Task 38598872

Name BACE_A18_A09_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND0601_1
Workunit 31553900
Created 8 Apr 2026, 13:02:12 UTC
Sent 8 Apr 2026, 13:02:18 UTC
Report deadline 13 Apr 2026, 13:02:18 UTC
Received 8 Apr 2026, 19:50:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 6 hours 44 min 47 sec
CPU time 6 hours 44 min 47 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 11.34 GB
Peak swap size 12.83 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
21:04:13 (27284): wrapper (7.9.26016): starting
21:04:13 (27284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A09_0.pdb
QB_A18_A09_0.xml
QB_A18_A09.inpcrd
QB_A18_A09_input.yaml
QB_A18_A09.pdb
QB_A18_A09.prmtop
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x000001D9C11FF910, 8 bytes long.
 Data: <  a     > 00 00 61 C1 D9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834100} normal block at 0x000001D9C31F89F0, 1080 bytes long.
 Data: <|               > 7C 90 00 00 CD CD CD CD 80 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001D9C11F76C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:05:42 (17892): wrapper (7.9.26016): starting
21:05:42 (17892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A09_0.pdb
QB_A18_A09_0.xml
QB_A18_A09.inpcrd
QB_A18_A09_input.yaml
QB_A18_A09.pdb
QB_A18_A09.prmtop
QB_A18_A09_sys.xml
run.bat
run.sh
21:05:44 (17892): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:05:44 (17892): 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\11\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\11\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
03:49:19 (17892): C:/Windows/system32/cmd.exe exited; CPU time 24287.703125
03:49:19 (17892): 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: 554619579 bytes.
Dumping objects ->
{3850366} normal block at 0x000001F76BC369A0, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3850355} normal block at 0x000001F76DC21900, 32 bytes long.
 Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3850344} normal block at 0x000001F76DC21720, 32 bytes long.
 Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A 
{3850333} normal block at 0x000001F76DC227A0, 32 bytes long.
 Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3850322} normal block at 0x000001F76DC21A80, 32 bytes long.
 Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70 
{3850291} normal block at 0x000001F76BC36930, 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) : {3850278} normal block at 0x000001F76BC2F880, 8 bytes long.
 Data: <   k    > 00 00 BB 6B F7 01 00 00 
{3848783} normal block at 0x000001F76BC2ECF0, 8 bytes long.
 Data: <@_ m    > 40 5F C3 6D F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001F76BC22040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F76BC234C0, 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 0x000001F76BC37CD0, 16 bytes long.
 Data: <x  k            > 78 89 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001F76BC38540, 16 bytes long.
 Data: <P  k            > 50 89 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F76BC318E0, 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 0x000001F76BC37FF0, 16 bytes long.
 Data: <(  k            > 28 89 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001F76BC38090, 16 bytes long.
 Data: <   k            > 00 89 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F76BC37C30, 16 bytes long.
 Data: <   k            > D8 88 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F76BC37BE0, 16 bytes long.
 Data: <   k            > B0 88 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F76BC36BD0, 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 0x000001F76BC37820, 16 bytes long.
 Data: <   k            > 88 03 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F76BC30F80, 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 0x000001F76BC38310, 16 bytes long.
 Data: <`  k            > 60 03 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F76BC38400, 16 bytes long.
 Data: <8  k            > 38 03 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F76BC37EB0, 16 bytes long.
 Data: <   k            > 10 03 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F76BC37FA0, 16 bytes long.
 Data: <   k            > E8 02 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F76BC37F00, 16 bytes long.
 Data: <   k            > C0 02 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F76BC37C80, 16 bytes long.
 Data: <   k            > 98 02 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F76BC31A00, 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 0x000001F76BC37D20, 16 bytes long.
 Data: <p  k            > 70 02 C2 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F76BC20270, 320 bytes long.
 Data: < } k       k    > 20 7D C3 6B F7 01 00 00 00 1A C3 6B F7 01 00 00 
{287} normal block at 0x000001F76BC383B0, 16 bytes long.
 Data: <   k            > 90 88 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F76BC37910, 16 bytes long.
 Data: <h  k            > 68 88 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F76BC31940, 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 0x000001F76BC38590, 16 bytes long.
 Data: <@  k            > 40 88 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F76BC30D40, 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 0x000001F76BC38130, 16 bytes long.
 Data: <   k            > 88 87 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F76BC37DC0, 16 bytes long.
 Data: <`  k            > 60 87 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F76BC37730, 16 bytes long.
 Data: <8  k            > 38 87 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F76BC37B90, 16 bytes long.
 Data: <   k            > 10 87 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F76BC384F0, 16 bytes long.
 Data: <   k            > E8 86 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F76BC385E0, 16 bytes long.
 Data: <   k            > C0 86 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F76BC37F50, 16 bytes long.
 Data: <`k k            > 60 6B C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F76BC36B60, 40 bytes long.
 Data: <P  k    0i k    > 50 7F C3 6B F7 01 00 00 30 69 C3 6B F7 01 00 00 
{273} normal block at 0x000001F76BC384A0, 16 bytes long.
 Data: <   k            > A0 86 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F76BC37AF0, 16 bytes long.
 Data: <x  k            > 78 86 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F76BC314C0, 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 0x000001F76BC382C0, 16 bytes long.
 Data: <P  k            > 50 86 C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F76BC38650, 992 bytes long.
 Data: <   k       k    > C0 82 C3 6B F7 01 00 00 C0 14 C3 6B F7 01 00 00 
{105} normal block at 0x000001F76BC30E00, 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 0x000001F76BC2F4C0, 16 bytes long.
 Data: < l k            > B0 6C C3 6B F7 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001F76BC36CB0, 40 bytes long.
 Data: <   k       k    > C0 F4 C2 6B F7 01 00 00 00 0E C3 6B F7 01 00 00 
{80} normal block at 0x000001F76BC2F7E0, 16 bytes long.
 Data: <                > 80 EA 0B DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001F76BC2F5B0, 16 bytes long.
 Data: <@               > 40 E9 0B DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F76BC2F6A0, 16 bytes long.
 Data: < W              > F8 57 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F76BC2F420, 16 bytes long.
 Data: < W              > D8 57 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F76BC2F240, 16 bytes long.
 Data: <P               > 50 04 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F76BC2EF20, 16 bytes long.
 Data: <0               > 30 04 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F76BC2F290, 16 bytes long.
 Data: <                > E0 02 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F76BC2EED0, 16 bytes long.
 Data: <                > 10 04 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F76BC2F1F0, 16 bytes long.
 Data: <p               > 70 04 08 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F76BC2F1A0, 16 bytes long.
 Data: <                > 18 C0 06 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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