Task 38637467
| Name | shp2_A05_A25_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND3497_0 |
| Workunit | 31585469 |
| Created | 29 Apr 2026, 16:36:05 UTC |
| Sent | 29 Apr 2026, 16:36:07 UTC |
| Report deadline | 4 May 2026, 16:36:07 UTC |
| Received | 30 Apr 2026, 14:02:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651977 |
| Run time | 5 hours 49 min 34 sec |
| CPU time | 5 hours 16 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 940.41 MB |
| Peak swap size | 13.48 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:12:55 (6476): wrapper (7.9.26016): starting
09:12:55 (6476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
09:12:57 (6476): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:12:57 (6476): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
16:01:39 (6476): C:/Windows/system32/cmd.exe exited; CPU time 18965.562500
16:01:39 (6476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 632924235 bytes.
Dumping objects ->
{3835245} normal block at 0x000001DBC3DA6350, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x000001DBC5B71CB0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x000001DBC5B71830, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x000001DBC5B716B0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x000001DBC5B70570, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x000001DBC3DA6200, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x000001DBC3DEF760, 140 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) : {3835156} normal block at 0x000001DBC3D9D590, 8 bytes long.
Data: < #ÄÛ > 00 00 23 C4 DB 01 00 00
{3834543} normal block at 0x000001DBC3DEDA20, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001DBC3D9D900, 8 bytes long.
Data: < ÕØÃÛ > 00 D5 D8 C3 DB 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001DBC3D911B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DBC3D91950, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001DBC3DA4FA0, 16 bytes long.
Data: < ^ÚÃÛ > 18 5E DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DBC3DA5540, 16 bytes long.
Data: <ð]ÚÃÛ > F0 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DBC3DA06F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001DBC3DA4AF0, 16 bytes long.
Data: <È]ÚÃÛ > C8 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DBC3DA4EB0, 16 bytes long.
Data: < ]ÚÃÛ > A0 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DBC3DA4730, 16 bytes long.
Data: <x]ÚÃÛ > 78 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DBC3DA4AA0, 16 bytes long.
Data: <P]ÚÃÛ > 50 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DBC3DA6660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001DBC3DA49B0, 16 bytes long.
Data: <8 ÙÃÛ > 38 05 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DBC3DA0E70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001DBC3DA5130, 16 bytes long.
Data: < ÙÃÛ > 10 05 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DBC3DA4A00, 16 bytes long.
Data: <è ÙÃÛ > E8 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DBC3DA54F0, 16 bytes long.
Data: <À ÙÃÛ > C0 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DBC3DA4FF0, 16 bytes long.
Data: < ÙÃÛ > 98 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DBC3DA4BE0, 16 bytes long.
Data: <p ÙÃÛ > 70 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DBC3DA5310, 16 bytes long.
Data: <H ÙÃÛ > 48 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DBC3DA0690, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001DBC3DA4F50, 16 bytes long.
Data: < ÙÃÛ > 20 04 D9 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DBC3D90420, 320 bytes long.
Data: <POÚÃÛ ÚÃÛ > 50 4F DA C3 DB 01 00 00 90 06 DA C3 DB 01 00 00
{266} normal block at 0x000001DBC3DA4960, 16 bytes long.
Data: <0]ÚÃÛ > 30 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DBC3DA4910, 16 bytes long.
Data: < ]ÚÃÛ > 08 5D DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DBC3DA1230, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001DBC3DA4E60, 16 bytes long.
Data: <à\ÚÃÛ > E0 5C DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DBC3DA0C30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001DBC3DA4B90, 16 bytes long.
Data: <(\ÚÃÛ > 28 5C DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DBC3DA54A0, 16 bytes long.
Data: < \ÚÃÛ > 00 5C DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DBC3DA47D0, 16 bytes long.
Data: <Ø[ÚÃÛ > D8 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DBC3DA4E10, 16 bytes long.
Data: <°[ÚÃÛ > B0 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DBC3DA5630, 16 bytes long.
Data: < [ÚÃÛ > 88 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DBC3DA4D70, 16 bytes long.
Data: <`[ÚÃÛ > 60 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DBC3DA5220, 16 bytes long.
Data: < âØÃÛ > 80 E2 D8 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001DBC3D8E280, 40 bytes long.
Data: < RÚÃÛ bÚÃÛ > 20 52 DA C3 DB 01 00 00 00 62 DA C3 DB 01 00 00
{252} normal block at 0x000001DBC3DA4A50, 16 bytes long.
Data: <@[ÚÃÛ > 40 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001DBC3DA5450, 16 bytes long.
Data: < [ÚÃÛ > 18 5B DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001DBC3DA0630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001DBC3DA4820, 16 bytes long.
Data: <ðZÚÃÛ > F0 5A DA C3 DB 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001DBC3DA5AF0, 992 bytes long.
Data: < HÚÃÛ 0 ÚÃÛ > 20 48 DA C3 DB 01 00 00 30 06 DA C3 DB 01 00 00
{84} normal block at 0x000001DBC3DA0810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001DBC3D9CFA0, 16 bytes long.
Data: <0ÚØÃÛ > 30 DA D8 C3 DB 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001DBC3D8DA30, 40 bytes long.
Data: < ÏÙÃÛ ÚÃÛ > A0 CF D9 C3 DB 01 00 00 10 08 DA C3 DB 01 00 00
{61} normal block at 0x000001DBC3D9D040, 16 bytes long.
Data: < êŒ+ö > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DBC3D9CF00, 16 bytes long.
Data: <@éŒ+ö > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DBC3D9CFF0, 16 bytes long.
Data: <øW‰+ö > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DBC3D9D360, 16 bytes long.
Data: <ØW‰+ö > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DBC3D9D9F0, 16 bytes long.
Data: <P ‰+ö > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001DBC3D9D9A0, 16 bytes long.
Data: <0 ‰+ö > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001DBC3D9D4A0, 16 bytes long.
Data: <à ‰+ö > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001DBC3D9D4F0, 16 bytes long.
Data: < ‰+ö > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001DBC3D9CE60, 16 bytes long.
Data: <p ‰+ö > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001DBC3D9D8B0, 16 bytes long.
Data: < À‡+ö > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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