Task 38614619
| Name | hif2a_2_A18_A22_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND9398_0 |
| Workunit | 31566980 |
| Created | 17 Apr 2026, 13:41:42 UTC |
| Sent | 17 Apr 2026, 13:47:52 UTC |
| Report deadline | 22 Apr 2026, 13:47:52 UTC |
| Received | 17 Apr 2026, 21:54:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 3 hours 6 min 50 sec |
| CPU time | 2 hours 56 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 470.63 MB |
| Peak swap size | 9.49 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:48:33 (28920): wrapper (7.9.26016): starting
20:48:33 (28920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
20:48:34 (28920): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:48:34 (28920): 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.
tar: run.log: file changed as we read it
23:53:55 (28920): C:/Windows/system32/cmd.exe exited; CPU time 10564.781250
23:53:55 (28920): 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: 292374165 bytes.
Dumping objects ->
{3835226} normal block at 0x000001C0D92A2F50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001C0D92A3570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001C0D92A2B60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000001C0D92A2850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001C0D92A2D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x000001C0D741E3C0, 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) : {3835138} normal block at 0x000001C0D73EE700, 8 bytes long.
Data: < Ž×À > 00 00 8E D7 C0 01 00 00
{3833985} normal block at 0x000001C0D73EE7F0, 8 bytes long.
Data: <p—4ÙÀ > 70 97 34 D9 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001C0D73EAAF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001C0D73EB440, 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 0x000001C0D73FAFE0, 16 bytes long.
Data: <x¸?×À > 78 B8 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C0D73FAF90, 16 bytes long.
Data: <P¸?×À > 50 B8 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001C0D73F6B60, 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 0x000001C0D73FAA90, 16 bytes long.
Data: <(¸?×À > 28 B8 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C0D73FA7C0, 16 bytes long.
Data: < ¸?×À > 00 B8 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C0D73FB3A0, 16 bytes long.
Data: <Ø·?×À > D8 B7 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C0D73FB440, 16 bytes long.
Data: <°·?×À > B0 B7 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C0D73F8350, 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 0x000001C0D73FA8B0, 16 bytes long.
Data: <H$>×À > 48 24 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C0D73F6B00, 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 0x000001C0D73FAF40, 16 bytes long.
Data: < $>×À > 20 24 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C0D73FAB80, 16 bytes long.
Data: <ø#>×À > F8 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C0D73FAEA0, 16 bytes long.
Data: <Ð#>×À > D0 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C0D73FB3F0, 16 bytes long.
Data: <¨#>×À > A8 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C0D73FA770, 16 bytes long.
Data: < #>×À > 80 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0D73FADB0, 16 bytes long.
Data: <X#>×À > 58 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C0D73F6AA0, 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 0x000001C0D73FA860, 16 bytes long.
Data: <0#>×À > 30 23 3E D7 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0D73E2330, 320 bytes long.
Data: <`¨?×À  j?×À > 60 A8 3F D7 C0 01 00 00 A0 6A 3F D7 C0 01 00 00
{288} normal block at 0x000001C0D73FAE00, 16 bytes long.
Data: < ·?×À > 90 B7 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C0D73FA590, 16 bytes long.
Data: <h·?×À > 68 B7 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C0D73F70A0, 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 0x000001C0D73FAAE0, 16 bytes long.
Data: <@·?×À > 40 B7 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C0D73F65C0, 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 0x000001C0D73FA950, 16 bytes long.
Data: < ¶?×À > 88 B6 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0D73FA6D0, 16 bytes long.
Data: <`¶?×À > 60 B6 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0D73FB120, 16 bytes long.
Data: <8¶?×À > 38 B6 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C0D73FAD60, 16 bytes long.
Data: < ¶?×À > 10 B6 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0D73FA720, 16 bytes long.
Data: <èµ?×À > E8 B5 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C0D73FAE50, 16 bytes long.
Data: <Àµ?×À > C0 B5 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0D73FB030, 16 bytes long.
Data: < }?×À > A0 7D 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0D73F7DA0, 40 bytes long.
Data: <0°?×À ÀãA×À > 30 B0 3F D7 C0 01 00 00 C0 E3 41 D7 C0 01 00 00
{274} normal block at 0x000001C0D73FAA40, 16 bytes long.
Data: < µ?×À > A0 B5 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C0D73FB350, 16 bytes long.
Data: <xµ?×À > 78 B5 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0D73F67A0, 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 0x000001C0D73FAD10, 16 bytes long.
Data: <Pµ?×À > 50 B5 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0D73FB550, 992 bytes long.
Data: < ­?×À  g?×À > 10 AD 3F D7 C0 01 00 00 A0 67 3F D7 C0 01 00 00
{106} normal block at 0x000001C0D73F6740, 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 0x000001C0D73EED90, 16 bytes long.
Data: < ‚?×À > 00 82 3F D7 C0 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001C0D73F8200, 40 bytes long.
Data: < í>×À @g?×À > 90 ED 3E D7 C0 01 00 00 40 67 3F D7 C0 01 00 00
{83} normal block at 0x000001C0D73EF240, 16 bytes long.
Data: < êòiö > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C0D73EF150, 16 bytes long.
Data: <@éòiö > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C0D73EED40, 16 bytes long.
Data: <øWïiö > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C0D73EE4D0, 16 bytes long.
Data: <ØWïiö > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C0D73EE750, 16 bytes long.
Data: <P ïiö > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001C0D73EEAC0, 16 bytes long.
Data: <0 ïiö > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C0D73EF1A0, 16 bytes long.
Data: <à ïiö > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C0D73EEF70, 16 bytes long.
Data: < ïiö > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C0D73EE6B0, 16 bytes long.
Data: <p ïiö > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C0D73EE480, 16 bytes long.
Data: < Àíiö > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra