Task 38582380
| Name | HIF2A_A24_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7060_0 |
| Workunit | 31546701 |
| Created | 13 Dec 2025, 3:23:10 UTC |
| Sent | 13 Dec 2025, 3:23:15 UTC |
| Report deadline | 18 Dec 2025, 3:23:15 UTC |
| Received | 13 Dec 2025, 14:53:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594606 |
| Run time | 5 hours 13 min 1 sec |
| CPU time | 5 hours 9 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,104.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.65 MB |
| Peak swap size | 14.01 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:21:03 (37824): wrapper (7.9.26016): starting
00:21:03 (37824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
00:21:06 (37824): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:21:06 (37824): 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 'D:\ProgramData\BOINC\slots\27\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 'D:\ProgramData\BOINC\slots\27\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) : {3835159} normal block at 0x000001EF6D58DA80, 8 bytes long.
Data: < Tm > 00 00 54 6D EF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001EF6D57DB10, 1080 bytes long.
Data: <h > 68 8B 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EF6D581310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:24:32 (11376): wrapper (7.9.26016): starting
05:24:32 (11376): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\27\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000022C14A85EE0, 8 bytes long.
Data: < , > 00 00 18 15 2C 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000022C14A86FA0, 1080 bytes long.
Data: < } > EC 7D 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
08:50:46 (26956): wrapper (7.9.26016): starting
08:50:46 (26956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\27\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:52:14 (26956): C:/Windows/system32/cmd.exe exited; CPU time 3653.640625
09:52:14 (26956): 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: 81780033 bytes.
Dumping objects ->
{1600} normal block at 0x000001F24DA856B0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x000001F24DA855D0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1578} normal block at 0x000001F24DA85100, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1567} normal block at 0x000001F24DA853A0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001F24DA852C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1525} normal block at 0x000001F24DA6FDE0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000001F24DA867F0, 8 bytes long.
Data: < M > 00 00 A0 4D F2 01 00 00
{298} normal block at 0x000001F24DA86430, 8 bytes long.
Data: < o M > A0 6F A8 4D F2 01 00 00
{289} normal block at 0x000001F24DA72520, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001F24DA86750, 16 bytes long.
Data: < n M > A8 6E A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F24DA86480, 16 bytes long.
Data: < n M > 80 6E A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F24DA80630, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001F24DA86020, 16 bytes long.
Data: <Xn M > 58 6E A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F24DA863E0, 16 bytes long.
Data: <0n M > 30 6E A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F24DA866B0, 16 bytes long.
Data: < n M > 08 6E A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F24DA85D50, 16 bytes long.
Data: < m M > E0 6D A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F24DA85410, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001F24DA85CB0, 16 bytes long.
Data: < M > B8 F9 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F24DA7FAF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001F24DA862F0, 16 bytes long.
Data: < M > 90 F9 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F24DA85F30, 16 bytes long.
Data: <h M > 68 F9 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F24DA85E90, 16 bytes long.
Data: <@ M > 40 F9 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F24DA85F80, 16 bytes long.
Data: < M > 18 F9 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F24DA85C10, 16 bytes long.
Data: < M > F0 F8 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F24DA86250, 16 bytes long.
Data: < M > C8 F8 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F24DA7FD90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001F24DA85BC0, 16 bytes long.
Data: < M > A0 F8 A6 4D F2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F24DA6F8A0, 320 bytes long.
Data: < [ M M > C0 5B A8 4D F2 01 00 00 90 FD A7 4D F2 01 00 00
{268} normal block at 0x000001F24DA86980, 16 bytes long.
Data: < m M > C0 6D A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F24DA860C0, 16 bytes long.
Data: < m M > 98 6D A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F24DA7FF70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001F24DA865C0, 16 bytes long.
Data: <pm M > 70 6D A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F24DA7FD30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001F24DA86B10, 16 bytes long.
Data: < l M > B8 6C A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F24DA85D00, 16 bytes long.
Data: < l M > 90 6C A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F24DA85EE0, 16 bytes long.
Data: <hl M > 68 6C A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F24DA867A0, 16 bytes long.
Data: <@l M > 40 6C A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F24DA85E40, 16 bytes long.
Data: < l M > 18 6C A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F24DA86570, 16 bytes long.
Data: < k M > F0 6B A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F24DA86610, 16 bytes long.
Data: <PR M > 50 52 A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F24DA85250, 40 bytes long.
Data: < f M M > 10 66 A8 4D F2 01 00 00 E0 FD A6 4D F2 01 00 00
{254} normal block at 0x000001F24DA86700, 16 bytes long.
Data: < k M > D0 6B A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F24DA86AC0, 16 bytes long.
Data: < k M > A8 6B A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F24DA801B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001F24DA85FD0, 16 bytes long.
Data: < k M > 80 6B A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001F24DA86B80, 992 bytes long.
Data: < _ M M > D0 5F A8 4D F2 01 00 00 B0 01 A8 4D F2 01 00 00
{86} normal block at 0x000001F24DA7F9D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001F24DA7D990, 16 bytes long.
Data: < M > 80 0F A8 4D F2 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F24DA80F80, 40 bytes long.
Data: < M M > 90 D9 A7 4D F2 01 00 00 D0 F9 A7 4D F2 01 00 00
{63} normal block at 0x000001F24DA7DE90, 16 bytes long.
Data: < > 80 EA 98 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F24DA7DB20, 16 bytes long.
Data: <@ > 40 E9 98 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F24DA7D850, 16 bytes long.
Data: < W > F8 57 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F24DA7DAD0, 16 bytes long.
Data: < W > D8 57 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F24DA7DB70, 16 bytes long.
Data: <P > 50 04 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F24DA7DFD0, 16 bytes long.
Data: <0 > 30 04 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F24DA7D800, 16 bytes long.
Data: < > E0 02 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F24DA7D4E0, 16 bytes long.
Data: < > 10 04 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F24DA7D490, 16 bytes long.
Data: <p > 70 04 95 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F24DA7DE40, 16 bytes long.
Data: < > 18 C0 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra