Task 38582001
| Name | PFKFB3_A12_A18_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5121_0 |
| Workunit | 31546376 |
| Created | 12 Dec 2025, 18:57:31 UTC |
| Sent | 12 Dec 2025, 18:57:32 UTC |
| Report deadline | 17 Dec 2025, 18:57:32 UTC |
| Received | 13 Dec 2025, 9:15:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597196 |
| Run time | 7 hours 33 min 52 sec |
| CPU time | 7 hours 16 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,202.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 769.41 MB |
| Peak swap size | 8.52 GB |
| Peak disk usage | 5.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:08:24 (7136): wrapper (7.9.26016): starting
12:08:24 (7136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
12:08:26 (7136): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:26 (7136): 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) : {3835197} normal block at 0x000002290428B8F0, 8 bytes long.
Data: < ) > 00 00 1E 04 29 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000229042B4170, 1080 bytes long.
Data: < q h > B8 71 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022904260750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:42:52 (32508): wrapper (7.9.26016): starting
12:42:52 (32508): 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) : {3849880} normal block at 0x00000138BD27C790, 8 bytes long.
Data: < # 8 > 00 00 23 BD 38 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000138BF2697D0, 1080 bytes long.
Data: < > 1C 95 00 00 CD CD CD CD C8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000138BD250750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:20:38 (47636): wrapper (7.9.26016): starting
13:20:38 (47636): 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) : {3849880} normal block at 0x0000018E2659DEA0, 8 bytes long.
Data: < ( > 00 00 06 28 8E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000018E285289A0, 1080 bytes long.
Data: < x > BC 78 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018E26570750, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:05:26 (23304): wrapper (7.9.26016): starting
15:05:26 (23304): 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) : {3849880} normal block at 0x0000020CA28EA450, 8 bytes long.
Data: < B > 00 00 42 A4 0C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000020CA29AC210, 1080 bytes long.
Data: <$ > 24 9B 00 00 CD CD CD CD A8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020CA28C0890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:09:59 (44016): wrapper (7.9.26016): starting
17:09:59 (44016): 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) : {3849880} normal block at 0x000002DE6A60A9A0, 8 bytes long.
Data: < j > 00 00 AB 6A DE 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000002DE6C4BC240, 1080 bytes long.
Data: <4 l > 34 BC 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002DE6A5DFFD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:08:13 (44444): wrapper (7.9.26016): starting
18:08:13 (44444): 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) : {3849880} normal block at 0x0000026F84F0D8A0, 8 bytes long.
Data: < > o > 00 00 3E 85 6F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000026F86ECD610, 1080 bytes long.
Data: <xG l > 78 47 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026F84EDFE90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:21:34 (33300): wrapper (7.9.26016): starting
19:21:34 (33300): 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) : {3849880} normal block at 0x000002BC17EFBD00, 8 bytes long.
Data: < + > 00 00 2B 18 BC 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000002BC19E36F30, 1080 bytes long.
Data: <`2 > 60 32 00 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BC17ECFFD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:40:43 (46236): wrapper (7.9.26016): starting
21:40:43 (46236): 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) : {3849880} normal block at 0x000002143632B580, 8 bytes long.
Data: < )6 > 00 00 29 36 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000214380000B0, 1080 bytes long.
Data: <D d > 44 A7 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021436300250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:36:29 (31684): wrapper (7.9.26016): starting
23:36:29 (31684): 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) : {3849880} normal block at 0x000002068302CBE0, 8 bytes long.
Data: < > 00 00 9C 84 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000020684EF08B0, 1080 bytes long.
Data: < t > F0 74 00 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020683000390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:39:10 (42456): wrapper (7.9.26016): starting
01:39:10 (42456): 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
02:14:47 (42456): C:/Windows/system32/cmd.exe exited; CPU time 1986.500000
02:14:47 (42456): 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: 44756168 bytes.
Dumping objects ->
{3849968} normal block at 0x000002547674A750, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849957} normal block at 0x000002547674B0F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849946} normal block at 0x000002547674AE50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849935} normal block at 0x000002547674A9F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849924} normal block at 0x000002547674A440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849893} normal block at 0x0000025478558080, 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) : {3849880} normal block at 0x000002547674BBC0, 8 bytes long.
Data: < ÁvT > 00 00 C1 76 54 02 00 00
{3848644} normal block at 0x000002547674B8A0, 8 bytes long.
Data: <° @xT > B0 00 40 78 54 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002547671FAD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025476727790, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002547674C020, 16 bytes long.
Data: <¸ŠsvT > B8 8A 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002547674BFD0, 16 bytes long.
Data: < ŠsvT > 90 8A 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002547674CCB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002547674BEE0, 16 bytes long.
Data: <hŠsvT > 68 8A 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002547674BB70, 16 bytes long.
Data: <@ŠsvT > 40 8A 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002547674BB20, 16 bytes long.
Data: < ŠsvT > 18 8A 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002547674BF80, 16 bytes long.
Data: <ð‰svT > F0 89 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025476735A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002547674BAD0, 16 bytes long.
Data: <¸\tvT > B8 5C 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002547674CB30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002547674B7B0, 16 bytes long.
Data: < \tvT > 90 5C 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002547674B490, 16 bytes long.
Data: <h\tvT > 68 5C 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002547674BD50, 16 bytes long.
Data: <@\tvT > 40 5C 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002547674BDF0, 16 bytes long.
Data: < \tvT > 18 5C 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002547674C1B0, 16 bytes long.
Data: <ð[tvT > F0 5B 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002547674B530, 16 bytes long.
Data: <È[tvT > C8 5B 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002547674D190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002547674BDA0, 16 bytes long.
Data: < [tvT > A0 5B 74 76 54 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025476745BA0, 320 bytes long.
Data: < ½tvT ÑtvT > A0 BD 74 76 54 02 00 00 90 D1 74 76 54 02 00 00
{276} normal block at 0x000002547674BE40, 16 bytes long.
Data: <ЉsvT > D0 89 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002547674B9E0, 16 bytes long.
Data: <¨‰svT > A8 89 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002547674CAD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002547674C250, 16 bytes long.
Data: < ‰svT > 80 89 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002547674C590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002547674B990, 16 bytes long.
Data: <È svT > C8 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002547674B940, 16 bytes long.
Data: <  svT > A0 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002547674BD00, 16 bytes long.
Data: <x svT > 78 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002547674B8F0, 16 bytes long.
Data: <P svT > 50 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002547674B850, 16 bytes long.
Data: <( svT > 28 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002547674B760, 16 bytes long.
Data: < svT > 00 88 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002547674BA80, 16 bytes long.
Data: < XsvT > A0 58 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000254767358A0, 40 bytes long.
Data: < ºtvT UxT > 80 BA 74 76 54 02 00 00 80 80 55 78 54 02 00 00
{262} normal block at 0x000002547674B710, 16 bytes long.
Data: <à‡svT > E0 87 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002547674B6C0, 16 bytes long.
Data: <¸‡svT > B8 87 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002547674CA70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002547674BA30, 16 bytes long.
Data: < ‡svT > 90 87 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025476738790, 992 bytes long.
Data: <0ºtvT pÊtvT > 30 BA 74 76 54 02 00 00 70 CA 74 76 54 02 00 00
{94} normal block at 0x0000025476732620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000025476748B30, 16 bytes long.
Data: <@[svT > 40 5B 73 76 54 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000025476735B40, 40 bytes long.
Data: <0‹tvT &svT > 30 8B 74 76 54 02 00 00 20 26 73 76 54 02 00 00
{71} normal block at 0x0000025476748A90, 16 bytes long.
Data: < êIÛ÷ > 80 EA 49 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025476748810, 16 bytes long.
Data: <@éIÛ÷ > 40 E9 49 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000254767487C0, 16 bytes long.
Data: <øWFÛ÷ > F8 57 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025476749080, 16 bytes long.
Data: <ØWFÛ÷ > D8 57 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025476748770, 16 bytes long.
Data: <P FÛ÷ > 50 04 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025476749030, 16 bytes long.
Data: <0 FÛ÷ > 30 04 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000254767490D0, 16 bytes long.
Data: <à FÛ÷ > E0 02 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000254767488B0, 16 bytes long.
Data: < FÛ÷ > 10 04 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025476748EA0, 16 bytes long.
Data: <p FÛ÷ > 70 04 46 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025476748DB0, 16 bytes long.
Data: < ÀDÛ÷ > 18 C0 44 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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