Task 38626508
| Name | MCL1_RE_A24_A32_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND8727_0 |
| Workunit | 31576606 |
| Created | 24 Apr 2026, 9:16:27 UTC |
| Sent | 24 Apr 2026, 9:24:20 UTC |
| Report deadline | 29 Apr 2026, 9:24:20 UTC |
| Received | 24 Apr 2026, 11:28:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 163955 |
| Run time | 2 hours 1 min 23 sec |
| CPU time | 1 hours 49 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,720.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 500.39 MB |
| Peak swap size | 8.09 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:27:36 (37684): wrapper (7.9.26016): starting
11:27:36 (37684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
11:27:37 (37684): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:37 (37684): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
13:28:27 (37684): C:/Windows/system32/cmd.exe exited; CPU time 6571.718750
13:28:27 (37684): 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: 123944365 bytes.
Dumping objects ->
{3835280} normal block at 0x00000227BB6BD500, 48 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x00000227BB6BD810, 48 bytes long.
Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835258} normal block at 0x00000227B9A65090, 48 bytes long.
Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C
{3835247} normal block at 0x00000227B9A65020, 48 bytes long.
Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835236} normal block at 0x00000227B9A65100, 48 bytes long.
Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41
{3835205} normal block at 0x00000227BB706A60, 64 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835194} normal block at 0x00000227BB71F400, 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) : {3835191} normal block at 0x00000227B9A5D920, 8 bytes long.
Data: < ¡¹' > 00 00 A1 B9 27 02 00 00
{3834568} normal block at 0x00000227BB71E590, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x00000227B9A5DE20, 8 bytes long.
Data: < Lv»' > 10 4C 76 BB 27 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000227B9A51380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000227B9A52850, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000227B9A66040, 16 bytes long.
Data: <èl¦¹' > E8 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000227B9A65AF0, 16 bytes long.
Data: <Àl¦¹' > C0 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000227B9A60350, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000227B9A65AA0, 16 bytes long.
Data: < l¦¹' > 98 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000227B9A65D70, 16 bytes long.
Data: <pl¦¹' > 70 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000227B9A66590, 16 bytes long.
Data: <Hl¦¹' > 48 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000227B9A661D0, 16 bytes long.
Data: < l¦¹' > 20 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000227B9A65250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000227B9A65D20, 16 bytes long.
Data: <¨+¥¹' > A8 2B A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000227B9A5FE70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000227B9A66130, 16 bytes long.
Data: < +¥¹' > 80 2B A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000227B9A666D0, 16 bytes long.
Data: <X+¥¹' > 58 2B A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000227B9A65A50, 16 bytes long.
Data: <0+¥¹' > 30 2B A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000227B9A65CD0, 16 bytes long.
Data: < +¥¹' > 08 2B A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000227B9A66450, 16 bytes long.
Data: <à*¥¹' > E0 2A A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000227B9A66950, 16 bytes long.
Data: <¸*¥¹' > B8 2A A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000227B9A5FC30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000227B9A66680, 16 bytes long.
Data: < *¥¹' > 90 2A A5 B9 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000227B9A52A90, 320 bytes long.
Data: < f¦¹' 0ü¥¹' > 80 66 A6 B9 27 02 00 00 30 FC A5 B9 27 02 00 00
{277} normal block at 0x00000227B9A66900, 16 bytes long.
Data: < l¦¹' > 00 6C A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000227B9A662C0, 16 bytes long.
Data: <Øk¦¹' > D8 6B A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000227B9A60290, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000227B9A663B0, 16 bytes long.
Data: <°k¦¹' > B0 6B A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000227B9A5FF30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000227B9A66270, 16 bytes long.
Data: <øj¦¹' > F8 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000227B9A65FF0, 16 bytes long.
Data: <Ðj¦¹' > D0 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000227B9A65DC0, 16 bytes long.
Data: <¨j¦¹' > A8 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000227B9A65C30, 16 bytes long.
Data: < j¦¹' > 80 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000227B9A66770, 16 bytes long.
Data: <Xj¦¹' > 58 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000227B9A65E60, 16 bytes long.
Data: <0j¦¹' > 30 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000227B9A66860, 16 bytes long.
Data: <pQ¦¹' > 70 51 A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000227B9A65170, 40 bytes long.
Data: <`h¦¹' `jp»' > 60 68 A6 B9 27 02 00 00 60 6A 70 BB 27 02 00 00
{263} normal block at 0x00000227B9A65C80, 16 bytes long.
Data: < j¦¹' > 10 6A A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000227B9A660E0, 16 bytes long.
Data: <èi¦¹' > E8 69 A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000227B9A5FDB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000227B9A65A00, 16 bytes long.
Data: <Ài¦¹' > C0 69 A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000227B9A669C0, 992 bytes long.
Data: < Z¦¹' °ý¥¹' > 00 5A A6 B9 27 02 00 00 B0 FD A5 B9 27 02 00 00
{95} normal block at 0x00000227B9A5F8D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000227B9A5E050, 16 bytes long.
Data: < ¦¹' > 90 0E A6 B9 27 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000227B9A60E90, 40 bytes long.
Data: <Pॹ' Ðø¥¹' > 50 E0 A5 B9 27 02 00 00 D0 F8 A5 B9 27 02 00 00
{72} normal block at 0x00000227B9A5D560, 16 bytes long.
Data: < êÀµö > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000227B9A5DD80, 16 bytes long.
Data: <@éÀµö > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000227B9A5D4C0, 16 bytes long.
Data: <øW½µö > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000227B9A5D420, 16 bytes long.
Data: <ØW½µö > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000227B9A5DF60, 16 bytes long.
Data: <P ½µö > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000227B9A5D3D0, 16 bytes long.
Data: <0 ½µö > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000227B9A5DD30, 16 bytes long.
Data: <à ½µö > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000227B9A5E0F0, 16 bytes long.
Data: < ½µö > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000227B9A5D650, 16 bytes long.
Data: <p ½µö > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000227B9A5D880, 16 bytes long.
Data: < À»µö > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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