Task 38617626
| Name | hif2a_2_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND9738_0 |
| Workunit | 31569254 |
| Created | 18 Apr 2026, 5:56:19 UTC |
| Sent | 18 Apr 2026, 5:56:24 UTC |
| Report deadline | 23 Apr 2026, 5:56:24 UTC |
| Received | 18 Apr 2026, 17:11:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651254 |
| Run time | 2 hours 47 min 14 sec |
| CPU time | 2 hours 47 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,206.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.59 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:19:05 (32488): wrapper (7.9.26016): starting
07:19:05 (32488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
07:19:06 (32488): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:19:06 (32488): 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 'F:\BOINC\slots\4\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 'F:\BOINC\slots\4\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) : {3835109} normal block at 0x0000017F1BCBC610, 8 bytes long.
Data: < > 00 00 13 1C 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000017F1E81E620, 1080 bytes long.
Data: < ( > B8 1C 00 00 CD CD CD CD 28 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017F1BCB2E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:29:04 (38944): wrapper (7.9.26016): starting
09:29:04 (38944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001C601816D50, 8 bytes long.
Data: < F > 00 00 46 02 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C6018166F0, 1080 bytes long.
Data: < > B4 89 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
09:47:19 (19728): wrapper (7.9.26016): starting
09:47:19 (19728): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001993A3D7C00, 8 bytes long.
Data: < q: > 00 00 71 3A 99 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001993A3D66F0, 1080 bytes long.
Data: <DR > 44 52 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
09:57:23 (23716): wrapper (7.9.26016): starting
09:57:23 (23716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000193D1297390, 8 bytes long.
Data: < ` > 00 00 60 D1 93 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000193D12966F0, 1080 bytes long.
Data: < Q > 9C 51 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
Object dump complete.
10:59:16 (33348): wrapper (7.9.26016): starting
10:59:16 (33348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001EB1B156F80, 8 bytes long.
Data: < B > 00 00 42 1B EB 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001EB1B1566F0, 1080 bytes long.
Data: < > 04 B3 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
11:09:21 (41896): wrapper (7.9.26016): starting
11:09:21 (41896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000022B039F77F0, 8 bytes long.
Data: < 6 + > 00 00 36 04 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022B039F66F0, 1080 bytes long.
Data: < y > 84 79 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
11:34:04 (34636): wrapper (7.9.26016): starting
11:34:04 (34636): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000022A4F7F77F0, 8 bytes long.
Data: < O* > 00 00 BE 4F 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022A4F7F66F0, 1080 bytes long.
Data: <$U > 24 55 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
11:44:08 (29748): wrapper (7.9.26016): starting
11:44:08 (29748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:10:45 (29748): C:/Windows/system32/cmd.exe exited; CPU time 5082.093750
13:10:45 (29748): 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: 123819296 bytes.
Dumping objects ->
{1543} normal block at 0x000001AA4B578570, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1532} normal block at 0x000001AA4B573740, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1521} normal block at 0x000001AA4B573140, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1510} normal block at 0x000001AA4B573AA0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1499} normal block at 0x000001AA4B5731A0, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1468} normal block at 0x000001AA4B5781F0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001AA4B577840, 8 bytes long.
Data: < K > 00 00 A6 4B AA 01 00 00
{305} normal block at 0x000001AA4B576DA0, 8 bytes long.
Data: < fWK > F0 66 57 4B AA 01 00 00
{296} normal block at 0x000001AA4B5645B0, 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 0x000001AA4B5773E0, 16 bytes long.
Data: <8 WK > 38 80 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AA4B5770C0, 16 bytes long.
Data: < WK > 10 80 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AA4B5739E0, 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 0x000001AA4B5778E0, 16 bytes long.
Data: < WK > E8 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AA4B577020, 16 bytes long.
Data: < WK > C0 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA4B576E90, 16 bytes long.
Data: < WK > 98 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AA4B577340, 16 bytes long.
Data: <p WK > 70 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AA4B578180, 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 0x000001AA4B576E40, 16 bytes long.
Data: < UK > C8 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA4B5736E0, 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 0x000001AA4B576DF0, 16 bytes long.
Data: < UK > A0 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AA4B577890, 16 bytes long.
Data: <x UK > 78 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AA4B5777F0, 16 bytes long.
Data: <P UK > 50 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AA4B577C50, 16 bytes long.
Data: <( UK > 28 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA4B577A20, 16 bytes long.
Data: < UK > 00 FE 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA4B5777A0, 16 bytes long.
Data: < UK > D8 FD 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AA4B573680, 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 0x000001AA4B577C00, 16 bytes long.
Data: < UK > B0 FD 55 4B AA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AA4B55FDB0, 320 bytes long.
Data: < |WK 6WK > 00 7C 57 4B AA 01 00 00 80 36 57 4B AA 01 00 00
{275} normal block at 0x000001AA4B5774D0, 16 bytes long.
Data: <P WK > 50 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AA4B576D50, 16 bytes long.
Data: <( WK > 28 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA4B573EC0, 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 0x000001AA4B577B60, 16 bytes long.
Data: < WK > 00 7F 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA4B573980, 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 0x000001AA4B577750, 16 bytes long.
Data: <H~WK > 48 7E 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AA4B577200, 16 bytes long.
Data: < ~WK > 20 7E 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA4B577250, 16 bytes long.
Data: < }WK > F8 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AA4B5772A0, 16 bytes long.
Data: < }WK > D0 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AA4B577700, 16 bytes long.
Data: < }WK > A8 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AA4B5772F0, 16 bytes long.
Data: < }WK > 80 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AA4B5779D0, 16 bytes long.
Data: < VK > F0 08 56 4B AA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AA4B5608F0, 40 bytes long.
Data: < yWK WK > D0 79 57 4B AA 01 00 00 F0 81 57 4B AA 01 00 00
{261} normal block at 0x000001AA4B577390, 16 bytes long.
Data: <`}WK > 60 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AA4B576FD0, 16 bytes long.
Data: <8}WK > 38 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AA4B573620, 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 0x000001AA4B576EE0, 16 bytes long.
Data: < }WK > 10 7D 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AA4B577D10, 992 bytes long.
Data: < nWK 6WK > E0 6E 57 4B AA 01 00 00 20 36 57 4B AA 01 00 00
{93} normal block at 0x000001AA4B573CE0, 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 0x000001AA4B56C980, 16 bytes long.
Data: < 0WK > 10 30 57 4B AA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AA4B573010, 40 bytes long.
Data: < VK <WK > 80 C9 56 4B AA 01 00 00 E0 3C 57 4B AA 01 00 00
{70} normal block at 0x000001AA4B56C250, 16 bytes long.
Data: < Kf > 80 EA 4B 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AA4B56C7F0, 16 bytes long.
Data: <@ Kf > 40 E9 4B 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AA4B56C200, 16 bytes long.
Data: < WHf > F8 57 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AA4B56C890, 16 bytes long.
Data: < WHf > D8 57 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AA4B56CFC0, 16 bytes long.
Data: <P Hf > 50 04 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AA4B56CAC0, 16 bytes long.
Data: <0 Hf > 30 04 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AA4B56C3E0, 16 bytes long.
Data: < Hf > E0 02 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AA4B56D150, 16 bytes long.
Data: < Hf > 10 04 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AA4B56CC50, 16 bytes long.
Data: <p Hf > 70 04 48 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AA4B56C4D0, 16 bytes long.
Data: < Ff > 18 C0 46 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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