Task 38637573
| Name | hif2a_2_A38_A40_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND5475_1 |
| Workunit | 31585544 |
| Created | 29 Apr 2026, 18:04:07 UTC |
| Sent | 29 Apr 2026, 18:04:11 UTC |
| Report deadline | 4 May 2026, 18:04:11 UTC |
| Received | 3 May 2026, 7:46:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607579 |
| Run time | 2 hours 27 min 55 sec |
| CPU time | 2 hours 25 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,383.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.06 MB |
| Peak swap size | 9.55 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:01:17 (49208): wrapper (7.9.26016): starting
20:01:17 (49208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A40_0.pdb
QB_A38_A40_0.xml
QB_A38_A40.inpcrd
QB_A38_A40_input.yaml
QB_A38_A40.pdb
QB_A38_A40.prmtop
QB_A38_A40_sys.xml
run.bat
run.sh
20:01:18 (49208): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:18 (49208): 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) : {3835479} normal block at 0x0000022885A0D520, 8 bytes long.
Data: < ( > 00 00 9C 85 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000228859FD9B0, 1080 bytes long.
Data: <XN > 58 4E 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022885A013E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:34:15 (8404): wrapper (7.9.26016): starting
21:34:15 (8404): 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) : {1822} normal block at 0x00000275244B6040, 8 bytes long.
Data: < C$u > 00 00 43 24 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000275244B5260, 1080 bytes long.
Data: <L > 4C BD 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
21:48:24 (47280): wrapper (7.9.26016): starting
21:48:24 (47280): 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) : {1822} normal block at 0x000001E66D7966F0, 8 bytes long.
Data: < qm > 00 00 71 6D E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E66D796C70, 1080 bytes long.
Data: < > 1C 90 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:19:26 (16036): wrapper (7.9.26016): starting
22:19:26 (16036): 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) : {1822} normal block at 0x0000027CF11D5A60, 8 bytes long.
Data: < n | > 00 00 6E F1 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000027CF11D6C60, 1080 bytes long.
Data: < > 9C 92 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
22:22:54 (38748): wrapper (7.9.26016): starting
22:22:54 (38748): 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) : {1822} normal block at 0x0000023F9F3063B0, 8 bytes long.
Data: < ' ? > 00 00 27 9F 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000023F9F306A20, 1080 bytes long.
Data: <p > 70 C0 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
22:29:53 (20776): wrapper (7.9.26016): starting
22:29:53 (20776): 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) : {1822} normal block at 0x000002B346776560, 8 bytes long.
Data: < sF > 00 00 73 46 B3 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002B346776C70, 1080 bytes long.
Data: < > DC CA 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
07:49:55 (35844): wrapper (7.9.26016): starting
07:49:55 (35844): 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
09:03:07 (35844): C:/Windows/system32/cmd.exe exited; CPU time 4294.671875
09:03:07 (35844): 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: 93011546 bytes.
Dumping objects ->
{1910} normal block at 0x000002635E164AB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x000002635E164CE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1888} normal block at 0x000002635E164C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1877} normal block at 0x000002635E164C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1866} normal block at 0x000002635E164DC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1835} normal block at 0x000002635E14F550, 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) : {1822} normal block at 0x000002635E1667D0, 8 bytes long.
Data: < ^c > 00 00 0D 5E 63 02 00 00
{308} normal block at 0x000002635E166230, 8 bytes long.
Data: <`l ^c > 60 6C 16 5E 63 02 00 00
{299} normal block at 0x000002635E1529D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002635E166690, 16 bytes long.
Data: <hk ^c > 68 6B 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002635E166550, 16 bytes long.
Data: <@k ^c > 40 6B 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002635E161D80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002635E165F10, 16 bytes long.
Data: < k ^c > 18 6B 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002635E165C40, 16 bytes long.
Data: < j ^c > F0 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002635E1661E0, 16 bytes long.
Data: < j ^c > C8 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002635E1660A0, 16 bytes long.
Data: < j ^c > A0 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002635E164B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002635E165B50, 16 bytes long.
Data: < , ^c > 08 2C 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002635E1618A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002635E166780, 16 bytes long.
Data: < + ^c > E0 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002635E165BF0, 16 bytes long.
Data: < + ^c > B8 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002635E165AB0, 16 bytes long.
Data: < + ^c > 90 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002635E166730, 16 bytes long.
Data: <h+ ^c > 68 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002635E1665F0, 16 bytes long.
Data: <@+ ^c > 40 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002635E166500, 16 bytes long.
Data: < + ^c > 18 2B 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002635E161A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002635E165A60, 16 bytes long.
Data: < * ^c > F0 2A 15 5E 63 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002635E152AF0, 320 bytes long.
Data: <`Z ^c ^c > 60 5A 16 5E 63 02 00 00 80 1A 16 5E 63 02 00 00
{278} normal block at 0x000002635E165D80, 16 bytes long.
Data: < j ^c > 80 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002635E165C90, 16 bytes long.
Data: <Xj ^c > 58 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002635E161DE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002635E165DD0, 16 bytes long.
Data: <0j ^c > 30 6A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002635E161780, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002635E1664B0, 16 bytes long.
Data: <xi ^c > 78 69 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002635E165970, 16 bytes long.
Data: <Pi ^c > 50 69 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002635E166460, 16 bytes long.
Data: <(i ^c > 28 69 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002635E1660F0, 16 bytes long.
Data: < i ^c > 00 69 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002635E1663C0, 16 bytes long.
Data: < h ^c > D8 68 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002635E166640, 16 bytes long.
Data: < h ^c > B0 68 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002635E165EC0, 16 bytes long.
Data: <@J ^c > 40 4A 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002635E164A40, 40 bytes long.
Data: < ^ ^c P ^c > C0 5E 16 5E 63 02 00 00 50 F5 14 5E 63 02 00 00
{264} normal block at 0x000002635E165BA0, 16 bytes long.
Data: < h ^c > 90 68 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002635E165A10, 16 bytes long.
Data: <hh ^c > 68 68 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002635E161240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002635E165920, 16 bytes long.
Data: <@h ^c > 40 68 16 5E 63 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002635E166840, 992 bytes long.
Data: < Y ^c @ ^c > 20 59 16 5E 63 02 00 00 40 12 16 5E 63 02 00 00
{96} normal block at 0x000002635E161300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002635E15D7A0, 16 bytes long.
Data: < ^c > 80 D5 14 5E 63 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002635E14D580, 40 bytes long.
Data: < ^c ^c > A0 D7 15 5E 63 02 00 00 00 13 16 5E 63 02 00 00
{73} normal block at 0x000002635E15D570, 16 bytes long.
Data: < a > 80 EA D6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002635E15DD40, 16 bytes long.
Data: <@ a > 40 E9 D6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002635E15DBB0, 16 bytes long.
Data: < W a > F8 57 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002635E15D660, 16 bytes long.
Data: < W a > D8 57 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002635E15D610, 16 bytes long.
Data: <P a > 50 04 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002635E15DC00, 16 bytes long.
Data: <0 a > 30 04 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002635E15E240, 16 bytes long.
Data: < a > E0 02 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002635E15DF70, 16 bytes long.
Data: < a > 10 04 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002635E15D750, 16 bytes long.
Data: <p a > 70 04 D3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002635E15D5C0, 16 bytes long.
Data: < a > 18 C0 D1 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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