Task 38600265
| Name | MCL1_A06_A04_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND9065_0 |
| Workunit | 31555017 |
| Created | 9 Apr 2026, 1:50:02 UTC |
| Sent | 9 Apr 2026, 1:50:03 UTC |
| Report deadline | 14 Apr 2026, 1:50:03 UTC |
| Received | 9 Apr 2026, 6:39:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 577462 |
| Run time | 4 hours 15 min 12 sec |
| CPU time | 3 hours 41 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,884.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 424.60 MB |
| Peak swap size | 1.92 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:26:22 (15496): wrapper (7.9.26016): starting
04:26:22 (15496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
04:26:26 (15496): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:26:26 (15496): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:39:14 (15496): C:/Windows/system32/cmd.exe exited; CPU time 13302.500000
08:39:14 (15496): 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: 222428323 bytes.
Dumping objects ->
{3835251} normal block at 0x0000019384A51090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x0000019384A50CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000019384A50DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000019384A51170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000019384A50C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x0000019384AFAE40, 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 0x0000019383076E60, 8 bytes long.
Data: < „“ > 00 00 90 84 93 01 00 00
{3833951} normal block at 0x0000019383076500, 8 bytes long.
Data: < g¹„“ > 20 67 B9 84 93 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019383080AF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019383081A30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000019383081F40, 16 bytes long.
Data: <È3 ƒ“ > C8 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019383082260, 16 bytes long.
Data: < 3 ƒ“ > A0 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001938307CB10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000019383081E50, 16 bytes long.
Data: <x3 ƒ“ > 78 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019383082A80, 16 bytes long.
Data: <P3 ƒ“ > 50 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019383082940, 16 bytes long.
Data: <(3 ƒ“ > 28 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000193830828F0, 16 bytes long.
Data: < 3 ƒ“ > 00 33 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001938307B3F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000019383082530, 16 bytes long.
Data: <È ƒ“ > C8 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001938307CE70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000019383081BD0, 16 bytes long.
Data: <  ƒ“ > A0 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019383081D10, 16 bytes long.
Data: <x ƒ“ > 78 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019383082300, 16 bytes long.
Data: <P ƒ“ > 50 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000193830828A0, 16 bytes long.
Data: <( ƒ“ > 28 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019383082210, 16 bytes long.
Data: < ƒ“ > 00 19 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019383082A30, 16 bytes long.
Data: <Ø ƒ“ > D8 18 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001938307CA50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000019383081D60, 16 bytes long.
Data: <° ƒ“ > B0 18 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000193830818B0, 320 bytes long.
Data: <` ƒ“ PÊ ƒ“ > 60 1D 08 83 93 01 00 00 50 CA 07 83 93 01 00 00
{271} normal block at 0x00000193830821C0, 16 bytes long.
Data: <à2 ƒ“ > E0 32 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000193830826C0, 16 bytes long.
Data: <¸2 ƒ“ > B8 32 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001938307C750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000019383081B30, 16 bytes long.
Data: < 2 ƒ“ > 90 32 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001938307C7B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000019383082170, 16 bytes long.
Data: <Ø1 ƒ“ > D8 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019383082850, 16 bytes long.
Data: <°1 ƒ“ > B0 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019383082710, 16 bytes long.
Data: < 1 ƒ“ > 88 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000193830820D0, 16 bytes long.
Data: <`1 ƒ“ > 60 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019383082800, 16 bytes long.
Data: <81 ƒ“ > 38 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019383081F90, 16 bytes long.
Data: < 1 ƒ“ > 10 31 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019383082620, 16 bytes long.
Data: < ¯ ƒ“ > 20 AF 07 83 93 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001938307AF20, 40 bytes long.
Data: < & ƒ“ @®¯„“ > 20 26 08 83 93 01 00 00 40 AE AF 84 93 01 00 00
{257} normal block at 0x00000193830829E0, 16 bytes long.
Data: <ð0 ƒ“ > F0 30 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000193830823A0, 16 bytes long.
Data: <È0 ƒ“ > C8 30 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001938307CFF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000019383082080, 16 bytes long.
Data: < 0 ƒ“ > A0 30 08 83 93 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000193830830A0, 992 bytes long.
Data: < ƒ“ ðÏ ƒ“ > 80 20 08 83 93 01 00 00 F0 CF 07 83 93 01 00 00
{89} normal block at 0x000001938307C4B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000193830763C0, 16 bytes long.
Data: <@® ƒ“ > 40 AE 07 83 93 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001938307AE40, 40 bytes long.
Data: <Àc ƒ“ °Ä ƒ“ > C0 63 07 83 93 01 00 00 B0 C4 07 83 93 01 00 00
{66} normal block at 0x0000019383076D70, 16 bytes long.
Data: < ê*º÷ > 80 EA 2A BA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019383076CD0, 16 bytes long.
Data: <@é*º÷ > 40 E9 2A BA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019383076320, 16 bytes long.
Data: <øW'º÷ > F8 57 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019383076C80, 16 bytes long.
Data: <ØW'º÷ > D8 57 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000193830762D0, 16 bytes long.
Data: <P 'º÷ > 50 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019383076B90, 16 bytes long.
Data: <0 'º÷ > 30 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019383076690, 16 bytes long.
Data: <à 'º÷ > E0 02 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019383076780, 16 bytes long.
Data: < 'º÷ > 10 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019383076280, 16 bytes long.
Data: <p 'º÷ > 70 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000193830766E0, 16 bytes long.
Data: < À%º÷ > 18 C0 25 BA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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