Task 38607249

Name	tnks2_A12_A06_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND2607_4
Workunit	31559109
Created	14 Apr 2026, 8:59:25 UTC
Sent	14 Apr 2026, 8:59:27 UTC
Report deadline	19 Apr 2026, 8:59:27 UTC
Received	15 Apr 2026, 18:43:45 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	637325
Run time	11 hours 56 min 29 sec
CPU time	11 hours 22 min 49 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	4,573.03 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	692.91 MB
Peak swap size	1.98 GB
Peak disk usage	2.93 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:30:26 (3408): wrapper (7.9.26016): starting
23:30:26 (3408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A06_0.pdb
QB_A12_A06_0.xml
QB_A12_A06.inpcrd
QB_A12_A06_input.yaml
QB_A12_A06.pdb
QB_A12_A06.prmtop
QB_A12_A06_sys.xml
run.bat
run.sh
23:30:28 (3408): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:28 (3408): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x0000029119DA5F30, 8 bytes long.
 Data: <  p     > 00 00 70 1B 91 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002911B9568B0, 1080 bytes long.
 Data: <        @       > 20 01 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029119DB0C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:38:44 (6020): wrapper (7.9.26016): starting
06:38:44 (6020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001C95ACE2D70, 8 bytes long.
 Data: <   Z    > 00 00 CB 5A C9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001C95ACE2F90, 1080 bytes long.
 Data: <        H       > E4 1A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
13:47:55 (4708): wrapper (7.9.26016): starting
13:47:55 (4708): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000020842A42CA0, 8 bytes long.
 Data: <  3D    > 00 00 33 44 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000020842A44000, 1080 bytes long.
 Data: <        H       > F0 01 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
20:01:01 (4328): wrapper (7.9.26016): starting
20:01:01 (4328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:43:28 (4328): C:/Windows/system32/cmd.exe exited; CPU time 5801.187500
21:43:28 (4328): 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: 69054728 bytes.
Dumping objects ->
{1545} normal block at 0x000001D5AAE1A170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x000001D5AAE1A790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x000001D5AAE1A870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1512} normal block at 0x000001D5AAE1A250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1501} normal block at 0x000001D5AAE1A720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1470} normal block at 0x000001D5AAE0AF20, 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) : {1457} normal block at 0x000001D5AAE21C70, 8 bytes long.
 Data: <  w     > 00 00 77 AC D5 01 00 00 
{300} normal block at 0x000001D5AAE228A0, 8 bytes long.
 Data: < 0      > 20 30 E2 AA D5 01 00 00 
{291} normal block at 0x000001D5AAE05CF0, 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 0x000001D5AAE21EF0, 16 bytes long.
 Data: <(/              > 28 2F E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D5AAE21BD0, 16 bytes long.
 Data: < /              > 00 2F E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D5AAE1B870, 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 0x000001D5AAE21AE0, 16 bytes long.
 Data: < .              > D8 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5AAE21A90, 16 bytes long.
 Data: < .              > B0 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5AAE229E0, 16 bytes long.
 Data: < .              > 88 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5AAE22170, 16 bytes long.
 Data: <`.              > 60 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5AAE1A800, 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 0x000001D5AAE21EA0, 16 bytes long.
 Data: < \              > 88 5C E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D5AAE1C2F0, 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 0x000001D5AAE22350, 16 bytes long.
 Data: <`\              > 60 5C E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D5AAE22800, 16 bytes long.
 Data: <8\              > 38 5C E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5AAE22260, 16 bytes long.
 Data: < \              > 10 5C E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5AAE21DB0, 16 bytes long.
 Data: < [              > E8 5B E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5AAE22300, 16 bytes long.
 Data: < [              > C0 5B E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5AAE21E50, 16 bytes long.
 Data: < [              > 98 5B E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5AAE1B7B0, 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 0x000001D5AAE22710, 16 bytes long.
 Data: <p[              > 70 5B E0 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5AAE05B70, 320 bytes long.
 Data: < '              > 10 27 E2 AA D5 01 00 00 B0 B7 E1 AA D5 01 00 00 
{270} normal block at 0x000001D5AAE22490, 16 bytes long.
 Data: <@.              > 40 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D5AAE21B30, 16 bytes long.
 Data: < .              > 18 2E E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D5AAE1BFF0, 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 0x000001D5AAE22120, 16 bytes long.
 Data: < -              > F0 2D E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5AAE1C230, 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 0x000001D5AAE22940, 16 bytes long.
 Data: <8-              > 38 2D E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D5AAE22440, 16 bytes long.
 Data: < -              > 10 2D E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D5AAE22620, 16 bytes long.
 Data: < ,              > E8 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5AAE226C0, 16 bytes long.
 Data: < ,              > C0 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5AAE22990, 16 bytes long.
 Data: < ,              > 98 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5AAE222B0, 16 bytes long.
 Data: <p,              > 70 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D5AAE225D0, 16 bytes long.
 Data: <@               > 40 A6 E1 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D5AAE1A640, 40 bytes long.
 Data: < %              > D0 25 E2 AA D5 01 00 00 20 AF E0 AA D5 01 00 00 
{256} normal block at 0x000001D5AAE220D0, 16 bytes long.
 Data: <P,              > 50 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D5AAE22530, 16 bytes long.
 Data: <(,              > 28 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D5AAE1C110, 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 0x000001D5AAE21E00, 16 bytes long.
 Data: < ,              > 00 2C E2 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D5AAE22C00, 992 bytes long.
 Data: <                > 00 1E E2 AA D5 01 00 00 10 C1 E1 AA D5 01 00 00 
{88} normal block at 0x000001D5AAE1B990, 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 0x000001D5AAE15840, 16 bytes long.
 Data: <                > F0 A4 E1 AA D5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D5AAE1A4F0, 40 bytes long.
 Data: <@X              > 40 58 E1 AA D5 01 00 00 90 B9 E1 AA D5 01 00 00 
{65} normal block at 0x000001D5AAE16150, 16 bytes long.
 Data: <                > 80 EA 8C D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D5AAE16100, 16 bytes long.
 Data: <@               > 40 E9 8C D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D5AAE15E30, 16 bytes long.
 Data: < W              > F8 57 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5AAE15480, 16 bytes long.
 Data: < W              > D8 57 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5AAE15BB0, 16 bytes long.
 Data: <P               > 50 04 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D5AAE157F0, 16 bytes long.
 Data: <0               > 30 04 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D5AAE15C00, 16 bytes long.
 Data: <                > E0 02 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D5AAE157A0, 16 bytes long.
 Data: <                > 10 04 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5AAE15570, 16 bytes long.
 Data: <p               > 70 04 89 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5AAE16060, 16 bytes long.
 Data: <                > 18 C0 87 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>