Task 38622568
| Name | hif2a_A28_A11_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND2376_0 |
| Workunit | 31573307 |
| Created | 20 Apr 2026, 19:49:08 UTC |
| Sent | 20 Apr 2026, 19:49:09 UTC |
| Report deadline | 25 Apr 2026, 19:49:09 UTC |
| Received | 23 Apr 2026, 17:55:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643529 |
| Run time | 2 hours 11 min 48 sec |
| CPU time | 2 hours 1 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,980.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.63 MB |
| Peak swap size | 3.59 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:13:54 (30516): wrapper (7.9.26016): starting
22:13:54 (30516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
22:13:55 (30516): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:13:55 (30516): 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 'E:\BoincDir\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 'E:\BoincDir\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.
19:54:08 (19796): wrapper (7.9.26016): starting
19:54:08 (19796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BoincDir\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1783} normal block at 0x000002B039435970, 8 bytes long.
Data: < =9 > 00 00 3D 39 B0 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002B039436210, 1080 bytes long.
Data: <$c > 24 63 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:08:39 (12568): wrapper (7.9.26016): starting
18:08:39 (12568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BoincDir\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:54:45 (12568): C:/Windows/system32/cmd.exe exited; CPU time 5881.937500
19:54:45 (12568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 114336927 bytes.
Dumping objects ->
{1871} normal block at 0x000001A9CB186270, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1860} normal block at 0x000001A9CB182390, 32 bytes long.
Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1849} normal block at 0x000001A9CB182A50, 32 bytes long.
Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C
{1838} normal block at 0x000001A9CB182510, 32 bytes long.
Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1827} normal block at 0x000001A9CB1830B0, 32 bytes long.
Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44
{1796} normal block at 0x000001A9CB186820, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
..\api\boinc_api.cpp(309) : {1783} normal block at 0x000001A9CB1873E0, 8 bytes long.
Data: < > 00 00 15 CB A9 01 00 00
{305} normal block at 0x000001A9CB186DA0, 8 bytes long.
Data: <`~ > 60 7E 18 CB A9 01 00 00
{296} normal block at 0x000001A9CB173CF0, 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 0x000001A9CB186A80, 16 bytes long.
Data: <h} > 68 7D 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A9CB186CB0, 16 bytes long.
Data: <@} > 40 7D 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9CB1828D0, 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 0x000001A9CB187390, 16 bytes long.
Data: < } > 18 7D 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A9CB187700, 16 bytes long.
Data: < | > F0 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A9CB186C10, 16 bytes long.
Data: < | > C8 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A9CB1877A0, 16 bytes long.
Data: < | > A0 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9CB186660, 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 0x000001A9CB186AD0, 16 bytes long.
Data: < " > 18 22 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A9CB182930, 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 0x000001A9CB1879D0, 16 bytes long.
Data: < ! > F0 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9CB187020, 16 bytes long.
Data: < ! > C8 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A9CB187430, 16 bytes long.
Data: < ! > A0 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9CB186EE0, 16 bytes long.
Data: <x! > 78 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A9CB186BC0, 16 bytes long.
Data: <P! > 50 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A9CB186F30, 16 bytes long.
Data: <(! > 28 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A9CB1822D0, 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 0x000001A9CB187980, 16 bytes long.
Data: < ! > 00 21 17 CB A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9CB172100, 320 bytes long.
Data: < y " > 80 79 18 CB A9 01 00 00 D0 22 18 CB A9 01 00 00
{275} normal block at 0x000001A9CB187250, 16 bytes long.
Data: < | > 80 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A9CB1870C0, 16 bytes long.
Data: <X| > 58 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9CB182CF0, 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 0x000001A9CB187200, 16 bytes long.
Data: <0| > 30 7C 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A9CB183050, 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 0x000001A9CB187520, 16 bytes long.
Data: <x{ > 78 7B 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9CB186B20, 16 bytes long.
Data: <P{ > 50 7B 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9CB186F80, 16 bytes long.
Data: <({ > 28 7B 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A9CB187930, 16 bytes long.
Data: < { > 00 7B 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A9CB1875C0, 16 bytes long.
Data: < z > D8 7A 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A9CB186B70, 16 bytes long.
Data: < z > B0 7A 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A9CB187750, 16 bytes long.
Data: < e > 80 65 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9CB186580, 40 bytes long.
Data: <Pw h > 50 77 18 CB A9 01 00 00 20 68 18 CB A9 01 00 00
{261} normal block at 0x000001A9CB186E90, 16 bytes long.
Data: < z > 90 7A 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A9CB186C60, 16 bytes long.
Data: <hz > 68 7A 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A9CB182F30, 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 0x000001A9CB187660, 16 bytes long.
Data: <@z > 40 7A 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A9CB187A40, 992 bytes long.
Data: <`v 0/ > 60 76 18 CB A9 01 00 00 30 2F 18 CB A9 01 00 00
{93} normal block at 0x000001A9CB182B10, 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 0x000001A9CB17F790, 16 bytes long.
Data: < i > 00 69 18 CB A9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001A9CB186900, 40 bytes long.
Data: < + > 90 F7 17 CB A9 01 00 00 10 2B 18 CB A9 01 00 00
{70} normal block at 0x000001A9CB17EE80, 16 bytes long.
Data: < h > 80 EA 68 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A9CB17F650, 16 bytes long.
Data: <@ h > 40 E9 68 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A9CB17F1F0, 16 bytes long.
Data: < We > F8 57 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A9CB17F1A0, 16 bytes long.
Data: < We > D8 57 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A9CB17EC00, 16 bytes long.
Data: <P e > 50 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A9CB17E930, 16 bytes long.
Data: <0 e > 30 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A9CB17EFC0, 16 bytes long.
Data: < e > E0 02 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A9CB17F510, 16 bytes long.
Data: < e > 10 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A9CB17F060, 16 bytes long.
Data: <p e > 70 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A9CB17ED90, 16 bytes long.
Data: < c > 18 C0 63 20 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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