Task 38599090
| Name | MCL1_A38_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2026_1 |
| Workunit | 31554072 |
| Created | 8 Apr 2026, 14:55:38 UTC |
| Sent | 8 Apr 2026, 14:55:42 UTC |
| Report deadline | 13 Apr 2026, 14:55:42 UTC |
| Received | 8 Apr 2026, 19:29:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 181245 |
| Run time | 4 hours 27 min 58 sec |
| CPU time | 4 hours 17 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,337.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 453.63 MB |
| Peak swap size | 9.67 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:02:26 (260084): wrapper (7.9.26016): starting
17:02:26 (260084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
17:02:27 (260084): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:02:27 (260084): 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:\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:\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
21:28:37 (260084): C:/Windows/system32/cmd.exe exited; CPU time 15429.234375
21:28:37 (260084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 355257385 bytes.
Dumping objects ->
{3835592} normal block at 0x0000023AFB1D65A0, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835581} normal block at 0x0000023AFDE1A110, 32 bytes long.
Data: <HOME=C:\BOINC\sl> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835570} normal block at 0x0000023AFDE1A830, 32 bytes long.
Data: <TMP=C:\BOINC\slo> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835559} normal block at 0x0000023AFDE19FF0, 32 bytes long.
Data: <TEMP=C:\BOINC\sl> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835548} normal block at 0x0000023AFDE1A9B0, 32 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835517} normal block at 0x0000023AFB1D63E0, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835506} normal block at 0x0000023AFB1B8FE0, 125 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) : {3835503} normal block at 0x0000023AFB1D1100, 8 bytes long.
Data: < Lû: > 00 00 4C FB 3A 02 00 00
{3834727} normal block at 0x0000023AFB1B93A0, 125 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833997} normal block at 0x0000023AFB1D1970, 8 bytes long.
Data: < £ û: > 80 A3 1B FB 3A 02 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000023AFB1D6D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x0000023AFB1D3CE0, 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 0x0000023AFB1D1830, 16 bytes long.
Data: <Ø û: > D8 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x0000023AFB1D16F0, 16 bytes long.
Data: <° û: > B0 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000023AFB1CFD90, 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 0x0000023AFB1D1470, 16 bytes long.
Data: < û: > 88 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x0000023AFB1D1420, 16 bytes long.
Data: <` û: > 60 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000023AFB1D14C0, 16 bytes long.
Data: <8 û: > 38 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000023AFB1D12E0, 16 bytes long.
Data: < û: > 10 7F 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000023AFB1D6300, 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 0x0000023AFB1D1290, 16 bytes long.
Data: <¨! û: > A8 21 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000023AFB1D00F0, 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 0x0000023AFB1D1150, 16 bytes long.
Data: < ! û: > 80 21 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000023AFB1D0D40, 16 bytes long.
Data: <X! û: > 58 21 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023AFB1D0CF0, 16 bytes long.
Data: <0! û: > 30 21 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023AFB1D1510, 16 bytes long.
Data: < ! û: > 08 21 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000023AFB1D1560, 16 bytes long.
Data: <à û: > E0 20 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023AFB1D1650, 16 bytes long.
Data: <¸ û: > B8 20 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023AFB1CF7F0, 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 0x0000023AFB1D0E80, 16 bytes long.
Data: < û: > 90 20 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023AFB1D2090, 320 bytes long.
Data: < û: ð÷ û: > 80 0E 1D FB 3A 02 00 00 F0 F7 1C FB 3A 02 00 00
{294} normal block at 0x0000023AFB1D0F70, 16 bytes long.
Data: <ð~ û: > F0 7E 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023AFB1D1790, 16 bytes long.
Data: <È~ û: > C8 7E 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023AFB1CF730, 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 0x0000023AFB1D11F0, 16 bytes long.
Data: < ~ û: > A0 7E 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023AFB1CFDF0, 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 0x0000023AFB1D0CA0, 16 bytes long.
Data: <è} û: > E8 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023AFB1D1240, 16 bytes long.
Data: <À} û: > C0 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023AFB1D0BB0, 16 bytes long.
Data: < } û: > 98 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023AFB1D0C50, 16 bytes long.
Data: <p} û: > 70 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023AFB1D0E30, 16 bytes long.
Data: <H} û: > 48 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023AFB1D16A0, 16 bytes long.
Data: < } û: > 20 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023AFB1D0C00, 16 bytes long.
Data: <Àd û: > C0 64 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023AFB1D64C0, 40 bytes long.
Data: < û: àc û: > 00 0C 1D FB 3A 02 00 00 E0 63 1D FB 3A 02 00 00
{280} normal block at 0x0000023AFB1D15B0, 16 bytes long.
Data: < } û: > 00 7D 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023AFB1D0B10, 16 bytes long.
Data: <Ø| û: > D8 7C 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023AFB1D03F0, 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 0x0000023AFB1D0FC0, 16 bytes long.
Data: <°| û: > B0 7C 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023AFB1D7CB0, 992 bytes long.
Data: <À û: ð û: > C0 0F 1D FB 3A 02 00 00 F0 03 1D FB 3A 02 00 00
{112} normal block at 0x0000023AFB1D0330, 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 0x0000023AFB1D1380, 16 bytes long.
Data: <`g û: > 60 67 1D FB 3A 02 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x0000023AFB1D6760, 40 bytes long.
Data: < û: 0 û: > 80 13 1D FB 3A 02 00 00 30 03 1D FB 3A 02 00 00
{89} normal block at 0x0000023AFB1D0F20, 16 bytes long.
Data: < êoÁ÷ > 80 EA 6F C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023AFB1D19C0, 16 bytes long.
Data: <@éoÁ÷ > 40 E9 6F C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000023AFB1D17E0, 16 bytes long.
Data: <øWlÁ÷ > F8 57 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000023AFB1D0B60, 16 bytes long.
Data: <ØWlÁ÷ > D8 57 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000023AFB1C4380, 16 bytes long.
Data: <P lÁ÷ > 50 04 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023AFB1C4330, 16 bytes long.
Data: <0 lÁ÷ > 30 04 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000023AFB1C3DE0, 16 bytes long.
Data: <à lÁ÷ > E0 02 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000023AFB1C4150, 16 bytes long.
Data: < lÁ÷ > 10 04 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000023AFB1C42E0, 16 bytes long.
Data: <p lÁ÷ > 70 04 6C C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000023AFB1C3D90, 16 bytes long.
Data: < ÀjÁ÷ > 18 C0 6A C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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