Task 38611358
| Name | MCL1_A26_A08_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7379_1 |
| Workunit | 31557712 |
| Created | 15 Apr 2026, 18:46:26 UTC |
| Sent | 15 Apr 2026, 18:46:34 UTC |
| Report deadline | 20 Apr 2026, 18:46:34 UTC |
| Received | 15 Apr 2026, 22:25:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 3 hours 20 min 17 sec |
| CPU time | 3 hours 10 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.30 MB |
| Peak swap size | 9.53 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:06:19 (46228): wrapper (7.9.26016): starting
21:06:19 (46228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
21:06:20 (46228): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:06:20 (46228): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:25:33 (46228): C:/Windows/system32/cmd.exe exited; CPU time 11410.812500
00:25:33 (46228): 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: 304400907 bytes.
Dumping objects ->
{3835226} normal block at 0x00000153B0FA7020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000153B0FA65A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000153B0FA6BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x00000153B0FA6ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x00000153B0FA6D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x00000153AF0DB030, 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) : {3835138} normal block at 0x00000153AF0AC800, 8 bytes long.
Data: < V¯S > 00 00 56 AF 53 01 00 00
{3833985} normal block at 0x00000153AF0AC990, 8 bytes long.
Data: < yú°S > 10 79 FA B0 53 01 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000153AF0A8D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000153AF0A9DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x00000153AF0B8710, 16 bytes long.
Data: <hŽ ¯S > 68 8E 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000153AF0B7C20, 16 bytes long.
Data: <@Ž ¯S > 40 8E 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000153AF0B5170, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x00000153AF0B7D60, 16 bytes long.
Data: < Ž ¯S > 18 8E 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000153AF0B8800, 16 bytes long.
Data: <ð ¯S > F0 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000153AF0B82B0, 16 bytes long.
Data: <È ¯S > C8 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000153AF0B7C70, 16 bytes long.
Data: <  ¯S > A0 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000153AF0B60F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x00000153AF0B8490, 16 bytes long.
Data: <Ø ¯S > D8 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000153AF0B54D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x00000153AF0B8260, 16 bytes long.
Data: <° ¯S > B0 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000153AF0B80D0, 16 bytes long.
Data: < ¯S > 88 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000153AF0B8A30, 16 bytes long.
Data: <` ¯S > 60 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000153AF0B8210, 16 bytes long.
Data: <8 ¯S > 38 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000153AF0B86C0, 16 bytes long.
Data: < ¯S > 10 07 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000153AF0B8170, 16 bytes long.
Data: <è ¯S > E8 06 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000153AF0B4AB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x00000153AF0B87B0, 16 bytes long.
Data: <À ¯S > C0 06 0A AF 53 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000153AF0A06C0, 320 bytes long.
Data: <°‡ ¯S °J ¯S > B0 87 0B AF 53 01 00 00 B0 4A 0B AF 53 01 00 00
{288} normal block at 0x00000153AF0B88A0, 16 bytes long.
Data: < ¯S > 80 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000153AF0B7B80, 16 bytes long.
Data: <X ¯S > 58 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000153AF0B50B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x00000153AF0B8030, 16 bytes long.
Data: <0 ¯S > 30 8D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000153AF0B4C30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x00000153AF0B8080, 16 bytes long.
Data: <xŒ ¯S > 78 8C 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000153AF0B7DB0, 16 bytes long.
Data: <PŒ ¯S > 50 8C 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000153AF0B8670, 16 bytes long.
Data: <(Œ ¯S > 28 8C 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000153AF0B8AD0, 16 bytes long.
Data: < Œ ¯S > 00 8C 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000153AF0B89E0, 16 bytes long.
Data: <Ø‹ ¯S > D8 8B 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000153AF0B7F90, 16 bytes long.
Data: <°‹ ¯S > B0 8B 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000153AF0B7E00, 16 bytes long.
Data: < c ¯S > 90 63 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000153AF0B6390, 40 bytes long.
Data: < ~ ¯S 0° ¯S > 00 7E 0B AF 53 01 00 00 30 B0 0D AF 53 01 00 00
{274} normal block at 0x00000153AF0B7F40, 16 bytes long.
Data: < ‹ ¯S > 90 8B 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000153AF0B8940, 16 bytes long.
Data: <h‹ ¯S > 68 8B 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000153AF0B4990, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x00000153AF0B83A0, 16 bytes long.
Data: <@‹ ¯S > 40 8B 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000153AF0B8B40, 992 bytes long.
Data: < ƒ ¯S I ¯S > A0 83 0B AF 53 01 00 00 90 49 0B AF 53 01 00 00
{106} normal block at 0x00000153AF0B5350, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x00000153AF0ACD00, 16 bytes long.
Data: < ] ¯S > 00 5D 0B AF 53 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x00000153AF0B5D00, 40 bytes long.
Data: < Í ¯S PS ¯S > 00 CD 0A AF 53 01 00 00 50 53 0B AF 53 01 00 00
{83} normal block at 0x00000153AF0AC940, 16 bytes long.
Data: < êòiö > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000153AF0AC8F0, 16 bytes long.
Data: <@éòiö > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000153AF0ACF80, 16 bytes long.
Data: <øWïiö > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000153AF0AD340, 16 bytes long.
Data: <ØWïiö > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000153AF0AD570, 16 bytes long.
Data: <P ïiö > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000153AF0ACAD0, 16 bytes long.
Data: <0 ïiö > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000153AF0AC9E0, 16 bytes long.
Data: <à ïiö > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000153AF0ACF30, 16 bytes long.
Data: < ïiö > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000153AF0AD700, 16 bytes long.
Data: <p ïiö > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000153AF0ACCB0, 16 bytes long.
Data: < Àíiö > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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