Task 38642845
| Name | cdk8_A24_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND1597_0 |
| Workunit | 31589484 |
| Created | 7 May 2026, 4:15:37 UTC |
| Sent | 7 May 2026, 4:15:47 UTC |
| Report deadline | 12 May 2026, 4:15:47 UTC |
| Received | 9 May 2026, 11:52:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641304 |
| Run time | 18 hours 36 min 26 sec |
| CPU time | 18 hours 18 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,123.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 930.30 MB |
| Peak swap size | 10.08 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:49:58 (107972): wrapper (7.9.26016): starting
07:49:58 (107972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
07:50:04 (107972): Library/usr/bin/tar.exe exited; CPU time 0.078125
07:50:05 (107972): 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\25\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\25\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) : {3835171} normal block at 0x000001D0020C79A0, 8 bytes long.
Data: < > 00 00 AC 03 D0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001D00208F590, 1080 bytes long.
Data: <xo > 78 6F 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D0020B1CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:05:50 (25120): wrapper (7.9.26016): starting
14:05:50 (25120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1513} normal block at 0x000001FAC4FE98C0, 8 bytes long.
Data: < > 00 00 94 C6 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001FAC4FEA430, 1080 bytes long.
Data: <pN \ > 70 4E 01 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
16:09:43 (138772): wrapper (7.9.26016): starting
16:09:43 (138772): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1513} normal block at 0x000002748EE39E60, 8 bytes long.
Data: < t > 00 00 DD 8E 74 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002748EE3A430, 1080 bytes long.
Data: < " l > E4 22 02 00 CD CD CD CD 6C 01 00 00 00 00 00 00
Object dump complete.
17:11:19 (167268): wrapper (7.9.26016): starting
17:11:19 (167268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1513} normal block at 0x0000023B8AD5B270, 8 bytes long.
Data: < j ; > 00 00 6A 8C 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000023B8AD5B900, 1080 bytes long.
Data: < 7 , > E4 37 02 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
23:04:36 (155464): wrapper (7.9.26016): starting
23:04:36 (155464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1513} normal block at 0x000001DE16069B10, 8 bytes long.
Data: < > 00 00 AE 17 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DE1606A400, 1080 bytes long.
Data: <$ t > 24 E4 01 00 CD CD CD CD 74 01 00 00 00 00 00 00
Object dump complete.
07:41:39 (160988): wrapper (7.9.26016): starting
07:41:39 (160988): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:50:52 (160988): C:/Windows/system32/cmd.exe exited; CPU time 21873.406250
13:50:52 (160988): 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: 449256593 bytes.
Dumping objects ->
{1601} normal block at 0x000001BDB2CB0D50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x000001BDB2CB0030, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x000001BDB2CB0EA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1568} normal block at 0x000001BDB2C8DE40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x000001BDB2C8DCF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1526} normal block at 0x000001BDB2C92FD0, 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) : {1513} normal block at 0x000001BDB2CADE80, 8 bytes long.
Data: < > 00 00 F4 B5 BD 01 00 00
{309} normal block at 0x000001BDB2CAD5C0, 8 bytes long.
Data: < > E0 DF CA B2 BD 01 00 00
{300} normal block at 0x000001BDB2C92EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001BDB2CAD3E0, 16 bytes long.
Data: <84 > 38 34 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BDB2CAD2F0, 16 bytes long.
Data: < 4 > 10 34 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BDB2C82530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001BDB2CADF20, 16 bytes long.
Data: < 3 > E8 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BDB2CADAC0, 16 bytes long.
Data: < 3 > C0 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BDB2CADED0, 16 bytes long.
Data: < 3 > 98 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BDB2CADB60, 16 bytes long.
Data: <p3 > 70 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BDB2C8E0E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001BDB2CAD7A0, 16 bytes long.
Data: <H. > 48 2E C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BDB2C81A50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001BDB2CAD700, 16 bytes long.
Data: < . > 20 2E C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BDB2CAD200, 16 bytes long.
Data: < - > F8 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BDB2CAD6B0, 16 bytes long.
Data: < - > D0 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BDB2CADDE0, 16 bytes long.
Data: < - > A8 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BDB2CAD390, 16 bytes long.
Data: < - > 80 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BDB2CAD1B0, 16 bytes long.
Data: <X- > 58 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BDB2C823B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001BDB2CAD9D0, 16 bytes long.
Data: <0- > 30 2D C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BDB2C92D30, 320 bytes long.
Data: < # > D0 D9 CA B2 BD 01 00 00 B0 23 C8 B2 BD 01 00 00
{279} normal block at 0x000001BDB2CADF70, 16 bytes long.
Data: <P3 > 50 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BDB2CAD0C0, 16 bytes long.
Data: <(3 > 28 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BDB2C81F30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001BDB2CADD90, 16 bytes long.
Data: < 3 > 00 33 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BDB2C82230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001BDB2CAD980, 16 bytes long.
Data: <H2 > 48 32 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BDB2CAD930, 16 bytes long.
Data: < 2 > 20 32 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BDB2CAD020, 16 bytes long.
Data: < 1 > F8 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BDB2CAD2A0, 16 bytes long.
Data: < 1 > D0 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BDB2CAD750, 16 bytes long.
Data: < 1 > A8 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BDB2CADD40, 16 bytes long.
Data: < 1 > 80 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BDB2CAD250, 16 bytes long.
Data: < > D0 DD C8 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BDB2C8DDD0, 40 bytes long.
Data: <P / > 50 D2 CA B2 BD 01 00 00 D0 2F C9 B2 BD 01 00 00
{265} normal block at 0x000001BDB2CADE30, 16 bytes long.
Data: <`1 > 60 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BDB2CAD660, 16 bytes long.
Data: <81 > 38 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BDB2C827D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001BDB2CADCF0, 16 bytes long.
Data: < 1 > 10 31 C9 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BDB2C93110, 992 bytes long.
Data: < ' > F0 DC CA B2 BD 01 00 00 D0 27 C8 B2 BD 01 00 00
{97} normal block at 0x000001BDB2C825F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001BDB2CA7C70, 16 bytes long.
Data: < > 80 DC C8 B2 BD 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001BDB2C8DC80, 40 bytes long.
Data: <p| % > 70 7C CA B2 BD 01 00 00 F0 25 C8 B2 BD 01 00 00
{74} normal block at 0x000001BDB2CA7DB0, 16 bytes long.
Data: < a > 80 EA 85 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001BDB2CA86C0, 16 bytes long.
Data: <@ a > 40 E9 85 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BDB2CA7E50, 16 bytes long.
Data: < W a > F8 57 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BDB2CA7A40, 16 bytes long.
Data: < W a > D8 57 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BDB2CA7FE0, 16 bytes long.
Data: <P a > 50 04 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BDB2CA7B30, 16 bytes long.
Data: <0 a > 30 04 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BDB2CA8670, 16 bytes long.
Data: < a > E0 02 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BDB2CA8760, 16 bytes long.
Data: < a > 10 04 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BDB2CA8580, 16 bytes long.
Data: <p a > 70 04 82 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BDB2CA8530, 16 bytes long.
Data: < a > 18 C0 80 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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