Task 38625670
| Name | cdk8_A07_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9219_0 |
| Workunit | 31575839 |
| Created | 23 Apr 2026, 22:20:05 UTC |
| Sent | 23 Apr 2026, 22:20:11 UTC |
| Report deadline | 28 Apr 2026, 22:20:11 UTC |
| Received | 24 Apr 2026, 12:13:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 580989 |
| Run time | 5 hours 50 min 42 sec |
| CPU time | 5 hours 37 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,002.54 MB |
| Peak swap size | 13.36 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:23:05 (14844): wrapper (7.9.26016): starting
08:23:05 (14844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
08:23:07 (14844): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:07 (14844): 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\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:\ProgramData\BOINC\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
14:12:57 (14844): C:/Windows/system32/cmd.exe exited; CPU time 20240.921875
14:12:57 (14844): 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: 278887189 bytes.
Dumping objects ->
{3835250} normal block at 0x00000274BFFD14F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x00000274BFFD1090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x00000274BFFD0ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x00000274BFFD0D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x00000274BFFD0A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x00000274C007BE70, 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) : {3835162} normal block at 0x00000274BE366C00, 8 bytes long.
Data: < è¿t > 00 00 E8 BF 74 02 00 00
{3833957} normal block at 0x00000274BE366D40, 8 bytes long.
Data: <påD¾t > 70 E5 44 BE 74 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000274BE3715A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000274BE3724E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000274BE372D60, 16 bytes long.
Data: <È<7¾t > C8 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000274BE372D10, 16 bytes long.
Data: < <7¾t > A0 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000274BE36C190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000274BE373170, 16 bytes long.
Data: <x<7¾t > 78 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000274BE373120, 16 bytes long.
Data: <P<7¾t > 50 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000274BE372CC0, 16 bytes long.
Data: <(<7¾t > 28 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000274BE372C70, 16 bytes long.
Data: < <7¾t > 00 3C 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000274BE36D1A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000274BE372C20, 16 bytes long.
Data: <x$7¾t > 78 24 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000274BE36C5B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000274BE3729F0, 16 bytes long.
Data: <P$7¾t > 50 24 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000274BE372810, 16 bytes long.
Data: <($7¾t > 28 24 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000274BE372BD0, 16 bytes long.
Data: < $7¾t > 00 24 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000274BE3729A0, 16 bytes long.
Data: <Ø#7¾t > D8 23 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000274BE372720, 16 bytes long.
Data: <°#7¾t > B0 23 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000274BE372B80, 16 bytes long.
Data: < #7¾t > 88 23 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000274BE36C0D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000274BE372B30, 16 bytes long.
Data: <`#7¾t > 60 23 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000274BE372360, 320 bytes long.
Data: <0+7¾t ÐÀ6¾t > 30 2B 37 BE 74 02 00 00 D0 C0 36 BE 74 02 00 00
{274} normal block at 0x00000274BE372680, 16 bytes long.
Data: <à;7¾t > E0 3B 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000274BE3725E0, 16 bytes long.
Data: <¸;7¾t > B8 3B 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000274BE36BB90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000274BE373530, 16 bytes long.
Data: < ;7¾t > 90 3B 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000274BE36C010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000274BE3728B0, 16 bytes long.
Data: <Ø:7¾t > D8 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000274BE373080, 16 bytes long.
Data: <°:7¾t > B0 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000274BE3734E0, 16 bytes long.
Data: < :7¾t > 88 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000274BE373030, 16 bytes long.
Data: <`:7¾t > 60 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000274BE372FE0, 16 bytes long.
Data: <8:7¾t > 38 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000274BE3733F0, 16 bytes long.
Data: < :7¾t > 10 3A 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000274BE372A90, 16 bytes long.
Data: <pÖ6¾t > 70 D6 36 BE 74 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000274BE36D670, 40 bytes long.
Data: < *7¾t p¾ Àt > 90 2A 37 BE 74 02 00 00 70 BE 07 C0 74 02 00 00
{260} normal block at 0x00000274BE372770, 16 bytes long.
Data: <ð97¾t > F0 39 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000274BE372AE0, 16 bytes long.
Data: <È97¾t > C8 39 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000274BE36BFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000274BE372950, 16 bytes long.
Data: < 97¾t > A0 39 37 BE 74 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000274BE3739A0, 992 bytes long.
Data: <P)7¾t °¿6¾t > 50 29 37 BE 74 02 00 00 B0 BF 36 BE 74 02 00 00
{92} normal block at 0x00000274BE36BA10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000274BE3671F0, 16 bytes long.
Data: <0Ñ6¾t > 30 D1 36 BE 74 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000274BE36D130, 40 bytes long.
Data: <ðq6¾t º6¾t > F0 71 36 BE 74 02 00 00 10 BA 36 BE 74 02 00 00
{69} normal block at 0x00000274BE367150, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000274BE367740, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000274BE366DE0, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000274BE366D90, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000274BE367330, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000274BE366E80, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000274BE367470, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000274BE367100, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000274BE367600, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000274BE366ED0, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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