Task 38618319
| Name | JNK1_A08_A11_r0_1-QUICO_ATM_OpenFF_JNK1-5-6-RND2756_0 |
| Workunit | 31569834 |
| Created | 18 Apr 2026, 11:52:39 UTC |
| Sent | 18 Apr 2026, 11:52:44 UTC |
| Report deadline | 23 Apr 2026, 11:52:44 UTC |
| Received | 20 Apr 2026, 19:08:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 9 hours 58 min 55 sec |
| CPU time | 9 hours 58 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 653.07 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:16:29 (8840): wrapper (7.9.26016): starting
22:16:29 (8840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A11_0.pdb
QB_A08_A11_0.xml
QB_A08_A11.inpcrd
QB_A08_A11_input.yaml
QB_A08_A11.pdb
QB_A08_A11.prmtop
QB_A08_A11_sys.xml
run.bat
run.sh
22:16:30 (8840): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:16:30 (8840): 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\13\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\13\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) : {3835095} normal block at 0x0000016E9D6055F0, 8 bytes long.
Data: < ^ n > 00 00 5E 9D 6E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000016E9F2201F0, 1080 bytes long.
Data: <| > 7C 05 00 00 CD CD CD CD F8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000016E9D60F830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:18:56 (14300): wrapper (7.9.26016): starting
00:18:56 (14300): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1448} normal block at 0x000001FA110E0E20, 8 bytes long.
Data: < > 00 00 A4 12 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001FA110E0220, 1080 bytes long.
Data: < L > 10 1A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
06:17:37 (3828): wrapper (7.9.26016): starting
06:17:37 (3828): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1448} normal block at 0x000001F296561040, 8 bytes long.
Data: < > 00 00 E5 97 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F296560210, 1080 bytes long.
Data: <hM H > 68 4D 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
11:43:31 (20600): wrapper (7.9.26016): starting
11:43:31 (20600): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:07:19 (20600): C:/Windows/system32/cmd.exe exited; CPU time 12240.531250
15:07:19 (20600): 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: 182874143 bytes.
Dumping objects ->
{1536} normal block at 0x0000026CC66BAFB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x0000026CC66BAF40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x0000026CC66BB330, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1503} normal block at 0x0000026CC66BB2C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x0000026CC66BB090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1461} normal block at 0x0000026CC66A66D0, 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) : {1448} normal block at 0x0000026CC66C2090, 8 bytes long.
Data: < i l > 00 00 69 C6 6C 02 00 00
{298} normal block at 0x0000026CC66C1FA0, 8 bytes long.
Data: <@>l l > 40 3E 6C C6 6C 02 00 00
{289} normal block at 0x0000026CC66AD6B0, 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 0x0000026CC66C2040, 16 bytes long.
Data: <H=l l > 48 3D 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026CC66C1D20, 16 bytes long.
Data: < =l l > 20 3D 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026CC66BC980, 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 0x0000026CC66C1C80, 16 bytes long.
Data: < <l l > F8 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026CC66C1FF0, 16 bytes long.
Data: < <l l > D0 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026CC66C1F00, 16 bytes long.
Data: < <l l > A8 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026CC66C1AA0, 16 bytes long.
Data: < <l l > 80 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026CC66BB250, 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 0x0000026CC66C26D0, 16 bytes long.
Data: < l l > E8 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026CC66BC7A0, 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 0x0000026CC66C1AF0, 16 bytes long.
Data: < l l > C0 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026CC66C1DC0, 16 bytes long.
Data: < l l > 98 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026CC66C21D0, 16 bytes long.
Data: <p l l > 70 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026CC66C2360, 16 bytes long.
Data: <H l l > 48 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026CC66C2180, 16 bytes long.
Data: < l l > 20 18 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026CC66C1E60, 16 bytes long.
Data: < l l > F8 17 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026CC66BC920, 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 0x0000026CC66C1D70, 16 bytes long.
Data: < l l > D0 17 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026CC66C17D0, 320 bytes long.
Data: <p l l k l > 70 1D 6C C6 6C 02 00 00 20 C9 6B C6 6C 02 00 00
{268} normal block at 0x0000026CC66C1C30, 16 bytes long.
Data: <`<l l > 60 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026CC66C1A50, 16 bytes long.
Data: <8<l l > 38 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026CC66BC500, 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 0x0000026CC66C1E10, 16 bytes long.
Data: < <l l > 10 3C 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026CC66BC680, 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 0x0000026CC66C24A0, 16 bytes long.
Data: <X;l l > 58 3B 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026CC66C1F50, 16 bytes long.
Data: <0;l l > 30 3B 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026CC66C1CD0, 16 bytes long.
Data: < ;l l > 08 3B 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026CC66C1EB0, 16 bytes long.
Data: < :l l > E0 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026CC66C1B90, 16 bytes long.
Data: < :l l > B8 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026CC66C1B40, 16 bytes long.
Data: < :l l > 90 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026CC66C2270, 16 bytes long.
Data: < k l > D0 AE 6B C6 6C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026CC66BAED0, 40 bytes long.
Data: <p"l l fj l > 70 22 6C C6 6C 02 00 00 D0 66 6A C6 6C 02 00 00
{254} normal block at 0x0000026CC66C2130, 16 bytes long.
Data: <p:l l > 70 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000026CC66C1BE0, 16 bytes long.
Data: <H:l l > 48 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000026CC66BD100, 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 0x0000026CC66C2310, 16 bytes long.
Data: < :l l > 20 3A 6C C6 6C 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000026CC66C3A20, 992 bytes long.
Data: < #l l k l > 10 23 6C C6 6C 02 00 00 00 D1 6B C6 6C 02 00 00
{86} normal block at 0x0000026CC66BCB60, 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 0x0000026CC66B6CE0, 16 bytes long.
Data: < k l > 00 B1 6B C6 6C 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000026CC66BB100, 40 bytes long.
Data: < lk l ` k l > E0 6C 6B C6 6C 02 00 00 60 CB 6B C6 6C 02 00 00
{63} normal block at 0x0000026CC66B6510, 16 bytes long.
Data: < ~ > 80 EA 0F 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026CC66B64C0, 16 bytes long.
Data: <@ ~ > 40 E9 0F 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026CC66B68D0, 16 bytes long.
Data: < W ~ > F8 57 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026CC66B6B50, 16 bytes long.
Data: < W ~ > D8 57 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026CC66B6A10, 16 bytes long.
Data: <P ~ > 50 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000026CC66B62E0, 16 bytes long.
Data: <0 ~ > 30 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000026CC66B6F10, 16 bytes long.
Data: < ~ > E0 02 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000026CC66B6A60, 16 bytes long.
Data: < ~ > 10 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000026CC66B6B00, 16 bytes long.
Data: <p ~ > 70 04 0C 7E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000026CC66B6BF0, 16 bytes long.
Data: < ~ > 18 C0 0A 7E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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