Task 38626006
| Name | cdk8_A26_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND6516_0 |
| Workunit | 31576125 |
| Created | 24 Apr 2026, 7:09:12 UTC |
| Sent | 24 Apr 2026, 7:09:13 UTC |
| Report deadline | 29 Apr 2026, 7:09:13 UTC |
| Received | 14 May 2026, 9:16:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639859 |
| Run time | 16 hours 13 min 18 sec |
| CPU time | 15 hours 49 min 36 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 16,609.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 971.98 MB |
| Peak swap size | 8.84 GB |
| Peak disk usage | 4.67 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:11:15 (26704): wrapper (7.9.26016): starting
22:11:15 (26704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
22:11:18 (26704): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:11:18 (26704): 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\1\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\1\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) : {3835434} normal block at 0x0000022AA1B6DFE0, 8 bytes long.
Data: < * > 00 00 03 A2 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000022AA39E40D0, 1080 bytes long.
Data: < { > FC 7B 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022AA1B61440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:17:37 (18492): wrapper (7.9.26016): starting
06:17:37 (18492): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850117} normal block at 0x000001EF8558E170, 8 bytes long.
Data: < > 00 00 A6 85 EF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001EF8566C990, 1080 bytes long.
Data: <$| > 24 7C 00 00 CD CD CD CD 80 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EF85581300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:31:38 (27736): wrapper (7.9.26016): starting
22:31:38 (27736): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850117} normal block at 0x000001EEFEC1EEF0, 8 bytes long.
Data: < > 00 00 FE FE EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001EEFF4CAA00, 1080 bytes long.
Data: < > D4 9E 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EEFEC12830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:45:55 (20220): wrapper (7.9.26016): starting
00:45:55 (20220): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850107} normal block at 0x00000258DD7CDA50, 8 bytes long.
Data: < X > 00 00 C6 DD 58 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000258DF4D5F00, 1080 bytes long.
Data: < R > 18 52 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000258DD7C1770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:52:20 (26732): wrapper (7.9.26016): starting
22:52:20 (26732): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850107} normal block at 0x000001E0E560E640, 8 bytes long.
Data: < > 00 00 A2 E5 E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001E0E56EEA70, 1080 bytes long.
Data: < T > F0 16 00 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E0E56015B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:10:51 (23124): wrapper (7.9.26016): starting
22:10:51 (23124): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:08:31 (23124): C:/Windows/system32/cmd.exe exited; CPU time 14264.343750
02:08:31 (23124): 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: 231404942 bytes.
Dumping objects ->
{3850134} normal block at 0x00000264BE9E8CC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850123} normal block at 0x00000264BCC05120, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850112} normal block at 0x00000264BCC050B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850101} normal block at 0x00000264BCC05040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850090} normal block at 0x00000264BCC04FD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850059} normal block at 0x00000264BE9D5E30, 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) : {3850046} normal block at 0x00000264BCBFFDE0, 8 bytes long.
Data: < ½d > 00 00 0F BD 64 02 00 00
{3848583} normal block at 0x00000264BCBFFCF0, 8 bytes long.
Data: <`e¦¾d > 60 65 A6 BE 64 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000264BCBFE630, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000264BCBF6B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000264BCC06230, 16 bytes long.
Data: <èmÀ¼d > E8 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000264BCC063C0, 16 bytes long.
Data: <ÀmÀ¼d > C0 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000264BCC008F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000264BCC06870, 16 bytes long.
Data: < mÀ¼d > 98 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000264BCC06690, 16 bytes long.
Data: <pmÀ¼d > 70 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000264BCC05F10, 16 bytes long.
Data: <HmÀ¼d > 48 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000264BCC069B0, 16 bytes long.
Data: < mÀ¼d > 20 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000264BCC05190, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000264BCC06960, 16 bytes long.
Data: < õ¾¼d > 08 F5 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000264BCC00DD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000264BCC06140, 16 bytes long.
Data: <àô¾¼d > E0 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000264BCC061E0, 16 bytes long.
Data: <¸ô¾¼d > B8 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000264BCC066E0, 16 bytes long.
Data: < ô¾¼d > 90 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000264BCC05EC0, 16 bytes long.
Data: <hô¾¼d > 68 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000264BCC06910, 16 bytes long.
Data: <@ô¾¼d > 40 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000264BCC06500, 16 bytes long.
Data: < ô¾¼d > 18 F4 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000264BCC00E30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000264BCC05D80, 16 bytes long.
Data: <ðó¾¼d > F0 F3 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000264BCBEF3F0, 320 bytes long.
Data: < ]À¼d 0 À¼d > 80 5D C0 BC 64 02 00 00 30 0E C0 BC 64 02 00 00
{277} normal block at 0x00000264BCC05FB0, 16 bytes long.
Data: < mÀ¼d > 00 6D C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000264BCC05E70, 16 bytes long.
Data: <ØlÀ¼d > D8 6C C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000264BCC00A10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000264BCC06410, 16 bytes long.
Data: <°lÀ¼d > B0 6C C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000264BCC00A70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000264BCC067D0, 16 bytes long.
Data: <økÀ¼d > F8 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000264BCC068C0, 16 bytes long.
Data: <ÐkÀ¼d > D0 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000264BCC060F0, 16 bytes long.
Data: <¨kÀ¼d > A8 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000264BCC06280, 16 bytes long.
Data: < kÀ¼d > 80 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000264BCC06190, 16 bytes long.
Data: <XkÀ¼d > 58 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000264BCC06320, 16 bytes long.
Data: <0kÀ¼d > 30 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000264BCC05BA0, 16 bytes long.
Data: <PSÀ¼d > 50 53 C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000264BCC05350, 40 bytes long.
Data: < [À¼d 0^ ¾d > A0 5B C0 BC 64 02 00 00 30 5E 9D BE 64 02 00 00
{263} normal block at 0x00000264BCC05DD0, 16 bytes long.
Data: < kÀ¼d > 10 6B C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000264BCC05B00, 16 bytes long.
Data: <èjÀ¼d > E8 6A C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000264BCC00290, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000264BCC060A0, 16 bytes long.
Data: <ÀjÀ¼d > C0 6A C0 BC 64 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000264BCC06AC0, 992 bytes long.
Data: < `À¼d À¼d > A0 60 C0 BC 64 02 00 00 90 02 C0 BC 64 02 00 00
{95} normal block at 0x00000264BCC00230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000264BCBFF070, 16 bytes long.
Data: <@æ¾¼d > 40 E6 BE BC 64 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000264BCBEE640, 40 bytes long.
Data: <pð¿¼d 0 À¼d > 70 F0 BF BC 64 02 00 00 30 02 C0 BC 64 02 00 00
{72} normal block at 0x00000264BCBFF480, 16 bytes long.
Data: < êòNö > 80 EA F2 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000264BCBFFB10, 16 bytes long.
Data: <@éòNö > 40 E9 F2 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000264BCBFF4D0, 16 bytes long.
Data: <øWïNö > F8 57 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000264BCBFF610, 16 bytes long.
Data: <ØWïNö > D8 57 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000264BCBFF390, 16 bytes long.
Data: <P ïNö > 50 04 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000264BCBFEFD0, 16 bytes long.
Data: <0 ïNö > 30 04 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000264BCBFF840, 16 bytes long.
Data: <à ïNö > E0 02 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000264BCBFFC50, 16 bytes long.
Data: < ïNö > 10 04 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000264BCBFF7F0, 16 bytes long.
Data: <p ïNö > 70 04 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000264BCBFF7A0, 16 bytes long.
Data: < ÀíNö > 18 C0 ED 4E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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