Task 38609606
| Name | hif2a_A17_A16_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4588_0 |
| Workunit | 31562630 |
| Created | 15 Apr 2026, 1:10:04 UTC |
| Sent | 15 Apr 2026, 1:10:20 UTC |
| Report deadline | 20 Apr 2026, 1:10:20 UTC |
| Received | 15 Apr 2026, 14:43:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 2 hours 52 min 48 sec |
| CPU time | 2 hours 47 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 407.24 MB |
| Peak swap size | 7.99 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:12:12 (14096): wrapper (7.9.26016): starting
21:12:12 (14096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
21:12:13 (14096): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:12:13 (14096): 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\11\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\11\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) : {3835168} normal block at 0x0000021A15FAEDE0, 8 bytes long.
Data: < J > 00 00 4A 16 1A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000021A17DD6A00, 1080 bytes long.
Data: <Tl p > 54 6C 00 00 CD CD CD CD 70 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021A15FA2650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:35:13 (27116): wrapper (7.9.26016): starting
07:35:13 (27116): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1514} normal block at 0x000001D7D4BD5690, 8 bytes long.
Data: < > 00 00 FD D4 D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D7D4BD6890, 1080 bytes long.
Data: < d > D4 64 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:46:35 (7428): wrapper (7.9.26016): starting
07:46:35 (7428): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1514} normal block at 0x000001FCE1CA5BA0, 8 bytes long.
Data: < > 00 00 18 E2 FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FCE1CA6260, 1080 bytes long.
Data: < > EC 18 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:51:39 (27412): wrapper (7.9.26016): starting
07:51:39 (27412): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:42:32 (27412): C:/Windows/system32/cmd.exe exited; CPU time 10048.515625
10:42:32 (27412): 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: 159365501 bytes.
Dumping objects ->
{1602} normal block at 0x000001CAA06A5F40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x000001CAA06A5D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001CAA06A5DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x000001CAA06A5BC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000001CAA06A5ED0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x000001CAA068E3C0, 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) : {1514} normal block at 0x000001CAA06A6EC0, 8 bytes long.
Data: < b > 00 00 62 A0 CA 01 00 00
{305} normal block at 0x000001CAA06A7230, 8 bytes long.
Data: < wj > B0 77 6A A0 CA 01 00 00
{296} normal block at 0x000001CAA0691E50, 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 0x000001CAA06A6600, 16 bytes long.
Data: < vj > B8 76 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CAA06A6470, 16 bytes long.
Data: < vj > 90 76 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CAA06A1CA0, 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 0x000001CAA06A71E0, 16 bytes long.
Data: <hvj > 68 76 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CAA06A7050, 16 bytes long.
Data: <@vj > 40 76 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CAA06A6920, 16 bytes long.
Data: < vj > 18 76 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CAA06A7000, 16 bytes long.
Data: < uj > F0 75 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CAA06A5E60, 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 0x000001CAA06A6420, 16 bytes long.
Data: < h > 88 F2 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CAA06A19A0, 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 0x000001CAA06A6F60, 16 bytes long.
Data: <` h > 60 F2 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CAA06A6CE0, 16 bytes long.
Data: <8 h > 38 F2 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CAA06A7320, 16 bytes long.
Data: < h > 10 F2 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CAA06A6C90, 16 bytes long.
Data: < h > E8 F1 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CAA06A63D0, 16 bytes long.
Data: < h > C0 F1 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CAA06A6A10, 16 bytes long.
Data: < h > 98 F1 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CAA06A2060, 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 0x000001CAA06A7190, 16 bytes long.
Data: <p h > 70 F1 68 A0 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CAA068F170, 320 bytes long.
Data: < qj ` j > 90 71 6A A0 CA 01 00 00 60 20 6A A0 CA 01 00 00
{275} normal block at 0x000001CAA06A70F0, 16 bytes long.
Data: < uj > D0 75 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CAA06A6830, 16 bytes long.
Data: < uj > A8 75 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CAA06A1AC0, 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 0x000001CAA06A68D0, 16 bytes long.
Data: < uj > 80 75 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CAA06A1A00, 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 0x000001CAA06A6FB0, 16 bytes long.
Data: < tj > C8 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CAA06A67E0, 16 bytes long.
Data: < tj > A0 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CAA06A6F10, 16 bytes long.
Data: <xtj > 78 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CAA06A6E20, 16 bytes long.
Data: <Ptj > 50 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CAA06A6E70, 16 bytes long.
Data: <(tj > 28 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CAA06A64C0, 16 bytes long.
Data: < tj > 00 74 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CAA06A69C0, 16 bytes long.
Data: < aj > 00 61 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CAA06A6100, 40 bytes long.
Data: < ij h > C0 69 6A A0 CA 01 00 00 C0 E3 68 A0 CA 01 00 00
{261} normal block at 0x000001CAA06A6970, 16 bytes long.
Data: < sj > E0 73 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CAA06A72D0, 16 bytes long.
Data: < sj > B8 73 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CAA06A1F40, 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 0x000001CAA06A6560, 16 bytes long.
Data: < sj > 90 73 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CAA06A7390, 992 bytes long.
Data: <`ej @ j > 60 65 6A A0 CA 01 00 00 40 1F 6A A0 CA 01 00 00
{93} normal block at 0x000001CAA06A1D60, 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 0x000001CAA069E830, 16 bytes long.
Data: < aj > E0 61 6A A0 CA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CAA06A61E0, 40 bytes long.
Data: <0 i ` j > 30 E8 69 A0 CA 01 00 00 60 1D 6A A0 CA 01 00 00
{70} normal block at 0x000001CAA069DFC0, 16 bytes long.
Data: < Q > 80 EA 51 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CAA069E920, 16 bytes long.
Data: <@ Q > 40 E9 51 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CAA069E560, 16 bytes long.
Data: < WN > F8 57 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CAA069E5B0, 16 bytes long.
Data: < WN > D8 57 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CAA069E240, 16 bytes long.
Data: <P N > 50 04 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CAA069E740, 16 bytes long.
Data: <0 N > 30 04 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CAA069E510, 16 bytes long.
Data: < N > E0 02 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CAA069E6F0, 16 bytes long.
Data: < N > 10 04 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CAA069E650, 16 bytes long.
Data: <p N > 70 04 4E A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CAA069E150, 16 bytes long.
Data: < L > 18 C0 4C A6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra