Task 38584281
| Name | JNK1_A27_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND9296_1 |
| Workunit | 31545472 |
| Created | 17 Dec 2025, 4:33:33 UTC |
| Sent | 17 Dec 2025, 4:33:37 UTC |
| Report deadline | 22 Dec 2025, 4:33:37 UTC |
| Received | 17 Dec 2025, 18:06:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 3 hours 34 min 39 sec |
| CPU time | 3 hours 34 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,461.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.61 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:36:26 (41288): wrapper (7.9.26016): starting
23:36:26 (41288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
23:36:28 (41288): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:36:28 (41288): 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\30\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\30\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 0x000001E724C6D270, 8 bytes long.
Data: < $ > 00 00 B8 24 E7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E726E11980, 1080 bytes long.
Data: < | > 80 7C 00 00 CD CD CD CD DC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E724C5FCD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:30:07 (24720): wrapper (7.9.26016): starting
00:30:07 (24720): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000160AE5551F0, 8 bytes long.
Data: < 4 ` > 00 00 34 AE 60 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000160AE555CC0, 1080 bytes long.
Data: < > 80 99 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
01:04:54 (11184): wrapper (7.9.26016): starting
01:04:54 (11184): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000249E29A50B0, 8 bytes long.
Data: < I > 00 00 8F E2 49 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000249E29A5CC0, 1080 bytes long.
Data: <\3 > 5C 33 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
01:28:00 (2092): wrapper (7.9.26016): starting
01:28:00 (2092): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000149CE915380, 8 bytes long.
Data: < I > 00 00 88 CE 49 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000149CE915CC0, 1080 bytes long.
Data: < ' > DC 27 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
01:32:24 (19316): wrapper (7.9.26016): starting
01:32:24 (19316): 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\30\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000019B4E7F4BB0, 8 bytes long.
Data: < bN > 00 00 62 4E 9B 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019B4E7F5CC0, 1080 bytes long.
Data: <<4 > 3C 34 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
01:59:08 (34964): wrapper (7.9.26016): starting
01:59:08 (34964): 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\30\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
05:32:48 (34964): C:/Windows/system32/cmd.exe exited; CPU time 12879.156250
05:32:48 (34964): 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: 254747861 bytes.
Dumping objects ->
{1541} normal block at 0x00000176614D40D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x00000176614D43E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x00000176614D44C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x00000176614D4450, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x00000176614D4760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x00000176614C0AC0, 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) : {1453} normal block at 0x00000176614D50B0, 8 bytes long.
Data: < :av > 00 00 3A 61 76 01 00 00
{305} normal block at 0x00000176614D49D0, 8 bytes long.
Data: < \Mav > C0 5C 4D 61 76 01 00 00
{296} normal block at 0x00000176614C80A0, 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 0x00000176614D5560, 16 bytes long.
Data: < [Mav > C8 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000176614D5330, 16 bytes long.
Data: < [Mav > A0 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000176614D0410, 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 0x00000176614D56A0, 16 bytes long.
Data: <x[Mav > 78 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000176614D51A0, 16 bytes long.
Data: <P[Mav > 50 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000176614D52E0, 16 bytes long.
Data: <([Mav > 28 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000176614D55B0, 16 bytes long.
Data: < [Mav > 00 5B 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000176614D46F0, 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 0x00000176614D5240, 16 bytes long.
Data: < Kav > 18 EB 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000176614D09B0, 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 0x00000176614D4C00, 16 bytes long.
Data: < Kav > F0 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000176614D57E0, 16 bytes long.
Data: < Kav > C8 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000176614D4BB0, 16 bytes long.
Data: < Kav > A0 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000176614D4D40, 16 bytes long.
Data: <x Kav > 78 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000176614D5600, 16 bytes long.
Data: <P Kav > 50 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000176614D5060, 16 bytes long.
Data: <( Kav > 28 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000176614D04D0, 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 0x00000176614D5790, 16 bytes long.
Data: < Kav > 00 EA 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000176614BEA00, 320 bytes long.
Data: < WMav Mav > 90 57 4D 61 76 01 00 00 D0 04 4D 61 76 01 00 00
{275} normal block at 0x00000176614D4B60, 16 bytes long.
Data: < ZMav > E0 5A 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000176614D5740, 16 bytes long.
Data: < ZMav > B8 5A 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000176614D06B0, 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 0x00000176614D54C0, 16 bytes long.
Data: < ZMav > 90 5A 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000176614D0D70, 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 0x00000176614D4B10, 16 bytes long.
Data: < YMav > D8 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000176614D4ED0, 16 bytes long.
Data: < YMav > B0 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000176614D4930, 16 bytes long.
Data: < YMav > 88 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000176614D4A70, 16 bytes long.
Data: <`YMav > 60 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000176614D4980, 16 bytes long.
Data: <8YMav > 38 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000176614D4AC0, 16 bytes long.
Data: < YMav > 10 59 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000176614D4E30, 16 bytes long.
Data: < BMav > 90 42 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000176614D4290, 40 bytes long.
Data: <0NMav Lav > 30 4E 4D 61 76 01 00 00 C0 0A 4C 61 76 01 00 00
{261} normal block at 0x00000176614D56F0, 16 bytes long.
Data: < XMav > F0 58 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000176614D4A20, 16 bytes long.
Data: < XMav > C8 58 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000176614D0C50, 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 0x00000176614D48E0, 16 bytes long.
Data: < XMav > A0 58 4D 61 76 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000176614D58A0, 992 bytes long.
Data: < HMav P Mav > E0 48 4D 61 76 01 00 00 50 0C 4D 61 76 01 00 00
{93} normal block at 0x00000176614D0770, 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 0x00000176614CC5F0, 16 bytes long.
Data: < Kav > D0 C0 4B 61 76 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000176614BC0D0, 40 bytes long.
Data: < Lav p Mav > F0 C5 4C 61 76 01 00 00 70 07 4D 61 76 01 00 00
{70} normal block at 0x00000176614CC640, 16 bytes long.
Data: < o > 80 EA 6F 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000176614CC550, 16 bytes long.
Data: <@ o > 40 E9 6F 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000176614CCA00, 16 bytes long.
Data: < Wl > F8 57 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000176614CC960, 16 bytes long.
Data: < Wl > D8 57 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000176614CC9B0, 16 bytes long.
Data: <P l > 50 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000176614CC8C0, 16 bytes long.
Data: <0 l > 30 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000176614CC780, 16 bytes long.
Data: < l > E0 02 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000176614CC4B0, 16 bytes long.
Data: < l > 10 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000176614CC7D0, 16 bytes long.
Data: <p l > 70 04 6C 9D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000176614CC5A0, 16 bytes long.
Data: < j > 18 C0 6A 9D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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