Task 38640378
| Name | JNK1_RE_A08_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-5-6-RND9468_0 |
| Workunit | 31587753 |
| Created | 1 May 2026, 12:57:10 UTC |
| Sent | 1 May 2026, 12:57:10 UTC |
| Report deadline | 6 May 2026, 12:57:10 UTC |
| Received | 1 May 2026, 21:33:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 3 hours 9 min 17 sec |
| CPU time | 3 hours 9 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 694.93 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.74 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:56:45 (3740): wrapper (7.9.26016): starting
12:56:45 (3740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
12:56:46 (3740): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:46 (3740): 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\32\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\32\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) : {3835107} normal block at 0x000002B9811EC520, 8 bytes long.
Data: < > 00 00 F9 80 B9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002B9834510A0, 1080 bytes long.
Data: <h > 68 85 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B9811DFA60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:39:48 (34168): wrapper (7.9.26016): starting
13:39:48 (34168): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000026913245200, 8 bytes long.
Data: < i > 00 00 08 13 69 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026913245EB0, 1080 bytes long.
Data: < ( > 80 28 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
13:49:15 (26032): wrapper (7.9.26016): starting
13:49:15 (26032): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000132A6835840, 8 bytes long.
Data: < t 2 > 00 00 74 A6 32 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000132A6835EB0, 1080 bytes long.
Data: < y > 14 79 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
Object dump complete.
13:59:46 (26596): wrapper (7.9.26016): starting
13:59:46 (26596): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000025355D54E90, 8 bytes long.
Data: < US > 00 00 C2 55 53 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025355D55EB0, 1080 bytes long.
Data: < > EC 8A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
14:04:19 (30948): wrapper (7.9.26016): starting
14:04:19 (30948): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000022EA9025390, 8 bytes long.
Data: < . > 00 00 F0 A8 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022EA9025EB0, 1080 bytes long.
Data: < > EC 7F 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
14:16:52 (22048): wrapper (7.9.26016): starting
14:16:52 (22048): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000028593344EE0, 8 bytes long.
Data: < + > 00 00 2B 93 85 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000028593345EB0, 1080 bytes long.
Data: <x > 78 8A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
14:25:31 (27784): wrapper (7.9.26016): starting
14:25:31 (27784): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:31:07 (27784): C:/Windows/system32/cmd.exe exited; CPU time 11357.453125
17:31:07 (27784): 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: 217126749 bytes.
Dumping objects ->
{1543} normal block at 0x000002780C4341D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000002780C434320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x000002780C433F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1510} normal block at 0x000002780C434240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x000002780C434390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1468} normal block at 0x000002780C420AD0, 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) : {1455} normal block at 0x000002780C434D50, 8 bytes long.
Data: < 3 x > 00 00 33 0C 78 02 00 00
{305} normal block at 0x000002780C4350C0, 8 bytes long.
Data: < ^C x > B0 5E 43 0C 78 02 00 00
{296} normal block at 0x000002780C428080, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002780C435660, 16 bytes long.
Data: < ]C x > B8 5D 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002780C435890, 16 bytes long.
Data: < ]C x > 90 5D 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002780C430090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002780C434C10, 16 bytes long.
Data: <h]C x > 68 5D 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002780C435070, 16 bytes long.
Data: <@]C x > 40 5D 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002780C435390, 16 bytes long.
Data: < ]C x > 18 5D 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002780C435340, 16 bytes long.
Data: < \C x > F0 5C 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002780C4342B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002780C435840, 16 bytes long.
Data: <( A x > 28 EB 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002780C4302D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002780C4354D0, 16 bytes long.
Data: < A x > 00 EB 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002780C4352A0, 16 bytes long.
Data: < A x > D8 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002780C435480, 16 bytes long.
Data: < A x > B0 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002780C435250, 16 bytes long.
Data: < A x > 88 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002780C434CB0, 16 bytes long.
Data: <` A x > 60 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002780C434BC0, 16 bytes long.
Data: <8 A x > 38 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002780C430930, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002780C4357A0, 16 bytes long.
Data: < A x > 10 EA 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002780C41EA10, 320 bytes long.
Data: < WC x 0 C x > A0 57 43 0C 78 02 00 00 30 09 43 0C 78 02 00 00
{275} normal block at 0x000002780C435570, 16 bytes long.
Data: < \C x > D0 5C 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002780C434AD0, 16 bytes long.
Data: < \C x > A8 5C 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002780C430330, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002780C435020, 16 bytes long.
Data: < \C x > 80 5C 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002780C430C90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002780C4353E0, 16 bytes long.
Data: < [C x > C8 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002780C4357F0, 16 bytes long.
Data: < [C x > A0 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002780C435930, 16 bytes long.
Data: <x[C x > 78 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002780C435110, 16 bytes long.
Data: <P[C x > 50 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002780C435200, 16 bytes long.
Data: <([C x > 28 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002780C4351B0, 16 bytes long.
Data: < [C x > 00 5B 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002780C434E40, 16 bytes long.
Data: < DC x > E0 44 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002780C4344E0, 40 bytes long.
Data: <@NC x B x > 40 4E 43 0C 78 02 00 00 D0 0A 42 0C 78 02 00 00
{261} normal block at 0x000002780C435A20, 16 bytes long.
Data: < ZC x > E0 5A 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002780C4359D0, 16 bytes long.
Data: < ZC x > B8 5A 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002780C430A50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002780C434DA0, 16 bytes long.
Data: < ZC x > 90 5A 43 0C 78 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002780C435A90, 992 bytes long.
Data: < MC x P C x > A0 4D 43 0C 78 02 00 00 50 0A 43 0C 78 02 00 00
{93} normal block at 0x000002780C42FDF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002780C42C570, 16 bytes long.
Data: < A x > E0 C0 41 0C 78 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002780C41C0E0, 40 bytes long.
Data: <p B x B x > 70 C5 42 0C 78 02 00 00 F0 FD 42 0C 78 02 00 00
{70} normal block at 0x000002780C42C8E0, 16 bytes long.
Data: < ) > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002780C42C930, 16 bytes long.
Data: <@ ) > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002780C42D010, 16 bytes long.
Data: < W& > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002780C42C660, 16 bytes long.
Data: < W& > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002780C42C610, 16 bytes long.
Data: <P & > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002780C42C520, 16 bytes long.
Data: <0 & > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002780C42CD40, 16 bytes long.
Data: < & > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002780C42CDE0, 16 bytes long.
Data: < & > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002780C42D150, 16 bytes long.
Data: <p & > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002780C42D100, 16 bytes long.
Data: < $ > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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