Task 38623381
| Name | p38_2_A17_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND2953_0 |
| Workunit | 31574004 |
| Created | 21 Apr 2026, 11:31:39 UTC |
| Sent | 21 Apr 2026, 11:31:42 UTC |
| Report deadline | 26 Apr 2026, 11:31:42 UTC |
| Received | 22 Apr 2026, 4:29:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 7 hours 2 min 34 sec |
| CPU time | 7 hours 2 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.66 MB |
| Peak swap size | 10.22 GB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:26:49 (36736): wrapper (7.9.26016): starting
21:26:49 (36736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
21:26:50 (36736): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:26:50 (36736): 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\5\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\5\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) : {3835635} normal block at 0x0000020D9779DE40, 8 bytes long.
Data: < > 00 00 DC 97 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x0000020D9778D910, 1080 bytes long.
Data: <Hx > 48 78 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000020D977914E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:39:46 (38352): wrapper (7.9.26016): starting
21:39:46 (38352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001C07486D990, 8 bytes long.
Data: < t > 00 00 D5 74 C0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001C07485D910, 1080 bytes long.
Data: < > D0 9D 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C074861760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:20:45 (35552): wrapper (7.9.26016): starting
22:20:45 (35552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001F41AD1D950, 8 bytes long.
Data: < w > 00 00 77 1C F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001F41AD0D910, 1080 bytes long.
Data: <8 @ > 38 98 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001F41AD11A10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:35:47 (40828): wrapper (7.9.26016): starting
22:35:47 (40828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
05:28:39 (40828): C:/Windows/system32/cmd.exe exited; CPU time 25354.921875
05:28:39 (40828): 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: 471257036 bytes.
Dumping objects ->
{3850406} normal block at 0x0000015A842D5320, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850395} normal block at 0x0000015A842D4EC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850384} normal block at 0x0000015A842D4FA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850373} normal block at 0x0000015A842D5860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850362} normal block at 0x0000015A842D5BE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850331} normal block at 0x0000015A842DDC80, 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) : {3850318} normal block at 0x0000015A8225DA20, 8 bytes long.
Data: < u Z > 00 00 75 82 5A 01 00 00
{3848764} normal block at 0x0000015A8225D7F0, 8 bytes long.
Data: < {; Z > 20 7B 3B 84 5A 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000015A82250C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000015A822522E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000015A82265C20, 16 bytes long.
Data: < j& Z > C8 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000015A822664E0, 16 bytes long.
Data: < j& Z > A0 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000015A8225FE90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000015A82265860, 16 bytes long.
Data: <xj& Z > 78 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000015A822661C0, 16 bytes long.
Data: <Pj& Z > 50 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000015A82266170, 16 bytes long.
Data: <(j& Z > 28 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000015A82265E50, 16 bytes long.
Data: < j& Z > 00 6A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000015A82264000, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000015A82266440, 16 bytes long.
Data: < % Z > B8 09 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000015A8225FC50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000015A82266120, 16 bytes long.
Data: < % Z > 90 09 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015A82265810, 16 bytes long.
Data: <h % Z > 68 09 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000015A82265B80, 16 bytes long.
Data: <@ % Z > 40 09 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000015A82265C70, 16 bytes long.
Data: < % Z > 18 09 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000015A82265AE0, 16 bytes long.
Data: < % Z > F0 08 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000015A822657C0, 16 bytes long.
Data: < % Z > C8 08 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015A8225F830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000015A822662B0, 16 bytes long.
Data: < % Z > A0 08 25 82 5A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015A822508A0, 320 bytes long.
Data: < b& Z 0 % Z > B0 62 26 82 5A 01 00 00 30 F8 25 82 5A 01 00 00
{282} normal block at 0x0000015A822660D0, 16 bytes long.
Data: < i& Z > E0 69 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015A82265F90, 16 bytes long.
Data: < i& Z > B8 69 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015A8225FE30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000015A822663F0, 16 bytes long.
Data: < i& Z > 90 69 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015A8225FDD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000015A82266080, 16 bytes long.
Data: < h& Z > D8 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015A82265A40, 16 bytes long.
Data: < h& Z > B0 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015A82266530, 16 bytes long.
Data: < h& Z > 88 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015A822659F0, 16 bytes long.
Data: <`h& Z > 60 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000015A82265720, 16 bytes long.
Data: <8h& Z > 38 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000015A82265B30, 16 bytes long.
Data: < h& Z > 10 68 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015A822656D0, 16 bytes long.
Data: < ;& Z > A0 3B 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015A82263BA0, 40 bytes long.
Data: < V& Z - Z > D0 56 26 82 5A 01 00 00 80 DC 2D 84 5A 01 00 00
{268} normal block at 0x0000015A82265FE0, 16 bytes long.
Data: < g& Z > F0 67 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000015A82266030, 16 bytes long.
Data: < g& Z > C8 67 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015A8225F890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000015A82266300, 16 bytes long.
Data: < g& Z > A0 67 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015A822667A0, 992 bytes long.
Data: < c& Z % Z > 00 63 26 82 5A 01 00 00 90 F8 25 82 5A 01 00 00
{100} normal block at 0x0000015A8225FB30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000015A8225D6B0, 16 bytes long.
Data: < :& Z > C0 3A 26 82 5A 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000015A82263AC0, 40 bytes long.
Data: < % Z 0 % Z > B0 D6 25 82 5A 01 00 00 30 FB 25 82 5A 01 00 00
{75} normal block at 0x0000015A8225DF70, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000015A8225D610, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000015A8225DB10, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000015A8225DFC0, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000015A8225D390, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000015A8225DAC0, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015A8225D4D0, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015A8225D570, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000015A8225D7A0, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015A8225D700, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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