Task 38596505

Name BACE_A01_A06_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND2187_0
Workunit 31552457
Created 8 Apr 2026, 7:25:45 UTC
Sent 8 Apr 2026, 7:25:52 UTC
Report deadline 13 Apr 2026, 7:25:52 UTC
Received 9 Apr 2026, 3:42:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651032
Run time 14 hours 5 min 25 sec
CPU time 9 hours 37 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,504.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.76 MB
Peak swap size 6.63 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:27:32 (29584): wrapper (7.9.26016): starting
15:27:32 (29584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A06_0.pdb
QB_A01_A06_0.xml
QB_A01_A06.inpcrd
QB_A01_A06_input.yaml
QB_A01_A06.pdb
QB_A01_A06.prmtop
QB_A01_A06_sys.xml
run.bat
run.sh
15:27:36 (29584): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:27:36 (29584): 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 'D:\BOINC\slots\16\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:\BOINC\slots\16\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
05:41:10 (29584): C:/Windows/system32/cmd.exe exited; CPU time 34668.234375
05:41:10 (29584): 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: 227225283 bytes.
Dumping objects ->
{3835493} normal block at 0x00000233E4627740, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835482} normal block at 0x00000233E6352C30, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835471} normal block at 0x00000233E63530B0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835460} normal block at 0x00000233E6352B10, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835449} normal block at 0x00000233E63525D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835418} normal block at 0x00000233E4627900, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835407} normal block at 0x00000233E468BD90, 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) : {3835403} normal block at 0x00000233E461B930, 8 bytes long.
 Data: <  &#188;&#228;3   > 00 00 BC E4 33 02 00 00 
{3834681} normal block at 0x00000233E468B570, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x00000233E461B430, 8 bytes long.
 Data: <&#240;&#224;`&#228;3   > F0 E0 60 E4 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000233E4611620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000233E4612C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000233E46260D0, 16 bytes long.
 Data: < ub&#228;3           > 88 75 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000233E4625EA0, 16 bytes long.
 Data: <`ub&#228;3           > 60 75 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000233E4620C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000233E46263A0, 16 bytes long.
 Data: <8ub&#228;3           > 38 75 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000233E4626990, 16 bytes long.
 Data: < ub&#228;3           > 10 75 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000233E4625EF0, 16 bytes long.
 Data: <&#232;tb&#228;3           > E8 74 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000233E46265D0, 16 bytes long.
 Data: <&#192;tb&#228;3           > C0 74 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000233E46279E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000233E4626530, 16 bytes long.
 Data: <H&#252;`&#228;3           > 48 FC 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233E4620F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000233E4625FE0, 16 bytes long.
 Data: < &#252;`&#228;3           > 20 FC 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000233E4626350, 16 bytes long.
 Data: <&#248;&#251;`&#228;3           > F8 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000233E46264E0, 16 bytes long.
 Data: <&#208;&#251;`&#228;3           > D0 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000233E4626490, 16 bytes long.
 Data: <&#168;&#251;`&#228;3           > A8 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233E4626DA0, 16 bytes long.
 Data: < &#251;`&#228;3           > 80 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233E46266C0, 16 bytes long.
 Data: <X&#251;`&#228;3           > 58 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233E4620EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000233E4626B20, 16 bytes long.
 Data: <0&#251;`&#228;3           > 30 FB 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000233E460FB30, 320 bytes long.
 Data: < kb&#228;3   &#240; b&#228;3   > 20 6B 62 E4 33 02 00 00 F0 0E 62 E4 33 02 00 00 
{282} normal block at 0x00000233E46262B0, 16 bytes long.
 Data: <&#160;tb&#228;3           > A0 74 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000233E46268F0, 16 bytes long.
 Data: <xtb&#228;3           > 78 74 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000233E4620E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000233E4626D50, 16 bytes long.
 Data: <Ptb&#228;3           > 50 74 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000233E4621130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000233E4626580, 16 bytes long.
 Data: < sb&#228;3           > 98 73 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233E4626260, 16 bytes long.
 Data: <psb&#228;3           > 70 73 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000233E4626D00, 16 bytes long.
 Data: <Hsb&#228;3           > 48 73 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233E4625F90, 16 bytes long.
 Data: < sb&#228;3           > 20 73 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233E46269E0, 16 bytes long.
 Data: <&#248;rb&#228;3           > F8 72 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233E4626210, 16 bytes long.
 Data: <&#208;rb&#228;3           > D0 72 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233E4626B70, 16 bytes long.
 Data: < &#202;`&#228;3           > 90 CA 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000233E460CA90, 40 bytes long.
 Data: <pkb&#228;3    yb&#228;3   > 70 6B 62 E4 33 02 00 00 00 79 62 E4 33 02 00 00 
{268} normal block at 0x00000233E4626DF0, 16 bytes long.
 Data: <&#176;rb&#228;3           > B0 72 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233E4626CB0, 16 bytes long.
 Data: < rb&#228;3           > 88 72 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000233E4620E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000233E4626030, 16 bytes long.
 Data: <`rb&#228;3           > 60 72 62 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233E4627260, 992 bytes long.
 Data: <0`b&#228;3   0 b&#228;3   > 30 60 62 E4 33 02 00 00 30 0E 62 E4 33 02 00 00 
{100} normal block at 0x00000233E4620CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000233E461BA20, 16 bytes long.
 Data: <0&#248;`&#228;3           > 30 F8 60 E4 33 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000233E460F830, 40 bytes long.
 Data: < &#186;a&#228;3   &#176; b&#228;3   > 20 BA 61 E4 33 02 00 00 B0 0C 62 E4 33 02 00 00 
{77} normal block at 0x00000233E461BCF0, 16 bytes long.
 Data: < &#234;&#237;y&#246;           > 80 EA ED 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000233E461B7F0, 16 bytes long.
 Data: <@&#233;&#237;y&#246;           > 40 E9 ED 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000233E461BF70, 16 bytes long.
 Data: <&#248;W&#234;y&#246;           > F8 57 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000233E461B3E0, 16 bytes long.
 Data: <&#216;W&#234;y&#246;           > D8 57 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000233E461C1A0, 16 bytes long.
 Data: <P &#234;y&#246;           > 50 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000233E461B7A0, 16 bytes long.
 Data: <0 &#234;y&#246;           > 30 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000233E461C240, 16 bytes long.
 Data: <&#224; &#234;y&#246;           > E0 02 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000233E461C060, 16 bytes long.
 Data: <  &#234;y&#246;           > 10 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000233E461B750, 16 bytes long.
 Data: <p &#234;y&#246;           > 70 04 EA 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000233E461B700, 16 bytes long.
 Data: < &#192;&#232;y&#246;           > 18 C0 E8 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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