Task 38637609

Name BACE_A24_A25_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND3428_0
Workunit 31585573
Created 29 Apr 2026, 18:31:15 UTC
Sent 29 Apr 2026, 18:31:26 UTC
Report deadline 4 May 2026, 18:31:26 UTC
Received 30 Apr 2026, 9:23:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 13 min 17 sec
CPU time 4 hours 51 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.66 MB
Peak swap size 12.99 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:05:31 (26956): wrapper (7.9.26016): starting
06:05:31 (26956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
06:05:32 (26956): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:32 (26956): 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:\Boinc\005\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:\Boinc\005\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
11:22:52 (26956): C:/Windows/system32/cmd.exe exited; CPU time 17478.890625
11:22:52 (26956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 558226391 bytes.
Dumping objects ->
{3835542} normal block at 0x0000015B6F554C50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000015B712EF8B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x0000015B712F0510, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x0000015B712EF4F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x0000015B712F0330, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x0000015B6F554BE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x0000015B6F5AC180, 140 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) : {3835453} normal block at 0x0000015B6F54DBA0, 8 bytes long.
 Data: <  Mo[   > 00 00 4D 6F 5B 01 00 00 
{3834677} normal block at 0x0000015B6F5AAB90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000015B6F54D3D0, 8 bytes long.
 Data: <  0q[   > 80 1F 30 71 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000015B6F540B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B6F5418C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000015B6F5559E0, 16 bytes long.
 Data: < eUo[           > 98 65 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015B6F555A80, 16 bytes long.
 Data: <peUo[           > 70 65 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B6F550EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000015B6F555990, 16 bytes long.
 Data: <HeUo[           > 48 65 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B6F556070, 16 bytes long.
 Data: < eUo[           > 20 65 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B6F555F80, 16 bytes long.
 Data: <&#248;dUo[           > F8 64 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B6F5553A0, 16 bytes long.
 Data: <&#208;dUo[           > D0 64 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B6F5548D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000015B6F555620, 16 bytes long.
 Data: <X To[           > 58 06 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B6F550AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000015B6F5558A0, 16 bytes long.
 Data: <0 To[           > 30 06 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B6F555EE0, 16 bytes long.
 Data: <  To[           > 08 06 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B6F5558F0, 16 bytes long.
 Data: <&#224; To[           > E0 05 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B6F555850, 16 bytes long.
 Data: <&#184; To[           > B8 05 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015B6F555DA0, 16 bytes long.
 Data: <  To[           > 90 05 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B6F555D00, 16 bytes long.
 Data: <h To[           > 68 05 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B6F551060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000015B6F555440, 16 bytes long.
 Data: <@ To[           > 40 05 54 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B6F540540, 320 bytes long.
 Data: <@TUo[   ` Uo[   > 40 54 55 6F 5B 01 00 00 60 10 55 6F 5B 01 00 00 
{270} normal block at 0x0000015B6F555350, 16 bytes long.
 Data: <&#176;dUo[           > B0 64 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B6F555E90, 16 bytes long.
 Data: < dUo[           > 88 64 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B6F5514E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000015B6F555FD0, 16 bytes long.
 Data: <`dUo[           > 60 64 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B6F550C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000015B6F555AD0, 16 bytes long.
 Data: <&#168;cUo[           > A8 63 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B6F555BC0, 16 bytes long.
 Data: < cUo[           > 80 63 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B6F555580, 16 bytes long.
 Data: <XcUo[           > 58 63 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B6F556110, 16 bytes long.
 Data: <0cUo[           > 30 63 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B6F555D50, 16 bytes long.
 Data: < cUo[           > 08 63 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015B6F555300, 16 bytes long.
 Data: <&#224;bUo[           > E0 62 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015B6F555530, 16 bytes long.
 Data: < JUo[           > 90 4A 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015B6F554A90, 40 bytes long.
 Data: <0UUo[   &#224;KUo[   > 30 55 55 6F 5B 01 00 00 E0 4B 55 6F 5B 01 00 00 
{256} normal block at 0x0000015B6F555DF0, 16 bytes long.
 Data: <&#192;bUo[           > C0 62 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015B6F5557B0, 16 bytes long.
 Data: < bUo[           > 98 62 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015B6F550880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000015B6F5556C0, 16 bytes long.
 Data: <pbUo[           > 70 62 55 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015B6F556270, 992 bytes long.
 Data: <&#192;VUo[     Uo[   > C0 56 55 6F 5B 01 00 00 80 08 55 6F 5B 01 00 00 
{88} normal block at 0x0000015B6F551300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000015B6F54D1A0, 16 bytes long.
 Data: < &#197;So[           > 20 C5 53 6F 5B 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000015B6F53C520, 40 bytes long.
 Data: <&#160;&#209;To[     Uo[   > A0 D1 54 6F 5B 01 00 00 00 13 55 6F 5B 01 00 00 
{65} normal block at 0x0000015B6F54D880, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B6F54DBF0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B6F54D100, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015B6F54D790, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015B6F54D2E0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015B6F54D470, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015B6F54D6A0, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015B6F54DAB0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015B6F54DD80, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015B6F54D7E0, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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