177E8705550, 16 bytes long.
 Data: <&#216;&#241;n&#232;w           > D8 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000177E87051E0, 16 bytes long.
 Data: <&#176;&#241;n&#232;w           > B0 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000177E8705500, 16 bytes long.
 Data: < &#241;n&#232;w           > 88 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000177E8704970, 16 bytes long.
 Data: <`&#241;n&#232;w           > 60 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000177E8705410, 16 bytes long.
 Data: <8&#241;n&#232;w           > 38 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000177E8700970, 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 0x00000177E8704D30, 16 bytes long.
 Data: < &#241;n&#232;w           > 10 F1 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000177E86EF110, 320 bytes long.
 Data: <0Mp&#232;w   p	p&#232;w   > 30 4D 70 E8 77 01 00 00 70 09 70 E8 77 01 00 00 
{274} normal block at 0x00000177E87050F0, 16 bytes long.
 Data: <P\p&#232;w           > 50 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000177E8705000, 16 bytes long.
 Data: <(\p&#232;w           > 28 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000177E87007F0, 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 0x00000177E8705190, 16 bytes long.
 Data: < \p&#232;w           > 00 5C 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000177E87014B0, 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 0x00000177E8704BF0, 16 bytes long.
 Data: <H[p&#232;w           > 48 5B 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000177E87053C0, 16 bytes long.
 Data: < [p&#232;w           > 20 5B 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000177E8704C90, 16 bytes long.
 Data: <&#248;Zp&#232;w           > F8 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000177E8704880, 16 bytes long.
 Data: <&#208;Zp&#232;w           > D0 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000177E8704B00, 16 bytes long.
 Data: <&#168;Zp&#232;w           > A8 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000177E8704C40, 16 bytes long.
 Data: < Zp&#232;w           > 80 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000177E87050A0, 16 bytes long.
 Data: <&#160;&#210;n&#232;w           > A0 D2 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000177E86ED2A0, 40 bytes long.
 Data: <&#160;Pp&#232;w   &#176;&#133;a&#234;w   > A0 50 70 E8 77 01 00 00 B0 85 61 EA 77 01 00 00 
{260} normal block at 0x00000177E87046A0, 16 bytes long.
 Data: <`Zp&#232;w           > 60 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000177E8704650, 16 bytes long.
 Data: <8Zp&#232;w           > 38 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000177E8700BB0, 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 0x00000177E8704B50, 16 bytes long.
 Data: < Zp&#232;w           > 10 5A 70 E8 77 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000177E8705A10, 992 bytes long.
 Data: <PKp&#232;w   &#176; p&#232;w   > 50 4B 70 E8 77 01 00 00 B0 0B 70 E8 77 01 00 00 
{92} normal block at 0x00000177E8700B50, 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 0x00000177E86FD4C0, 16 bytes long.
 Data: <&#192;&#222;n&#232;w           > C0 DE 6E E8 77 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000177E86EDEC0, 40 bytes long.
 Data: <&#192;&#212;o&#232;w   P p&#232;w   > C0 D4 6F E8 77 01 00 00 50 0B 70 E8 77 01 00 00 
{69} normal block at 0x00000177E86FD790, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000177E86FDD30, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000177E86FD8D0, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000177E86FDAB0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000177E86FD2E0, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000177E86FDCE0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000177E86FD3D0, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000177E86FCF70, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000177E86FD560, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000177E86FD470, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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