Task 38633849
| Name | MCL1_RE_A42_A17_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND5355_0 |
| Workunit | 31582526 |
| Created | 27 Apr 2026, 12:37:40 UTC |
| Sent | 27 Apr 2026, 12:37:49 UTC |
| Report deadline | 2 May 2026, 12:37:49 UTC |
| Received | 2 May 2026, 0:43:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638317 |
| Run time | 2 hours 10 min 21 sec |
| CPU time | 2 hours 10 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,026.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 560.50 MB |
| Peak swap size | 9.76 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:48:52 (29584): wrapper (7.9.26016): starting
21:48:52 (29584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A17_0.pdb
QB_A42_A17_0.xml
QB_A42_A17.inpcrd
QB_A42_A17_input.yaml
QB_A42_A17.pdb
QB_A42_A17.prmtop
QB_A42_A17_sys.xml
run.bat
run.sh
21:48:53 (29584): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:48:53 (29584): 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.
09:10:25 (21428): wrapper (7.9.26016): starting
09:10:25 (21428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:42:31 (21428): C:/Windows/system32/cmd.exe exited; CPU time 1977.343750
09:42:31 (21428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 36929732 bytes.
Dumping objects ->
{1812} normal block at 0x0000022B8C296790, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x0000022B8C296720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x0000022B8C296AA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1779} normal block at 0x0000022B8C2966B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x0000022B8C296A30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1737} normal block at 0x0000022B8C27DFF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1726} normal block at 0x0000022B8C27BFE0, 141 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) : {1723} normal block at 0x0000022B8C296F70, 8 bytes long.
Data: < % + > 00 00 25 8C 2B 02 00 00
{1003} normal block at 0x0000022B8C281F50, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000022B8C297740, 8 bytes long.
Data: < ) + > 90 7F 29 8C 2B 02 00 00
{295} normal block at 0x0000022B8C2839C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000022B8C296F20, 16 bytes long.
Data: < ~) + > 98 7E 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022B8C297790, 16 bytes long.
Data: <p~) + > 70 7E 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022B8C292F40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000022B8C2974C0, 16 bytes long.
Data: <H~) + > 48 7E 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022B8C297B00, 16 bytes long.
Data: < ~) + > 20 7E 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022B8C297970, 16 bytes long.
Data: < }) + > F8 7D 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022B8C297AB0, 16 bytes long.
Data: < }) + > D0 7D 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022B8C2969C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000022B8C2971A0, 16 bytes long.
Data: < ' + > 88 DF 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022B8C292940, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000022B8C296ED0, 16 bytes long.
Data: <` ' + > 60 DF 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022B8C2976F0, 16 bytes long.
Data: <8 ' + > 38 DF 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022B8C297100, 16 bytes long.
Data: < ' + > 10 DF 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022B8C297150, 16 bytes long.
Data: < ' + > E8 DE 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022B8C296D90, 16 bytes long.
Data: < ' + > C0 DE 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022B8C297380, 16 bytes long.
Data: < ' + > 98 DE 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022B8C292E80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000022B8C297A60, 16 bytes long.
Data: <p ' + > 70 DE 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022B8C27DE70, 320 bytes long.
Data: <`z) + .) + > 60 7A 29 8C 2B 02 00 00 80 2E 29 8C 2B 02 00 00
{274} normal block at 0x0000022B8C296E30, 16 bytes long.
Data: < }) + > B0 7D 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022B8C296D40, 16 bytes long.
Data: < }) + > 88 7D 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022B8C292B20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000022B8C297290, 16 bytes long.
Data: <`}) + > 60 7D 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022B8C292A60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000022B8C2976A0, 16 bytes long.
Data: < |) + > A8 7C 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022B8C296CA0, 16 bytes long.
Data: < |) + > 80 7C 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022B8C296DE0, 16 bytes long.
Data: <X|) + > 58 7C 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022B8C297470, 16 bytes long.
Data: <0|) + > 30 7C 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022B8C297A10, 16 bytes long.
Data: < |) + > 08 7C 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022B8C297880, 16 bytes long.
Data: < {) + > E0 7B 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022B8C2979C0, 16 bytes long.
Data: <Pi) + > 50 69 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022B8C296950, 40 bytes long.
Data: < y) + ' + > C0 79 29 8C 2B 02 00 00 F0 DF 27 8C 2B 02 00 00
{260} normal block at 0x0000022B8C297650, 16 bytes long.
Data: < {) + > C0 7B 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022B8C297830, 16 bytes long.
Data: < {) + > 98 7B 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022B8C292640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000022B8C296FC0, 16 bytes long.
Data: <p{) + > 70 7B 29 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022B8C297B70, 992 bytes long.
Data: < o) + @&) + > C0 6F 29 8C 2B 02 00 00 40 26 29 8C 2B 02 00 00
{92} normal block at 0x0000022B8C292760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000022B8C28F6F0, 16 bytes long.
Data: < ' + > B0 D1 27 8C 2B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000022B8C27D1B0, 40 bytes long.
Data: < ( + `') + > F0 F6 28 8C 2B 02 00 00 60 27 29 8C 2B 02 00 00
{67} normal block at 0x0000022B8C28FA60, 16 bytes long.
Data: < F > 80 EA 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022B8C28F9C0, 16 bytes long.
Data: <@ F > 40 E9 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022B8C28F7E0, 16 bytes long.
Data: < WC > F8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022B8C28F2E0, 16 bytes long.
Data: < WC > D8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022B8C28F420, 16 bytes long.
Data: <P C > 50 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022B8C28ECF0, 16 bytes long.
Data: <0 C > 30 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022B8C28F290, 16 bytes long.
Data: < C > E0 02 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022B8C28F100, 16 bytes long.
Data: < C > 10 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022B8C28F060, 16 bytes long.
Data: <p C > 70 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022B8C28F970, 16 bytes long.
Data: < A > 18 C0 41 EC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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