Task 38584786

Name	PFKFB3_A39_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5145_0
Workunit	31548299
Created	18 Dec 2025, 0:40:50 UTC
Sent	18 Dec 2025, 0:40:54 UTC
Report deadline	23 Dec 2025, 0:40:54 UTC
Received	18 Dec 2025, 17:10:31 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646944
Run time	11 hours 41 min 42 sec
CPU time	11 hours 41 min 42 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	9,335.26 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	757.09 MB
Peak swap size	3.18 GB
Peak disk usage	3.69 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:50:56 (2988): wrapper (7.9.26016): starting
20:50:56 (2988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
20:50:58 (2988): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:58 (2988): 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) : {3835096} normal block at 0x000001BC6344DC10, 8 bytes long.
 Data: <  Ac    > 00 00 41 63 BC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001BC651A26B0, 1080 bytes long.
 Data: < %              > C4 25 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BC63441530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:45:23 (17592): wrapper (7.9.26016): starting
06:45:23 (17592): 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) : {1449} normal block at 0x00000212FB624FE0, 8 bytes long.
 Data: <        > 00 00 B8 FB 12 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000212FB625AB0, 1080 bytes long.
 Data: <        t       > 90 06 00 00 CD CD CD CD 74 00 00 00 00 00 00 00 
Object dump complete.
06:57:06 (13880): wrapper (7.9.26016): starting
06:57:06 (13880): 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) : {1449} normal block at 0x0000017F134658C0, 8 bytes long.
 Data: <  >     > 00 00 3E 13 7F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000017F13465D50, 1080 bytes long.
 Data: < ?              > D4 3F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:18:15 (17124): wrapper (7.9.26016): starting
07:18:15 (17124): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1449} normal block at 0x000001F2A32856E0, 8 bytes long.
 Data: <  l     > 00 00 6C A3 F2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F2A3285D50, 1080 bytes long.
 Data: < P              > 20 50 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:31:53 (33080): wrapper (7.9.26016): starting
07:31:53 (33080): 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) : {1449} normal block at 0x000002A6021A5320, 8 bytes long.
 Data: <        > 00 00 16 02 A6 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000002A6021A5D50, 1080 bytes long.
 Data: <@_              > 40 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:57:05 (32632): wrapper (7.9.26016): starting
07:57:05 (32632): 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) : {1449} normal block at 0x00000213603E4EF0, 8 bytes long.
 Data: <  p`    > 00 00 70 60 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000213603E5AB0, 1080 bytes long.
 Data: <                > 90 86 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:22:45 (4452): wrapper (7.9.26016): starting
08:22:45 (4452): 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) : {1449} normal block at 0x0000024C1EE455E0, 8 bytes long.
 Data: <    L   > 00 00 DF 1E 4C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000024C1EE45F60, 1080 bytes long.
 Data: < V              > A8 56 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
10:41:11 (23356): wrapper (7.9.26016): starting
10:41:11 (23356): 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) : {1449} normal block at 0x000001941E8D4C40, 8 bytes long.
 Data: <        > 00 00 D3 1E 94 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001941E8D5D50, 1080 bytes long.
 Data: <                > E0 85 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:55:25 (20364): wrapper (7.9.26016): starting
10:55:25 (20364): 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) : {1449} normal block at 0x000001D1A3775640, 8 bytes long.
 Data: <        > 00 00 B3 A3 D1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001D1A3775D50, 1080 bytes long.
 Data: <@z              > 40 7A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
11:00:37 (22712): wrapper (7.9.26016): starting
11:00:37 (22712): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:02:54 (22712): C:/Windows/system32/cmd.exe exited; CPU time 3467.078125
12:02:54 (22712): 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: 71998732 bytes.
Dumping objects ->
{1537} normal block at 0x00000204E8E64DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1526} normal block at 0x00000204E8E64F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x00000204E8E653A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1504} normal block at 0x00000204E8E65020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1493} normal block at 0x00000204E8E64ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1462} normal block at 0x00000204E8E61450, 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) : {1449} normal block at 0x00000204E8E65B80, 8 bytes long.
 Data: <        > 00 00 E1 E8 04 02 00 00 
{298} normal block at 0x00000204E8E65EF0, 8 bytes long.
 Data: < k      > 20 6B E6 E8 04 02 00 00 
{289} normal block at 0x00000204E8E521E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000204E8E658B0, 16 bytes long.
 Data: <(j              > 28 6A E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204E8E65B30, 16 bytes long.
 Data: < j              > 00 6A E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000204E8E60440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000204E8E66490, 16 bytes long.
 Data: < i              > D8 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000204E8E65E50, 16 bytes long.
 Data: < i              > B0 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204E8E656D0, 16 bytes long.
 Data: < i              > 88 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204E8E66350, 16 bytes long.
 Data: <`i              > 60 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204E8E64E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000204E8E65770, 16 bytes long.
 Data: <                > 88 12 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204E8E60020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000204E8E660D0, 16 bytes long.
 Data: <`               > 60 12 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000204E8E66440, 16 bytes long.
 Data: <8               > 38 12 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204E8E662B0, 16 bytes long.
 Data: <                > 10 12 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000204E8E65C20, 16 bytes long.
 Data: <                > E8 11 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204E8E66080, 16 bytes long.
 Data: <                > C0 11 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204E8E65720, 16 bytes long.
 Data: <                > 98 11 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204E8E60BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000204E8E65E00, 16 bytes long.
 Data: <p               > 70 11 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204E8E61170, 320 bytes long.
 Data: < ^              > 00 5E E6 E8 04 02 00 00 C0 0B E6 E8 04 02 00 00 
{268} normal block at 0x00000204E8E65860, 16 bytes long.
 Data: <@i              > 40 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204E8E66210, 16 bytes long.
 Data: < i              > 18 69 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204E8E608C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000204E8E657C0, 16 bytes long.
 Data: < h              > F0 68 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204E8E60980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000204E8E66300, 16 bytes long.
 Data: <8h              > 38 68 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204E8E65C70, 16 bytes long.
 Data: < h              > 10 68 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000204E8E65810, 16 bytes long.
 Data: < g              > E8 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204E8E65CC0, 16 bytes long.
 Data: < g              > C0 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204E8E65D60, 16 bytes long.
 Data: < g              > 98 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000204E8E66260, 16 bytes long.
 Data: <pg              > 70 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000204E8E661C0, 16 bytes long.
 Data: <0S              > 30 53 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000204E8E65330, 40 bytes long.
 Data: < a      P       > C0 61 E6 E8 04 02 00 00 50 14 E6 E8 04 02 00 00 
{254} normal block at 0x00000204E8E664E0, 16 bytes long.
 Data: <Pg              > 50 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000204E8E65680, 16 bytes long.
 Data: <(g              > 28 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000204E8E60860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000204E8E66030, 16 bytes long.
 Data: < g              > 00 67 E6 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000204E8E66700, 992 bytes long.
 Data: <0`      `       > 30 60 E6 E8 04 02 00 00 60 08 E6 E8 04 02 00 00 
{86} normal block at 0x00000204E8E5FEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000204E8E5DDF0, 16 bytes long.
 Data: <                > 00 F2 E4 E8 04 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000204E8E4F200, 40 bytes long.
 Data: <                > F0 DD E5 E8 04 02 00 00 A0 FE E5 E8 04 02 00 00 
{63} normal block at 0x00000204E8E5E3E0, 16 bytes long.
 Data: <                > 80 EA FE 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204E8E5DF80, 16 bytes long.
 Data: <@               > 40 E9 FE 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204E8E5E1B0, 16 bytes long.
 Data: < W              > F8 57 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204E8E5E930, 16 bytes long.
 Data: < W              > D8 57 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000204E8E5E2F0, 16 bytes long.
 Data: <P               > 50 04 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000204E8E5E070, 16 bytes long.
 Data: <0               > 30 04 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000204E8E5E160, 16 bytes long.
 Data: <                > E0 02 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000204E8E5DF30, 16 bytes long.
 Data: <                > 10 04 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000204E8E5E2A0, 16 bytes long.
 Data: <p               > 70 04 FB 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000204E8E5E250, 16 bytes long.
 Data: <                > 18 C0 F9 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>