Task 38641098
| Name | p38_3_A27_A17_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND4646_0 |
| Workunit | 31588333 |
| Created | 2 May 2026, 6:19:41 UTC |
| Sent | 2 May 2026, 6:19:55 UTC |
| Report deadline | 7 May 2026, 6:19:55 UTC |
| Received | 2 May 2026, 20:03:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629577 |
| Run time | 4 hours 5 min 41 sec |
| CPU time | 3 hours 59 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 735.63 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:58:51 (38284): wrapper (7.9.26016): starting
11:58:51 (38284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
11:58:52 (38284): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:52 (38284): 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
16:03:26 (38284): C:/Windows/system32/cmd.exe exited; CPU time 14375.390625
16:03:26 (38284): 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: 341101093 bytes.
Dumping objects ->
{3835547} normal block at 0x000001BAF30865D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835536} normal block at 0x000001BAF3086560, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835525} normal block at 0x000001BAF30869C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835514} normal block at 0x000001BAF3086B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835503} normal block at 0x000001BAF3086B10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835472} normal block at 0x000001BAF4E45F90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x000001BAF4E60220, 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) : {3835458} normal block at 0x000001BAF307E5A0, 8 bytes long.
Data: < Hóº > 00 00 48 F3 BA 01 00 00
{3834685} normal block at 0x000001BAF4E60850, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001BAF307E910, 8 bytes long.
Data: <ÀJêôº > C0 4A EA F4 BA 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BAF3071DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BAF3073260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001BAF3087590, 16 bytes long.
Data: <X óº > 58 80 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BAF3087220, 16 bytes long.
Data: <0 óº > 30 80 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BAF3080840, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001BAF30875E0, 16 bytes long.
Data: < óº > 08 80 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BAF3087B30, 16 bytes long.
Data: <à óº > E0 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BAF3087950, 16 bytes long.
Data: <¸ óº > B8 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BAF3087C70, 16 bytes long.
Data: < óº > 90 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BAF3086BF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001BAF3086F00, 16 bytes long.
Data: < í óº > 18 ED 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BAF30815C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001BAF3087040, 16 bytes long.
Data: <ðì óº > F0 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BAF30873B0, 16 bytes long.
Data: <Èì óº > C8 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BAF3087B80, 16 bytes long.
Data: < ì óº > A0 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BAF30878B0, 16 bytes long.
Data: <xì óº > 78 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BAF3087360, 16 bytes long.
Data: <Pì óº > 50 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BAF30879A0, 16 bytes long.
Data: <(ì óº > 28 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BAF3080B40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001BAF3086E60, 16 bytes long.
Data: < ì óº > 00 EC 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BAF306EC00, 320 bytes long.
Data: <`n óº @ óº > 60 6E 08 F3 BA 01 00 00 40 0B 08 F3 BA 01 00 00
{277} normal block at 0x000001BAF30872C0, 16 bytes long.
Data: <p óº > 70 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BAF3087540, 16 bytes long.
Data: <H óº > 48 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BAF3081260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001BAF3087130, 16 bytes long.
Data: < óº > 20 7F 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BAF3081680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001BAF3087CC0, 16 bytes long.
Data: <h~ óº > 68 7E 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BAF3087A90, 16 bytes long.
Data: <@~ óº > 40 7E 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BAF30870E0, 16 bytes long.
Data: < ~ óº > 18 7E 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BAF3086FF0, 16 bytes long.
Data: <ð} óº > F0 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BAF3086FA0, 16 bytes long.
Data: <È} óº > C8 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BAF3087A40, 16 bytes long.
Data: < } óº > A0 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BAF3087180, 16 bytes long.
Data: <@f óº > 40 66 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BAF3086640, 40 bytes long.
Data: < q óº _äôº > 80 71 08 F3 BA 01 00 00 90 5F E4 F4 BA 01 00 00
{263} normal block at 0x000001BAF3087860, 16 bytes long.
Data: < } óº > 80 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BAF3087270, 16 bytes long.
Data: <X} óº > 58 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BAF3081140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001BAF30879F0, 16 bytes long.
Data: <0} óº > 30 7D 08 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BAF3087D30, 992 bytes long.
Data: <ðy óº @ óº > F0 79 08 F3 BA 01 00 00 40 11 08 F3 BA 01 00 00
{95} normal block at 0x000001BAF3080C00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001BAF307ED20, 16 bytes long.
Data: <ÀÉ óº > C0 C9 06 F3 BA 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001BAF306C9C0, 40 bytes long.
Data: < í óº óº > 20 ED 07 F3 BA 01 00 00 00 0C 08 F3 BA 01 00 00
{72} normal block at 0x000001BAF307F400, 16 bytes long.
Data: < ê9Vö > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BAF307ECD0, 16 bytes long.
Data: <@é9Vö > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BAF307EAF0, 16 bytes long.
Data: <øW6Vö > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BAF307E820, 16 bytes long.
Data: <ØW6Vö > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BAF307E550, 16 bytes long.
Data: <P 6Vö > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BAF307EDC0, 16 bytes long.
Data: <0 6Vö > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BAF307F3B0, 16 bytes long.
Data: <à 6Vö > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BAF307F130, 16 bytes long.
Data: < 6Vö > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BAF307F450, 16 bytes long.
Data: <p 6Vö > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BAF307F310, 16 bytes long.
Data: < À4Vö > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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