Task 38623010
| Name | HIF2A_2_A20_A19_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND1820_0 |
| Workunit | 31573688 |
| Created | 21 Apr 2026, 3:43:36 UTC |
| Sent | 21 Apr 2026, 3:43:40 UTC |
| Report deadline | 26 Apr 2026, 3:43:40 UTC |
| Received | 21 Apr 2026, 18:45:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638067 |
| Run time | 2 hours 55 min 27 sec |
| CPU time | 2 hours 52 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,125.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 515.65 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:51:51 (37096): wrapper (7.9.26016): starting
05:51:51 (37096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
05:51:52 (37096): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:52 (37096): 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\0\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\0\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) : {3835541} normal block at 0x000002A91CAAB7C0, 8 bytes long.
Data: < > 00 00 A8 1C A9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000002A91CA9E200, 1080 bytes long.
Data: <@ > 40 9C 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002A91CAA1830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:00:00 (3764): wrapper (7.9.26016): starting
20:00:00 (3764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:44:48 (3764): C:/Windows/system32/cmd.exe exited; CPU time 2644.187500
20:44:48 (3764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 59880968 bytes.
Dumping objects ->
{1963} normal block at 0x000001F7B5481800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1952} normal block at 0x000001F7B54816B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1941} normal block at 0x000001F7B5481560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1930} normal block at 0x000001F7B54814F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1919} normal block at 0x000001F7B54813A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1888} normal block at 0x000001F7B546FDA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001F7B54877D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1874} normal block at 0x000001F7B5488310, 8 bytes long.
Data: < D > 00 00 44 B5 F7 01 00 00
{1092} normal block at 0x000001F7B5487890, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{318} normal block at 0x000001F7B5487B90, 8 bytes long.
Data: <PsH > 50 73 48 B5 F7 01 00 00
{309} normal block at 0x000001F7B5472D10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000001F7B5488270, 16 bytes long.
Data: < H > 98 8C 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001F7B54879B0, 16 bytes long.
Data: <p H > 70 8C 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001F7B5480DE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000001F7B5488810, 16 bytes long.
Data: <H H > 48 8C 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001F7B5488220, 16 bytes long.
Data: < H > 20 8C 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001F7B5487C80, 16 bytes long.
Data: < H > F8 8B 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001F7B54882C0, 16 bytes long.
Data: < H > D0 8B 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F7B5481480, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000001F7B54881D0, 16 bytes long.
Data: < G > 18 09 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F7B5480A20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000001F7B5488180, 16 bytes long.
Data: < G > F0 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F7B5488130, 16 bytes long.
Data: < G > C8 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F7B5488720, 16 bytes long.
Data: < G > A0 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F7B5488860, 16 bytes long.
Data: <x G > 78 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F7B54880E0, 16 bytes long.
Data: <P G > 50 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F7B54886D0, 16 bytes long.
Data: <( G > 28 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F7B5480960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000001F7B5487D70, 16 bytes long.
Data: < G > 00 08 47 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F7B5470800, 320 bytes long.
Data: <p}H ` H > 70 7D 48 B5 F7 01 00 00 60 09 48 B5 F7 01 00 00
{288} normal block at 0x000001F7B5488630, 16 bytes long.
Data: < H > B0 8B 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F7B54887C0, 16 bytes long.
Data: < H > 88 8B 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F7B5480CC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000001F7B54885E0, 16 bytes long.
Data: <` H > 60 8B 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F7B5480D20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000001F7B5488040, 16 bytes long.
Data: < H > A8 8A 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F7B5487B40, 16 bytes long.
Data: < H > 80 8A 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F7B5488540, 16 bytes long.
Data: <X H > 58 8A 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F7B5488900, 16 bytes long.
Data: <0 H > 30 8A 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F7B5488770, 16 bytes long.
Data: < H > 08 8A 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F7B5487D20, 16 bytes long.
Data: < H > E0 89 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F7B5487E60, 16 bytes long.
Data: < H > 10 14 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F7B5481410, 40 bytes long.
Data: <`~H F > 60 7E 48 B5 F7 01 00 00 A0 FD 46 B5 F7 01 00 00
{274} normal block at 0x000001F7B54888B0, 16 bytes long.
Data: < H > C0 89 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F7B5488590, 16 bytes long.
Data: < H > 98 89 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F7B5480C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000001F7B5488090, 16 bytes long.
Data: <p H > 70 89 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F7B5488970, 992 bytes long.
Data: < H ` H > 90 80 48 B5 F7 01 00 00 60 0C 48 B5 F7 01 00 00
{106} normal block at 0x000001F7B5480F60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000001F7B547B6C0, 16 bytes long.
Data: <P H > 50 12 48 B5 F7 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001F7B5481250, 40 bytes long.
Data: < G ` H > C0 B6 47 B5 F7 01 00 00 60 0F 48 B5 F7 01 00 00
{83} normal block at 0x000001F7B547BB70, 16 bytes long.
Data: < $7 > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001F7B547B440, 16 bytes long.
Data: <@ $7 > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001F7B547C200, 16 bytes long.
Data: < W!7 > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001F7B547B490, 16 bytes long.
Data: < W!7 > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001F7B547C1B0, 16 bytes long.
Data: <P !7 > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001F7B547B620, 16 bytes long.
Data: <0 !7 > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001F7B547BF30, 16 bytes long.
Data: < !7 > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001F7B547C020, 16 bytes long.
Data: < !7 > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F7B547BE90, 16 bytes long.
Data: <p !7 > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F7B547C160, 16 bytes long.
Data: < 7 > 18 C0 1F 37 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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