Task 38616343
| Name | HIF2A_2_A39_A27_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND9447_0 |
| Workunit | 31568273 |
| Created | 17 Apr 2026, 19:57:30 UTC |
| Sent | 17 Apr 2026, 19:57:54 UTC |
| Report deadline | 22 Apr 2026, 19:57:54 UTC |
| Received | 18 Apr 2026, 13:17:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 533156 |
| Run time | 3 hours 41 min 38 sec |
| CPU time | 2 hours 55 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 432.18 MB |
| Peak swap size | 7.90 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:03:22 (42340): wrapper (7.9.26016): starting
23:03:22 (42340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
23:03:23 (42340): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:03:23 (42340): 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\13\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\13\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) : {3835180} normal block at 0x000001FDD48835B0, 8 bytes long.
Data: < > 00 00 FE D7 FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001FDD486C470, 1080 bytes long.
Data: <$ T > 24 CD 00 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FDD486F890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:01 (54604): wrapper (7.9.26016): starting
08:00:01 (54604): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001F46D909FF0, 8 bytes long.
Data: < ;o > 00 00 3B 6F F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001F46D90AF10, 1080 bytes long.
Data: <T > 54 F5 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
Object dump complete.
12:22:31 (64792): wrapper (7.9.26016): starting
12:22:31 (64792): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:15:33 (64792): C:/Windows/system32/cmd.exe exited; CPU time 4439.968750
14:15:33 (64792): 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: 158140651 bytes.
Dumping objects ->
{1611} normal block at 0x000002CC81FF0520, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x000002CC81FF0360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x000002CC81FF00C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1578} normal block at 0x000002CC81FF0050, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x000002CC81FF02F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1536} normal block at 0x000002CC81FF73D0, 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) : {1523} normal block at 0x000002CC81FF87D0, 8 bytes long.
Data: < > 00 00 C4 83 CC 02 00 00
{308} normal block at 0x000002CC81FF8780, 8 bytes long.
Data: <p > 70 8A FF 81 CC 02 00 00
{299} normal block at 0x000002CC81FF72B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002CC81FF8550, 16 bytes long.
Data: <hy > 68 79 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002CC81FF8190, 16 bytes long.
Data: <@y > 40 79 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CC81FF2AE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002CC81FF8140, 16 bytes long.
Data: < y > 18 79 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002CC81FF8500, 16 bytes long.
Data: < x > F0 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CC81FF7B50, 16 bytes long.
Data: < x > C8 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CC81FF7D80, 16 bytes long.
Data: < x > A0 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CC81FF0280, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002CC81FF7F10, 16 bytes long.
Data: <Hr > 48 72 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CC81FF26C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002CC81FF7BF0, 16 bytes long.
Data: < r > 20 72 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CC81FF8280, 16 bytes long.
Data: < q > F8 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CC81FF7C40, 16 bytes long.
Data: < q > D0 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CC81FF80F0, 16 bytes long.
Data: < q > A8 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CC81FF89B0, 16 bytes long.
Data: < q > 80 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CC81FF7BA0, 16 bytes long.
Data: <Xq > 58 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CC81FF24E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002CC81FF7D30, 16 bytes long.
Data: <0q > 30 71 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CC81FF7130, 320 bytes long.
Data: <0} $ > 30 7D FF 81 CC 02 00 00 E0 24 FF 81 CC 02 00 00
{278} normal block at 0x000002CC81FF7C90, 16 bytes long.
Data: < x > 80 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CC81FF80A0, 16 bytes long.
Data: <Xx > 58 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CC81FF2660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002CC81FF83C0, 16 bytes long.
Data: <0x > 30 78 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CC81FF20C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002CC81FF7B00, 16 bytes long.
Data: <xw > 78 77 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CC81FF8960, 16 bytes long.
Data: <Pw > 50 77 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CC81FF7FB0, 16 bytes long.
Data: <(w > 28 77 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CC81FF8730, 16 bytes long.
Data: < w > 00 77 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CC81FF35B0, 16 bytes long.
Data: < v > D8 76 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CC81FF2F70, 16 bytes long.
Data: < v > B0 76 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CC81FF2ED0, 16 bytes long.
Data: < > E0 FF FE 81 CC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CC81FEFFE0, 40 bytes long.
Data: < . s > D0 2E FF 81 CC 02 00 00 D0 73 FF 81 CC 02 00 00
{264} normal block at 0x000002CC81FF2E30, 16 bytes long.
Data: < v > 90 76 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CC81FF2F20, 16 bytes long.
Data: <hv > 68 76 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CC81FF29C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002CC81FF3010, 16 bytes long.
Data: <@v > 40 76 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CC81FF7640, 992 bytes long.
Data: < 0 ) > 10 30 FF 81 CC 02 00 00 C0 29 FF 81 CC 02 00 00
{96} normal block at 0x000002CC81FF2300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002CC81FF2D40, 16 bytes long.
Data: < > 10 02 FF 81 CC 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002CC81FF0210, 40 bytes long.
Data: <@- # > 40 2D FF 81 CC 02 00 00 00 23 FF 81 CC 02 00 00
{73} normal block at 0x000002CC81FF33D0, 16 bytes long.
Data: < C > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002CC81FF2CF0, 16 bytes long.
Data: <@ C > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CC81FF3470, 16 bytes long.
Data: < W C > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CC81FF3A60, 16 bytes long.
Data: < W C > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CC81FF2CA0, 16 bytes long.
Data: <P C > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CC81FF3830, 16 bytes long.
Data: <0 C > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CC81FF31F0, 16 bytes long.
Data: < C > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CC81FF3790, 16 bytes long.
Data: < C > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CC81FF3600, 16 bytes long.
Data: <p C > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CC81FF37E0, 16 bytes long.
Data: < C > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra