Task 38598709
| Name | MCL1_A01_A27_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6262_1 |
| Workunit | 31553783 |
| Created | 8 Apr 2026, 11:27:19 UTC |
| Sent | 8 Apr 2026, 11:27:39 UTC |
| Report deadline | 13 Apr 2026, 11:27:39 UTC |
| Received | 8 Apr 2026, 19:27:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609709 |
| Run time | 1 hours 56 min 33 sec |
| CPU time | 1 hours 56 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,754.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 514.95 MB |
| Peak swap size | 12.66 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:35:20 (41248): wrapper (7.9.26016): starting
19:35:20 (41248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
19:35:21 (41248): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:35:21 (41248): 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 'D:\BOINC\Data\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 'D:\BOINC\Data\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
21:25:40 (41248): C:/Windows/system32/cmd.exe exited; CPU time 6993.640625
21:25:40 (41248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 115448297 bytes.
Dumping objects ->
{3835237} normal block at 0x000001F00FF66E00, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835226} normal block at 0x000001F011CB8950, 32 bytes long.
Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835215} normal block at 0x000001F011CB71B0, 32 bytes long.
Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74
{3835204} normal block at 0x000001F011CB7630, 32 bytes long.
Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835193} normal block at 0x000001F011CB75D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835162} normal block at 0x000001F00FF671F0, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835151} normal block at 0x000001F00FFB2AE0, 140 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) : {3835148} normal block at 0x000001F00FF5C200, 8 bytes long.
Data: < ð ð > 00 00 F0 0F F0 01 00 00
{3834549} normal block at 0x000001F00FFB3D90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001F00FF5CCA0, 8 bytes long.
Data: <PRÏ ð > 50 52 CF 11 F0 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F00FF51BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F00FF52DA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001F00FF67E90, 16 bytes long.
Data: <è…ö ð > E8 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F00FF67D50, 16 bytes long.
Data: <À…ö ð > C0 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F00FF61ED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001F00FF68070, 16 bytes long.
Data: < …ö ð > 98 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F00FF67B20, 16 bytes long.
Data: <p…ö ð > 70 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F00FF67760, 16 bytes long.
Data: <H…ö ð > 48 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F00FF67DF0, 16 bytes long.
Data: < …ö ð > 20 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F00FF66B60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001F00FF67F30, 16 bytes long.
Data: < úô ð > 88 FA F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F00FF61510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001F00FF67AD0, 16 bytes long.
Data: <`úô ð > 60 FA F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F00FF68160, 16 bytes long.
Data: <8úô ð > 38 FA F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F00FF67A80, 16 bytes long.
Data: < úô ð > 10 FA F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F00FF67FD0, 16 bytes long.
Data: <èùô ð > E8 F9 F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F00FF67A30, 16 bytes long.
Data: <Àùô ð > C0 F9 F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F00FF675D0, 16 bytes long.
Data: < ùô ð > 98 F9 F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F00FF61AB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001F00FF67850, 16 bytes long.
Data: <pùô ð > 70 F9 F4 0F F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F00FF4F970, 320 bytes long.
Data: <Pxö ð ° ö ð > 50 78 F6 0F F0 01 00 00 B0 1A F6 0F F0 01 00 00
{278} normal block at 0x000001F00FF67EE0, 16 bytes long.
Data: < …ö ð > 00 85 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F00FF67940, 16 bytes long.
Data: <Ø„ö ð > D8 84 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F00FF61750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001F00FF67580, 16 bytes long.
Data: <°„ö ð > B0 84 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F00FF614B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001F00FF67D00, 16 bytes long.
Data: <øƒö ð > F8 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F00FF67CB0, 16 bytes long.
Data: <Ѓö ð > D0 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F00FF67350, 16 bytes long.
Data: <¨ƒö ð > A8 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F00FF67710, 16 bytes long.
Data: < ƒö ð > 80 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F00FF67B70, 16 bytes long.
Data: <Xƒö ð > 58 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F00FF67BC0, 16 bytes long.
Data: <0ƒö ð > 30 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F00FF68110, 16 bytes long.
Data: <Àoö ð > C0 6F F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F00FF66FC0, 40 bytes long.
Data: < ö ð ðqö ð > 10 81 F6 0F F0 01 00 00 F0 71 F6 0F F0 01 00 00
{264} normal block at 0x000001F00FF67C60, 16 bytes long.
Data: < ƒö ð > 10 83 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F00FF67530, 16 bytes long.
Data: <è‚ö ð > E8 82 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F00FF61390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001F00FF67440, 16 bytes long.
Data: <À‚ö ð > C0 82 F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F00FF682C0, 992 bytes long.
Data: <@tö ð ö ð > 40 74 F6 0F F0 01 00 00 90 13 F6 0F F0 01 00 00
{96} normal block at 0x000001F00FF61A50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001F00FF5C070, 16 bytes long.
Data: <@/ö ð > 40 2F F6 0F F0 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001F00FF62F40, 40 bytes long.
Data: <pÀõ ð P ö ð > 70 C0 F5 0F F0 01 00 00 50 1A F6 0F F0 01 00 00
{73} normal block at 0x000001F00FF5BE90, 16 bytes long.
Data: < êM¸ö > 80 EA 4D B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F00FF5BE40, 16 bytes long.
Data: <@éM¸ö > 40 E9 4D B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F00FF5BFD0, 16 bytes long.
Data: <øWJ¸ö > F8 57 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F00FF5CA70, 16 bytes long.
Data: <ØWJ¸ö > D8 57 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F00FF5C7A0, 16 bytes long.
Data: <P J¸ö > 50 04 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F00FF5CA20, 16 bytes long.
Data: <0 J¸ö > 30 04 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F00FF5BF80, 16 bytes long.
Data: <à J¸ö > E0 02 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F00FF5C700, 16 bytes long.
Data: < J¸ö > 10 04 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F00FF5C5C0, 16 bytes long.
Data: <p J¸ö > 70 04 4A B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F00FF5C7F0, 16 bytes long.
Data: < ÀH¸ö > 18 C0 48 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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