Task 38600267
| Name | MCL1_A01_A24_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9062_0 |
| Workunit | 31555019 |
| Created | 9 Apr 2026, 1:50:12 UTC |
| Sent | 9 Apr 2026, 1:50:12 UTC |
| Report deadline | 14 Apr 2026, 1:50:12 UTC |
| Received | 9 Apr 2026, 4:11:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603186 |
| Run time | 2 hours 21 min 5 sec |
| CPU time | 2 hours 24 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,125.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 505.86 MB |
| Peak swap size | 9.57 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:51:08 (7992): wrapper (7.9.26016): starting
03:51:08 (7992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
03:51:09 (7992): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:51:09 (7992): 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\1\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\1\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
06:10:49 (7992): C:/Windows/system32/cmd.exe exited; CPU time 8640.312500
06:10:49 (7992): 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: 99370991 bytes.
Dumping objects ->
{3835246} normal block at 0x000001B9A33F6100, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001B9A33F6090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001B9A33F5F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x000001B9A33F5AE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x000001B9A33F5E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x000001B9A51C9B00, 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) : {3835158} normal block at 0x000001B9A33EDDE0, 8 bytes long.
Data: < ;£¹ > 00 00 3B A3 B9 01 00 00
{3833963} normal block at 0x000001B9A33ED110, 8 bytes long.
Data: < Ö=£¹ > 90 D6 3D A3 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B9A33E0BF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B9A33E1B10, 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 0x000001B9A33F5440, 16 bytes long.
Data: <Èe?£¹ > C8 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B9A33F4D10, 16 bytes long.
Data: < e?£¹ > A0 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9A33F0910, 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 0x000001B9A33F5210, 16 bytes long.
Data: <xe?£¹ > 78 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B9A33F4C20, 16 bytes long.
Data: <Pe?£¹ > 50 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9A33F53F0, 16 bytes long.
Data: <(e?£¹ > 28 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B9A33F4BD0, 16 bytes long.
Data: < e?£¹ > 00 65 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9A33F5BC0, 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 0x000001B9A33F4B80, 16 bytes long.
Data: <(´=£¹ > 28 B4 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B9A33F0AF0, 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 0x000001B9A33F53A0, 16 bytes long.
Data: < ´=£¹ > 00 B4 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B9A33F4C70, 16 bytes long.
Data: <س=£¹ > D8 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B9A33F4B30, 16 bytes long.
Data: <°³=£¹ > B0 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B9A33F5170, 16 bytes long.
Data: < ³=£¹ > 88 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9A33F5080, 16 bytes long.
Data: <`³=£¹ > 60 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9A33F51C0, 16 bytes long.
Data: <8³=£¹ > 38 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9A33F1270, 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 0x000001B9A33F4FE0, 16 bytes long.
Data: < ³=£¹ > 10 B3 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B9A33DB310, 320 bytes long.
Data: <àO?£¹ p ?£¹ > E0 4F 3F A3 B9 01 00 00 70 12 3F A3 B9 01 00 00
{277} normal block at 0x000001B9A33F4E50, 16 bytes long.
Data: <àd?£¹ > E0 64 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B9A33F5620, 16 bytes long.
Data: <¸d?£¹ > B8 64 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9A33F1030, 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 0x000001B9A33F4A90, 16 bytes long.
Data: < d?£¹ > 90 64 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B9A33F1510, 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 0x000001B9A33F55D0, 16 bytes long.
Data: <Øc?£¹ > D8 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B9A33F4A40, 16 bytes long.
Data: <°c?£¹ > B0 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9A33F5350, 16 bytes long.
Data: < c?£¹ > 88 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B9A33F4EA0, 16 bytes long.
Data: <`c?£¹ > 60 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9A33F5580, 16 bytes long.
Data: <8c?£¹ > 38 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B9A33F4EF0, 16 bytes long.
Data: < c?£¹ > 10 63 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B9A33F49F0, 16 bytes long.
Data: <P[?£¹ > 50 5B 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9A33F5B50, 40 bytes long.
Data: <ðI?£¹ › ¥¹ > F0 49 3F A3 B9 01 00 00 00 9B 1C A5 B9 01 00 00
{263} normal block at 0x000001B9A33F4F90, 16 bytes long.
Data: <ðb?£¹ > F0 62 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B9A33F4E00, 16 bytes long.
Data: <Èb?£¹ > C8 62 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B9A33F0790, 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 0x000001B9A33F5120, 16 bytes long.
Data: < b?£¹ > A0 62 3F A3 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B9A33F62A0, 992 bytes long.
Data: < Q?£¹ ?£¹ > 20 51 3F A3 B9 01 00 00 90 07 3F A3 B9 01 00 00
{95} normal block at 0x000001B9A33F1690, 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 0x000001B9A33ED890, 16 bytes long.
Data: <ÀÛ=£¹ > C0 DB 3D A3 B9 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B9A33DDBC0, 40 bytes long.
Data: < Ø>£¹ ?£¹ > 90 D8 3E A3 B9 01 00 00 90 16 3F A3 B9 01 00 00
{72} normal block at 0x000001B9A33EDCF0, 16 bytes long.
Data: < êÌ ö > 80 EA CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B9A33EDED0, 16 bytes long.
Data: <@éÌ ö > 40 E9 CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B9A33EDB10, 16 bytes long.
Data: <øWÉ ö > F8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B9A33ED2F0, 16 bytes long.
Data: <ØWÉ ö > D8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B9A33ED610, 16 bytes long.
Data: <P É ö > 50 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B9A33ED2A0, 16 bytes long.
Data: <0 É ö > 30 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B9A33ED520, 16 bytes long.
Data: <à É ö > E0 02 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B9A33ED0C0, 16 bytes long.
Data: < É ö > 10 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B9A33ED5C0, 16 bytes long.
Data: <p É ö > 70 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B9A33ED070, 16 bytes long.
Data: < ÀÇ ö > 18 C0 C7 1D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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