Task 38618668
| Name | p38_2_A32_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9753_1 |
| Workunit | 31567980 |
| Created | 18 Apr 2026, 14:42:22 UTC |
| Sent | 18 Apr 2026, 14:42:55 UTC |
| Report deadline | 23 Apr 2026, 14:42:55 UTC |
| Received | 18 Apr 2026, 20:44:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638067 |
| Run time | 5 hours 51 min 53 sec |
| CPU time | 5 hours 43 min 7 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 | 754.17 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:53:23 (38200): wrapper (7.9.26016): starting
16:53:23 (38200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
16:53:24 (38200): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:53:24 (38200): 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
22:44:15 (38200): C:/Windows/system32/cmd.exe exited; CPU time 20587.312500
22:44:15 (38200): 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: 401703173 bytes.
Dumping objects ->
{3835630} normal block at 0x000001E9D9C4AED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835619} normal block at 0x000001E9D9C4B250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835608} normal block at 0x000001E9D9C4B170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835597} normal block at 0x000001E9D9C4AF40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835586} normal block at 0x000001E9D9C4BBF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835555} normal block at 0x000001E9DB9FBA10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835544} normal block at 0x000001E9DBA11430, 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) : {3835541} normal block at 0x000001E9D9C1BDA0, 8 bytes long.
Data: < Úé > 00 00 0E DA E9 01 00 00
{3834759} normal block at 0x000001E9DBA11380, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833985} normal block at 0x000001E9D9C1B440, 8 bytes long.
Data: < âÀÙé > 00 E2 C0 D9 E9 01 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001E9D9C11730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001E9D9C13070, 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 0x000001E9D9C28810, 16 bytes long.
Data: < ŒÂÙé > 98 8C C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001E9D9C28090, 16 bytes long.
Data: <pŒÂÙé > 70 8C C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001E9D9C20FC0, 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 0x000001E9D9C282C0, 16 bytes long.
Data: <HŒÂÙé > 48 8C C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001E9D9C283B0, 16 bytes long.
Data: < ŒÂÙé > 20 8C C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001E9D9C28040, 16 bytes long.
Data: <ø‹ÂÙé > F8 8B C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E9D9C27FF0, 16 bytes long.
Data: <ЋÂÙé > D0 8B C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001E9D9C21800, 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 0x000001E9D9C27FA0, 16 bytes long.
Data: < ÁÙé > 18 09 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E9D9C20DE0, 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 0x000001E9D9C281D0, 16 bytes long.
Data: <ð ÁÙé > F0 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E9D9C27F50, 16 bytes long.
Data: <È ÁÙé > C8 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E9D9C27C30, 16 bytes long.
Data: <  ÁÙé > A0 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E9D9C28400, 16 bytes long.
Data: <x ÁÙé > 78 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E9D9C27C80, 16 bytes long.
Data: <P ÁÙé > 50 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E9D9C28310, 16 bytes long.
Data: <( ÁÙé > 28 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E9D9C204E0, 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 0x000001E9D9C27F00, 16 bytes long.
Data: < ÁÙé > 00 08 C1 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E9D9C10800, 320 bytes long.
Data: < ÂÙé à ÂÙé > 00 7F C2 D9 E9 01 00 00 E0 04 C2 D9 E9 01 00 00
{288} normal block at 0x000001E9D9C27EB0, 16 bytes long.
Data: <°‹ÂÙé > B0 8B C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E9D9C28270, 16 bytes long.
Data: < ‹ÂÙé > 88 8B C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E9D9C20480, 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 0x000001E9D9C27AF0, 16 bytes long.
Data: <`‹ÂÙé > 60 8B C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E9D9C21020, 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 0x000001E9D9C28680, 16 bytes long.
Data: <¨ŠÂÙé > A8 8A C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E9D9C280E0, 16 bytes long.
Data: < ŠÂÙé > 80 8A C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E9D9C27E10, 16 bytes long.
Data: <XŠÂÙé > 58 8A C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E9D9C28180, 16 bytes long.
Data: <0ŠÂÙé > 30 8A C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E9D9C27DC0, 16 bytes long.
Data: < ŠÂÙé > 08 8A C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E9D9C27AA0, 16 bytes long.
Data: <à‰ÂÙé > E0 89 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E9D9C27A50, 16 bytes long.
Data: <  ÂÙé > A0 13 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E9D9C213A0, 40 bytes long.
Data: <PzÂÙé ºŸÛé > 50 7A C2 D9 E9 01 00 00 10 BA 9F DB E9 01 00 00
{274} normal block at 0x000001E9D9C28720, 16 bytes long.
Data: <À‰ÂÙé > C0 89 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E9D9C27D20, 16 bytes long.
Data: < ‰ÂÙé > 98 89 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E9D9C20A80, 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 0x000001E9D9C28360, 16 bytes long.
Data: <p‰ÂÙé > 70 89 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E9D9C28970, 992 bytes long.
Data: <`ƒÂÙé ÂÙé > 60 83 C2 D9 E9 01 00 00 80 0A C2 D9 E9 01 00 00
{106} normal block at 0x000001E9D9C20F60, 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 0x000001E9D9C1BB20, 16 bytes long.
Data: <P ÂÙé > 50 19 C2 D9 E9 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001E9D9C21950, 40 bytes long.
Data: < »ÁÙé ` ÂÙé > 20 BB C1 D9 E9 01 00 00 60 0F C2 D9 E9 01 00 00
{83} normal block at 0x000001E9D9C1BAD0, 16 bytes long.
Data: < ê$7ö > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001E9D9C1BA30, 16 bytes long.
Data: <@é$7ö > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001E9D9C1BA80, 16 bytes long.
Data: <øW!7ö > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001E9D9C1BB70, 16 bytes long.
Data: <ØW!7ö > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001E9D9C1B3A0, 16 bytes long.
Data: <P !7ö > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001E9D9C1B350, 16 bytes long.
Data: <0 !7ö > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001E9D9C1B710, 16 bytes long.
Data: <à !7ö > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001E9D9C1C0C0, 16 bytes long.
Data: < !7ö > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E9D9C1BDF0, 16 bytes long.
Data: <p !7ö > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E9D9C1C1B0, 16 bytes long.
Data: < À 7ö > 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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