Task 38614161
| Name | MCL1_A41_A06_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND1742_0 |
| Workunit | 31566545 |
| Created | 17 Apr 2026, 9:44:31 UTC |
| Sent | 17 Apr 2026, 9:44:36 UTC |
| Report deadline | 22 Apr 2026, 9:44:36 UTC |
| Received | 17 Apr 2026, 12:48:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619891 |
| Run time | 2 hours 51 min 35 sec |
| CPU time | 2 hours 51 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,318.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 498.55 MB |
| Peak swap size | 11.05 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:46:21 (5676): wrapper (7.9.26016): starting
03:46:21 (5676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
03:46:23 (5676): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:46:23 (5676): 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\25\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\25\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
06:48:35 (5676): C:/Windows/system32/cmd.exe exited; CPU time 10295.656250
06:48:35 (5676): 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: 253141517 bytes.
Dumping objects ->
{3835292} normal block at 0x000001B5CAAC0860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001B5CAAC0780, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x000001B5CAAC0940, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835259} normal block at 0x000001B5C8495580, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001B5C8495510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835217} normal block at 0x000001B5CA9B1250, 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) : {3835204} normal block at 0x000001B5C848A0B0, 8 bytes long.
Data: < Bȵ > 00 00 42 C8 B5 01 00 00
{3833997} normal block at 0x000001B5C848A240, 8 bytes long.
Data: < ñ«Êµ > 00 F1 AB CA B5 01 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000001B5C84819C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x000001B5C848C0A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{314} normal block at 0x000001B5C84988D0, 16 bytes long.
Data: <x•Iȵ > 78 95 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x000001B5C8498830, 16 bytes long.
Data: <P•Iȵ > 50 95 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001B5C84969F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{311} normal block at 0x000001B5C8498740, 16 bytes long.
Data: <(•Iȵ > 28 95 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001B5C8498650, 16 bytes long.
Data: < •Iȵ > 00 95 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001B5C8498B50, 16 bytes long.
Data: <ؔIȵ > D8 94 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001B5C8498BA0, 16 bytes long.
Data: <°”Iȵ > B0 94 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001B5C84956D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{306} normal block at 0x000001B5C8498880, 16 bytes long.
Data: <8 Hȵ > 38 11 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001B5C8496B10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{304} normal block at 0x000001B5C8498CE0, 16 bytes long.
Data: < Hȵ > 10 11 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001B5C8498C40, 16 bytes long.
Data: <è Hȵ > E8 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B5C8498150, 16 bytes long.
Data: <À Hȵ > C0 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B5C8498600, 16 bytes long.
Data: < Hȵ > 98 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B5C8498560, 16 bytes long.
Data: <p Hȵ > 70 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B5C8498920, 16 bytes long.
Data: <H Hȵ > 48 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B5C8496A50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{296} normal block at 0x000001B5C8498F60, 16 bytes long.
Data: < Hȵ > 20 10 48 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B5C8481020, 320 bytes long.
Data: <` Iȵ PjIȵ > 60 8F 49 C8 B5 01 00 00 50 6A 49 C8 B5 01 00 00
{294} normal block at 0x000001B5C8498380, 16 bytes long.
Data: < ”Iȵ > 90 94 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B5C8498510, 16 bytes long.
Data: <h”Iȵ > 68 94 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B5C84966F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{291} normal block at 0x000001B5C8498240, 16 bytes long.
Data: <@”Iȵ > 40 94 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B5C8495D90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{289} normal block at 0x000001B5C8498F10, 16 bytes long.
Data: < “Iȵ > 88 93 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5C84987E0, 16 bytes long.
Data: <`“Iȵ > 60 93 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5C8498330, 16 bytes long.
Data: <8“Iȵ > 38 93 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5C8498790, 16 bytes long.
Data: < “Iȵ > 10 93 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5C8498100, 16 bytes long.
Data: <è’Iȵ > E8 92 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B5C8498E20, 16 bytes long.
Data: <À’Iȵ > C0 92 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B5C84980B0, 16 bytes long.
Data: <@WIȵ > 40 57 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B5C8495740, 40 bytes long.
Data: <° Iȵ P ›Êµ > B0 80 49 C8 B5 01 00 00 50 12 9B CA B5 01 00 00
{280} normal block at 0x000001B5C8498D30, 16 bytes long.
Data: < ’Iȵ > A0 92 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5C84984C0, 16 bytes long.
Data: <x’Iȵ > 78 92 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5C8496810, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{277} normal block at 0x000001B5C84986A0, 16 bytes long.
Data: <P’Iȵ > 50 92 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5C8499250, 992 bytes long.
Data: < †Iȵ hIȵ > A0 86 49 C8 B5 01 00 00 10 68 49 C8 B5 01 00 00
{112} normal block at 0x000001B5C8495E50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{111} normal block at 0x000001B5C848A010, 16 bytes long.
Data: <ÀZIȵ > C0 5A 49 C8 B5 01 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x000001B5C8495AC0, 40 bytes long.
Data: <  Hȵ P^Iȵ > 10 A0 48 C8 B5 01 00 00 50 5E 49 C8 B5 01 00 00
{89} normal block at 0x000001B5C8489C00, 16 bytes long.
Data: < êÃ|ö > 80 EA C3 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B5C848A1A0, 16 bytes long.
Data: <@éÃ|ö > 40 E9 C3 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001B5C8489AC0, 16 bytes long.
Data: <øWÀ|ö > F8 57 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B5C8489B10, 16 bytes long.
Data: <ØWÀ|ö > D8 57 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B5C8489F20, 16 bytes long.
Data: <P À|ö > 50 04 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001B5C8489840, 16 bytes long.
Data: <0 À|ö > 30 04 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001B5C8489E80, 16 bytes long.
Data: <à À|ö > E0 02 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001B5C848A6F0, 16 bytes long.
Data: < À|ö > 10 04 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001B5C8489CA0, 16 bytes long.
Data: <p À|ö > 70 04 C0 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001B5C848A6A0, 16 bytes long.
Data: < À¾|ö > 18 C0 BE 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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