Task 38612296
| Name | hif2a_A28_A34_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3798_0 |
| Workunit | 31564923 |
| Created | 16 Apr 2026, 5:23:36 UTC |
| Sent | 16 Apr 2026, 5:23:41 UTC |
| Report deadline | 21 Apr 2026, 5:23:41 UTC |
| Received | 18 Apr 2026, 2:40:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630663 |
| Run time | 7 hours 27 min 12 sec |
| CPU time | 6 hours 54 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 439.84 MB |
| Peak swap size | 6.47 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:46:56 (23560): wrapper (7.9.26016): starting
12:46:56 (23560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
12:46:57 (23560): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:57 (23560): 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\19\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\19\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) : {3835113} normal block at 0x0000018015ACE440, 8 bytes long.
Data: < > 00 00 AA 15 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000018015AFE5C0, 1080 bytes long.
Data: < S > EC 53 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018015AC0850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:59:47 (8376): wrapper (7.9.26016): starting
12:59:47 (8376): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000022ACF596BF0, 8 bytes long.
Data: < * > 00 00 AC CF 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000022ACF597C00, 1080 bytes long.
Data: < D > 98 44 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
17:18:45 (24320): wrapper (7.9.26016): starting
17:18:45 (24320): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000015721145330, 8 bytes long.
Data: < \!W > 00 00 5C 21 57 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000015721146CA0, 1080 bytes long.
Data: <<V > 3C 56 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
20:41:16 (21244): wrapper (7.9.26016): starting
20:41:16 (21244): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:39:23 (21244): C:/Windows/system32/cmd.exe exited; CPU time 6511.843750
22:39:23 (21244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 100495205 bytes.
Dumping objects ->
{1549} normal block at 0x000002256E527910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000002256E5278A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000002256E5277C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1516} normal block at 0x000002256E527600, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1505} normal block at 0x000002256E527AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1474} normal block at 0x000002256E50FD30, 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) : {1461} normal block at 0x000002256E526740, 8 bytes long.
Data: < n% > 00 00 96 6E 25 02 00 00
{303} normal block at 0x000002256E5266A0, 8 bytes long.
Data: < |Rn% > 00 7C 52 6E 25 02 00 00
{294} normal block at 0x000002256E512470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002256E526C90, 16 bytes long.
Data: < rRn% > F8 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002256E526150, 16 bytes long.
Data: < rRn% > D0 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002256E521770, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002256E526BA0, 16 bytes long.
Data: < rRn% > A8 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002256E526470, 16 bytes long.
Data: < rRn% > 80 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002256E5263D0, 16 bytes long.
Data: <XrRn% > 58 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002256E526240, 16 bytes long.
Data: <0rRn% > 30 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002256E527830, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002256E526880, 16 bytes long.
Data: < Qn% > 98 00 51 6E 25 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002256E520B70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002256E526330, 16 bytes long.
Data: <p Qn% > 70 00 51 6E 25 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002256E526560, 16 bytes long.
Data: <H Qn% > 48 00 51 6E 25 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002256E526AB0, 16 bytes long.
Data: < Qn% > 20 00 51 6E 25 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002256E5260B0, 16 bytes long.
Data: < Pn% > F8 FF 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002256E526E20, 16 bytes long.
Data: < Pn% > D0 FF 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002256E526650, 16 bytes long.
Data: < Pn% > A8 FF 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002256E521890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002256E526600, 16 bytes long.
Data: < Pn% > 80 FF 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002256E50FF80, 320 bytes long.
Data: < fRn% Rn% > 00 66 52 6E 25 02 00 00 90 18 52 6E 25 02 00 00
{273} normal block at 0x000002256E526DD0, 16 bytes long.
Data: < rRn% > 10 72 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002256E5266F0, 16 bytes long.
Data: < qRn% > E8 71 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002256E521710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002256E526060, 16 bytes long.
Data: < qRn% > C0 71 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002256E520BD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002256E526100, 16 bytes long.
Data: < qRn% > 08 71 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002256E526F60, 16 bytes long.
Data: < pRn% > E0 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002256E526920, 16 bytes long.
Data: < pRn% > B8 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002256E526510, 16 bytes long.
Data: < pRn% > 90 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002256E5265B0, 16 bytes long.
Data: <hpRn% > 68 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002256E526010, 16 bytes long.
Data: <@pRn% > 40 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002256E5269C0, 16 bytes long.
Data: < Pn% > D0 C3 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002256E50C3D0, 40 bytes long.
Data: < iRn% 0 Pn% > C0 69 52 6E 25 02 00 00 30 FD 50 6E 25 02 00 00
{259} normal block at 0x000002256E526970, 16 bytes long.
Data: < pRn% > 20 70 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002256E526790, 16 bytes long.
Data: < oRn% > F8 6F 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002256E520C30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002256E526830, 16 bytes long.
Data: < oRn% > D0 6F 52 6E 25 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002256E526FD0, 992 bytes long.
Data: <0hRn% 0 Rn% > 30 68 52 6E 25 02 00 00 30 0C 52 6E 25 02 00 00
{91} normal block at 0x000002256E520AB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002256E51D6F0, 16 bytes long.
Data: <0 Pn% > 30 E8 50 6E 25 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002256E50E830, 40 bytes long.
Data: < Qn% Rn% > F0 D6 51 6E 25 02 00 00 B0 0A 52 6E 25 02 00 00
{68} normal block at 0x000002256E51D560, 16 bytes long.
Data: < m > 80 EA A0 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002256E51DE70, 16 bytes long.
Data: <@ m > 40 E9 A0 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002256E51D1F0, 16 bytes long.
Data: < W m > F8 57 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002256E51E140, 16 bytes long.
Data: < W m > D8 57 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002256E51DE20, 16 bytes long.
Data: <P m > 50 04 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002256E51DF60, 16 bytes long.
Data: <0 m > 30 04 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002256E51D6A0, 16 bytes long.
Data: < m > E0 02 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002256E51DB00, 16 bytes long.
Data: < m > 10 04 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002256E51E000, 16 bytes long.
Data: <p m > 70 04 9D 6D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002256E51DA60, 16 bytes long.
Data: < m > 18 C0 9B 6D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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