Task 38613780

Name BACE_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND6319_0
Workunit 31566204
Created 17 Apr 2026, 1:35:32 UTC
Sent 17 Apr 2026, 1:35:35 UTC
Report deadline 22 Apr 2026, 1:35:35 UTC
Received 18 Apr 2026, 19:48:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 9 hours 34 min 1 sec
CPU time 6 hours 38 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,810.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.09 MB
Peak swap size 12.86 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
18:14:14 (37928): wrapper (7.9.26016): starting
18:14:14 (37928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
18:14:15 (37928): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:15 (37928): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\4\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 'D:\BOINCproject\slots\4\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:46:46 (37928): C:/Windows/system32/cmd.exe exited; CPU time 23882.656250
03:46:46 (37928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 778617869 bytes.
Dumping objects ->
{3835684} normal block at 0x0000015FCB346F10, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835673} normal block at 0x0000015FCD4C2610, 32 bytes long.
 Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835662} normal block at 0x0000015FCD4C26D0, 32 bytes long.
 Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A 
{3835651} normal block at 0x0000015FCD4C2850, 32 bytes long.
 Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835640} normal block at 0x0000015FCD4C1C50, 32 bytes long.
 Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70 
{3835609} normal block at 0x0000015FCB346E30, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x0000015FCB33EE50, 8 bytes long.
 Data: <    _   > 00 00 8F CB 5F 01 00 00 
{3834101} normal block at 0x0000015FCB33F260, 8 bytes long.
 Data: <  2 _   > 20 C9 32 CB 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000015FCB331A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000015FCB333450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000015FCB347A80, 16 bytes long.
 Data: <  4 _           > A8 89 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000015FCB3484D0, 16 bytes long.
 Data: <  4 _           > 80 89 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000015FCB341A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000015FCB348110, 16 bytes long.
 Data: <X 4 _           > 58 89 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000015FCB347C10, 16 bytes long.
 Data: <0 4 _           > 30 89 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000015FCB347FD0, 16 bytes long.
 Data: <  4 _           > 08 89 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015FCB347A30, 16 bytes long.
 Data: <  4 _           > E0 88 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015FCB347060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000015FCB3479E0, 16 bytes long.
 Data: <  3 _           > A8 03 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015FCB3414B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x0000015FCB347BC0, 16 bytes long.
 Data: <  3 _           > 80 03 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015FCB347F30, 16 bytes long.
 Data: <X 3 _           > 58 03 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015FCB3482A0, 16 bytes long.
 Data: <0 3 _           > 30 03 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015FCB347EE0, 16 bytes long.
 Data: <  3 _           > 08 03 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015FCB347E90, 16 bytes long.
 Data: <  3 _           > E0 02 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015FCB347710, 16 bytes long.
 Data: <  3 _           > B8 02 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015FCB340D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000015FCB3480C0, 16 bytes long.
 Data: <  3 _           > 90 02 33 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015FCB330290, 320 bytes long.
 Data: <  4 _   0 4 _   > C0 80 34 CB 5F 01 00 00 30 0D 34 CB 5F 01 00 00 
{287} normal block at 0x0000015FCB348570, 16 bytes long.
 Data: <  4 _           > C0 88 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015FCB348200, 16 bytes long.
 Data: <  4 _           > 98 88 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015FCB3412D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000015FCB3476C0, 16 bytes long.
 Data: <p 4 _           > 70 88 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015FCB341330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000015FCB347F80, 16 bytes long.
 Data: <  4 _           > B8 87 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015FCB348480, 16 bytes long.
 Data: <  4 _           > 90 87 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015FCB3477B0, 16 bytes long.
 Data: <h 4 _           > 68 87 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015FCB347990, 16 bytes long.
 Data: <@ 4 _           > 40 87 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015FCB348430, 16 bytes long.
 Data: <  4 _           > 18 87 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015FCB347760, 16 bytes long.
 Data: <  4 _           > F0 86 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015FCB347940, 16 bytes long.
 Data: < q4 _           > B0 71 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015FCB3471B0, 40 bytes long.
 Data: <@y4 _   0n4 _   > 40 79 34 CB 5F 01 00 00 30 6E 34 CB 5F 01 00 00 
{273} normal block at 0x0000015FCB347E40, 16 bytes long.
 Data: <  4 _           > D0 86 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015FCB347B70, 16 bytes long.
 Data: <  4 _           > A8 86 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015FCB340E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000015FCB3483E0, 16 bytes long.
 Data: <  4 _           > 80 86 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015FCB348680, 992 bytes long.
 Data: <  4 _   P 4 _   > E0 83 34 CB 5F 01 00 00 50 0E 34 CB 5F 01 00 00 
{105} normal block at 0x0000015FCB341690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x0000015FCB33F940, 16 bytes long.
 Data: < o4 _           > F0 6F 34 CB 5F 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000015FCB346FF0, 40 bytes long.
 Data: <@ 3 _     4 _   > 40 F9 33 CB 5F 01 00 00 90 16 34 CB 5F 01 00 00 
{80} normal block at 0x0000015FCB33F760, 16 bytes long.
 Data: <                > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000015FCB33F170, 16 bytes long.
 Data: <@               > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000015FCB33EE00, 16 bytes long.
 Data: < W              > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000015FCB33EC70, 16 bytes long.
 Data: < W              > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000015FCB33ED60, 16 bytes long.
 Data: <P               > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000015FCB33F490, 16 bytes long.
 Data: <0               > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000015FCB33F3A0, 16 bytes long.
 Data: <                > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015FCB33F710, 16 bytes long.
 Data: <                > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015FCB33EC20, 16 bytes long.
 Data: <p               > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015FCB33F8A0, 16 bytes long.
 Data: <                > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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