Task 38617692
| Name | hif2a_2_A32_A13_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND7449_2 |
| Workunit | 31568971 |
| Created | 18 Apr 2026, 6:32:44 UTC |
| Sent | 18 Apr 2026, 6:32:47 UTC |
| Report deadline | 23 Apr 2026, 6:32:47 UTC |
| Received | 18 Apr 2026, 17:04:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648946 |
| Run time | 2 hours 5 min 2 sec |
| CPU time | 2 hours 1 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,877.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 434.77 MB |
| Peak swap size | 5.03 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:07:48 (8540): wrapper (7.9.26016): starting
08:07:48 (8540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
08:07:49 (8540): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:07:49 (8540): 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) : {3835227} normal block at 0x0000019D3D4CDF80, 8 bytes long.
Data: < J= > 00 00 4A 3D 9D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000019D3F1C05A0, 1080 bytes long.
Data: <`N d > 60 4E 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019D3D4C0CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:29:54 (10532): wrapper (7.9.26016): starting
09:29:54 (10532): 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) : {1571} normal block at 0x00000202E61D8140, 8 bytes long.
Data: < Y > 00 00 59 E6 02 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000202E61D85D0, 1080 bytes long.
Data: < a > 04 61 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:34:30 (21112): wrapper (7.9.26016): starting
09:34:30 (21112): 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) : {1571} normal block at 0x000002B811406770, 8 bytes long.
Data: < > 00 00 8B 11 B8 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002B811406F20, 1080 bytes long.
Data: <\ > 5C 20 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:36:24 (364): wrapper (7.9.26016): starting
09:36:24 (364): 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) : {1571} normal block at 0x0000021730EA64D0, 8 bytes long.
Data: < 1 > 00 00 1B 31 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000021730EA6F00, 1080 bytes long.
Data: < u > E4 75 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:37:42 (28812): wrapper (7.9.26016): starting
09:37:42 (28812): 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) : {1571} normal block at 0x0000025054A65EB0, 8 bytes long.
Data: < TP > 00 00 F0 54 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000025054A66F20, 1080 bytes long.
Data: < y > AC 79 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:39:22 (30856): wrapper (7.9.26016): starting
09:39:22 (30856): 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) : {1571} normal block at 0x000001883CB36130, 8 bytes long.
Data: < = > 00 00 0C 3D 88 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001883CB36C00, 1080 bytes long.
Data: <,p > 2C 70 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:40:00 (17460): wrapper (7.9.26016): starting
09:40:00 (17460): 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) : {1571} normal block at 0x000002AF24376610, 8 bytes long.
Data: < g$ > 00 00 67 24 AF 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002AF24376F00, 1080 bytes long.
Data: < > 9C 16 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:41:30 (13344): wrapper (7.9.26016): starting
09:41:30 (13344): 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) : {1571} normal block at 0x000002B2FEA87A50, 8 bytes long.
Data: < > 00 00 EB FE B2 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002B2FEA885C0, 1080 bytes long.
Data: < k > E4 6B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:46:32 (16804): wrapper (7.9.26016): starting
09:46:32 (16804): 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
10:51:50 (16804): C:/Windows/system32/cmd.exe exited; CPU time 3846.703125
10:51:50 (16804): 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: 68722150 bytes.
Dumping objects ->
{1659} normal block at 0x00000232A0195210, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x00000232A0195280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1637} normal block at 0x00000232A0195130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1626} normal block at 0x00000232A01951A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x00000232A01950C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1584} normal block at 0x00000232A01809C0, 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) : {1571} normal block at 0x00000232A01960F0, 8 bytes long.
Data: < ^ 2 > 00 00 5E A0 32 02 00 00
{307} normal block at 0x00000232A0195D80, 8 bytes long.
Data: < o 2 > D0 6F 19 A0 32 02 00 00
{298} normal block at 0x00000232A0182690, 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 0x00000232A0196AA0, 16 bytes long.
Data: < n 2 > D8 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000232A01964B0, 16 bytes long.
Data: < n 2 > B0 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000232A018FFF0, 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 0x00000232A01961E0, 16 bytes long.
Data: < n 2 > 88 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000232A0196960, 16 bytes long.
Data: <`n 2 > 60 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000232A0195D30, 16 bytes long.
Data: <8n 2 > 38 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000232A0196140, 16 bytes long.
Data: < n 2 > 10 6E 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000232A0194FE0, 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 0x00000232A0196730, 16 bytes long.
Data: < 2 > A8 FC 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000232A0190050, 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 0x00000232A0196050, 16 bytes long.
Data: < 2 > 80 FC 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000232A01966E0, 16 bytes long.
Data: <X 2 > 58 FC 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000232A0196870, 16 bytes long.
Data: <0 2 > 30 FC 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000232A0195E20, 16 bytes long.
Data: < 2 > 08 FC 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000232A0196000, 16 bytes long.
Data: < 2 > E0 FB 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000232A01963C0, 16 bytes long.
Data: < 2 > B8 FB 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000232A018FF30, 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 0x00000232A0195FB0, 16 bytes long.
Data: < 2 > 90 FB 17 A0 32 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000232A017FB90, 320 bytes long.
Data: < _ 2 0 2 > B0 5F 19 A0 32 02 00 00 30 FF 18 A0 32 02 00 00
{277} normal block at 0x00000232A0196320, 16 bytes long.
Data: < m 2 > F0 6D 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000232A0195F60, 16 bytes long.
Data: < m 2 > C8 6D 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000232A018FED0, 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 0x00000232A01962D0, 16 bytes long.
Data: < m 2 > A0 6D 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000232A0190230, 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 0x00000232A0196190, 16 bytes long.
Data: < l 2 > E8 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000232A0196460, 16 bytes long.
Data: < l 2 > C0 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000232A0195F10, 16 bytes long.
Data: < l 2 > 98 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000232A0196780, 16 bytes long.
Data: <pl 2 > 70 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000232A0195BF0, 16 bytes long.
Data: <Hl 2 > 48 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000232A01968C0, 16 bytes long.
Data: < l 2 > 20 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000232A0196690, 16 bytes long.
Data: <PP 2 > 50 50 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000232A0195050, 40 bytes long.
Data: < f 2 2 > 90 66 19 A0 32 02 00 00 C0 09 18 A0 32 02 00 00
{263} normal block at 0x00000232A0196280, 16 bytes long.
Data: < l 2 > 00 6C 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000232A01960A0, 16 bytes long.
Data: < k 2 > D8 6B 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000232A018FBD0, 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 0x00000232A0196230, 16 bytes long.
Data: < k 2 > B0 6B 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000232A0196BB0, 992 bytes long.
Data: <0b 2 2 > 30 62 19 A0 32 02 00 00 D0 FB 18 A0 32 02 00 00
{95} normal block at 0x00000232A018FF90, 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 0x00000232A018D630, 16 bytes long.
Data: < 2 > B0 10 19 A0 32 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000232A01910B0, 40 bytes long.
Data: <0 2 2 > 30 D6 18 A0 32 02 00 00 90 FF 18 A0 32 02 00 00
{72} normal block at 0x00000232A018D9A0, 16 bytes long.
Data: < 2 > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000232A018DB30, 16 bytes long.
Data: <@ 2 > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000232A018DF90, 16 bytes long.
Data: < W/ > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000232A018DBD0, 16 bytes long.
Data: < W/ > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000232A018E0D0, 16 bytes long.
Data: <P / > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000232A018DA90, 16 bytes long.
Data: <0 / > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000232A018E530, 16 bytes long.
Data: < / > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000232A018DB80, 16 bytes long.
Data: < / > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000232A018D900, 16 bytes long.
Data: <p / > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000232A018E260, 16 bytes long.
Data: < - > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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