Task 38638173

Name	p38_3_A04_A29_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND6741_0
Workunit	31586017
Created	30 Apr 2026, 2:09:43 UTC
Sent	30 Apr 2026, 2:09:49 UTC
Report deadline	5 May 2026, 2:09:49 UTC
Received	3 May 2026, 4:57:29 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652041
Run time	11 hours 9 min 19 sec
CPU time	11 hours 9 min 19 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	43,951.24 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	690.88 MB
Peak swap size	9.96 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:22:15 (25952): wrapper (7.9.26016): starting
21:22:15 (25952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
21:22:16 (25952): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:22:16 (25952): 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 'T:\BOINCData\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 'T:\BOINCData\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) : {3835117} normal block at 0x00000274909F5AE0, 8 bytes long.
 Data: <    t   > 00 00 9B 90 74 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x0000027492655C10, 1080 bytes long.
 Data: < /      $       > E4 2F 00 00 CD CD CD CD 24 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000274909FF4E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:02:17 (10428): wrapper (7.9.26016): starting
00:02:17 (10428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file T:\BOINCData\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x00000257301E0750, 8 bytes long.
 Data: <   1W   > 00 00 C1 31 57 02 00 00 
..\lib\diagnostics_win.cpp(417) : {295} normal block at 0x00000257301E2C20, 1080 bytes long.
 Data: < Y      L       > B0 59 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
15:41:03 (11600): wrapper (7.9.26016): starting
15:41:03 (11600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file T:\BOINCData\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:50:21 (11600): C:/Windows/system32/cmd.exe exited; CPU time 33140.250000
00:50:21 (11600): 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: 335492646 bytes.
Dumping objects ->
{1886} normal block at 0x000001EB44370D40, 48 bytes long.
 Data: <PATH=T:\BOINCDat> 50 41 54 48 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{1875} normal block at 0x000001EB44371CA0, 32 bytes long.
 Data: <HOME=T:\BOINCDat> 48 4F 4D 45 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{1864} normal block at 0x000001EB44371FA0, 32 bytes long.
 Data: <TMP=T:\BOINCData> 54 4D 50 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 61 
{1853} normal block at 0x000001EB44371E20, 32 bytes long.
 Data: <TEMP=T:\BOINCDat> 54 45 4D 50 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{1842} normal block at 0x000001EB44372120, 32 bytes long.
 Data: <TMPDIR=T:\BOINCD> 54 4D 50 44 49 52 3D 54 3A 5C 42 4F 49 4E 43 44 
{1811} normal block at 0x000001EB443709C0, 48 bytes long.
 Data: <PATH=T:\BOINCDat> 50 41 54 48 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{1800} normal block at 0x000001EB4435CDF0, 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) : {1797} normal block at 0x000001EB44376FB0, 8 bytes long.
 Data: <  ,D    > 00 00 2C 44 EB 01 00 00 
{1024} normal block at 0x000001EB4435E5D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{296} normal block at 0x000001EB443778C0, 8 bytes long.
 Data: <0f7D    > 30 66 37 44 EB 01 00 00 
{287} normal block at 0x000001EB443607D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001EB44377870, 16 bytes long.
 Data: <x 7D            > 78 7F 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB44377820, 16 bytes long.
 Data: <P 7D            > 50 7F 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB44371DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001EB443777D0, 16 bytes long.
 Data: <( 7D            > 28 7F 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB44377780, 16 bytes long.
 Data: <  7D            > 00 7F 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB44377730, 16 bytes long.
 Data: < ~7D            > D8 7E 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB443776E0, 16 bytes long.
 Data: < ~7D            > B0 7E 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB44370B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001EB44376CE0, 16 bytes long.
 Data: <  6D            > E8 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB443720C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001EB44376F60, 16 bytes long.
 Data: <  6D            > C0 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB44377230, 16 bytes long.
 Data: <  6D            > 98 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB443773C0, 16 bytes long.
 Data: <p 6D            > 70 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB44377280, 16 bytes long.
 Data: <H 6D            > 48 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB44376E20, 16 bytes long.
 Data: <  6D            > 20 0F 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB44377690, 16 bytes long.
 Data: <  6D            > F8 0E 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB44372420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001EB44376C90, 16 bytes long.
 Data: <  6D            > D0 0E 36 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB44360ED0, 320 bytes long.
 Data: < l7D     $7D    > 90 6C 37 44 EB 01 00 00 20 24 37 44 EB 01 00 00 
{266} normal block at 0x000001EB44377370, 16 bytes long.
 Data: < ~7D            > 90 7E 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB443771E0, 16 bytes long.
 Data: <h~7D            > 68 7E 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB443724E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001EB44377640, 16 bytes long.
 Data: <@~7D            > 40 7E 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB44372480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001EB443775F0, 16 bytes long.
 Data: < }7D            > 88 7D 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB443775A0, 16 bytes long.
 Data: <`}7D            > 60 7D 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB44377190, 16 bytes long.
 Data: <8}7D            > 38 7D 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB44377BE0, 16 bytes long.
 Data: < }7D            > 10 7D 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB44376EC0, 16 bytes long.
 Data: < |7D            > E8 7C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EB44377AF0, 16 bytes long.
 Data: < |7D            > C0 7C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EB44377550, 16 bytes long.
 Data: <  7D            > E0 0F 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EB44370FE0, 40 bytes long.
 Data: <Pu7D      7D    > 50 75 37 44 EB 01 00 00 C0 09 37 44 EB 01 00 00 
{252} normal block at 0x000001EB443770A0, 16 bytes long.
 Data: < |7D            > A0 7C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001EB44377050, 16 bytes long.
 Data: <x|7D            > 78 7C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001EB44372360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001EB443774B0, 16 bytes long.
 Data: <P|7D            > 50 7C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001EB44377C50, 992 bytes long.
 Data: < t7D    `#7D    > B0 74 37 44 EB 01 00 00 60 23 37 44 EB 01 00 00 
{84} normal block at 0x000001EB44372AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001EB4436C440, 16 bytes long.
 Data: <  7D            > D0 0C 37 44 EB 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001EB44370CD0, 40 bytes long.
 Data: <@ 6D     *7D    > 40 C4 36 44 EB 01 00 00 E0 2A 37 44 EB 01 00 00 
{61} normal block at 0x000001EB4436C260, 16 bytes long.
 Data: <                > 80 EA 0A AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB4436C210, 16 bytes long.
 Data: <@               > 40 E9 0A AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB4436C940, 16 bytes long.
 Data: < W              > F8 57 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EB4436BF40, 16 bytes long.
 Data: < W              > D8 57 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EB4436CB20, 16 bytes long.
 Data: <P               > 50 04 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EB4436C5D0, 16 bytes long.
 Data: <0               > 30 04 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EB4436CB70, 16 bytes long.
 Data: <                > E0 02 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EB4436C3F0, 16 bytes long.
 Data: <                > 10 04 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001EB4436C170, 16 bytes long.
 Data: <p               > 70 04 07 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001EB4436C530, 16 bytes long.
 Data: <                > 18 C0 05 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>