Task 38610449
| Name | p38_A27_A09_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND4377_3 |
| Workunit | 31558139 |
| Created | 15 Apr 2026, 10:00:08 UTC |
| Sent | 15 Apr 2026, 10:00:14 UTC |
| Report deadline | 20 Apr 2026, 10:00:14 UTC |
| Received | 16 Apr 2026, 18:43:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609938 |
| Run time | 12 hours 2 min 58 sec |
| CPU time | 12 hours 2 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,047.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 603.71 MB |
| Peak swap size | 3.73 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:01:53 (2308): wrapper (7.9.26016): starting
12:01:53 (2308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
12:01:55 (2308): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:01:55 (2308): 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.
18:04:25 (1552): wrapper (7.9.26016): starting
18:04:25 (1552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
06:49:25 (16964): wrapper (7.9.26016): starting
06:49:25 (16964): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:41:30 (17832): wrapper (7.9.26016): starting
17:41:30 (17832): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
20:42:42 (17832): C:/Windows/system32/cmd.exe exited; CPU time 10947.281250
20:42:42 (17832): 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: 147234762 bytes.
Dumping objects ->
{1780} normal block at 0x00000173B2FF4C80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x00000173B2FF4C10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1758} normal block at 0x00000173B2FF4820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1747} normal block at 0x00000173B2FF4BA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x00000173B2FF4970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1705} normal block at 0x00000173B2FDB560, 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) : {1692} normal block at 0x00000173B2FF5EF0, 8 bytes long.
Data: < s > 00 00 FB B2 73 01 00 00
{304} normal block at 0x00000173B2FF5EA0, 8 bytes long.
Data: <Pf s > 50 66 FF B2 73 01 00 00
{295} normal block at 0x00000173B2FDE870, 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 0x00000173B2FF60D0, 16 bytes long.
Data: <Xe s > 58 65 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000173B2FF5FE0, 16 bytes long.
Data: <0e s > 30 65 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000173B2FF08C0, 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 0x00000173B2FF5D10, 16 bytes long.
Data: < e s > 08 65 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000173B2FF5310, 16 bytes long.
Data: < d s > E0 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000173B2FF57C0, 16 bytes long.
Data: < d s > B8 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000173B2FF5E50, 16 bytes long.
Data: < d s > 90 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000173B2FF47B0, 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 0x00000173B2FF5B30, 16 bytes long.
Data: <h s > 68 0C FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000173B2FF14C0, 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 0x00000173B2FF5400, 16 bytes long.
Data: <@ s > 40 0C FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000173B2FF55E0, 16 bytes long.
Data: < s > 18 0C FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000173B2FF5C70, 16 bytes long.
Data: < s > F0 0B FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000173B2FF5590, 16 bytes long.
Data: < s > C8 0B FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000173B2FF5270, 16 bytes long.
Data: < s > A0 0B FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000173B2FF54A0, 16 bytes long.
Data: <x s > 78 0B FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000173B2FF0DA0, 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 0x00000173B2FF6080, 16 bytes long.
Data: <P s > 50 0B FE B2 73 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000173B2FE0B50, 320 bytes long.
Data: < ` s s > 80 60 FF B2 73 01 00 00 A0 0D FF B2 73 01 00 00
{274} normal block at 0x00000173B2FF5AE0, 16 bytes long.
Data: <pd s > 70 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000173B2FF5720, 16 bytes long.
Data: <Hd s > 48 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000173B2FF0CE0, 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 0x00000173B2FF56D0, 16 bytes long.
Data: < d s > 20 64 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000173B2FF1040, 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 0x00000173B2FF5540, 16 bytes long.
Data: <hc s > 68 63 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000173B2FF5C20, 16 bytes long.
Data: <@c s > 40 63 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000173B2FF5A90, 16 bytes long.
Data: < c s > 18 63 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000173B2FF5360, 16 bytes long.
Data: < b s > F0 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000173B2FF5BD0, 16 bytes long.
Data: < b s > C8 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000173B2FF5450, 16 bytes long.
Data: < b s > A0 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000173B2FF5950, 16 bytes long.
Data: <@G s > 40 47 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000173B2FF4740, 40 bytes long.
Data: <PY s ` s > 50 59 FF B2 73 01 00 00 60 B5 FD B2 73 01 00 00
{260} normal block at 0x00000173B2FF53B0, 16 bytes long.
Data: < b s > 80 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000173B2FF5CC0, 16 bytes long.
Data: <Xb s > 58 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000173B2FF13A0, 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 0x00000173B2FF54F0, 16 bytes long.
Data: <0b s > 30 62 FF B2 73 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000173B2FF6230, 992 bytes long.
Data: < T s s > F0 54 FF B2 73 01 00 00 A0 13 FF B2 73 01 00 00
{92} normal block at 0x00000173B2FF0FE0, 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 0x00000173B2FED590, 16 bytes long.
Data: < s > B0 DC FD B2 73 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000173B2FDDCB0, 40 bytes long.
Data: < s s > 90 D5 FE B2 73 01 00 00 E0 0F FF B2 73 01 00 00
{69} normal block at 0x00000173B2FEDA40, 16 bytes long.
Data: < l > 80 EA 13 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000173B2FEDB30, 16 bytes long.
Data: <@ l > 40 E9 13 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000173B2FED360, 16 bytes long.
Data: < W l > F8 57 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000173B2FED4A0, 16 bytes long.
Data: < W l > D8 57 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000173B2FEDC20, 16 bytes long.
Data: <P l > 50 04 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000173B2FEDCC0, 16 bytes long.
Data: <0 l > 30 04 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000173B2FED3B0, 16 bytes long.
Data: < l > E0 02 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000173B2FECFF0, 16 bytes long.
Data: < l > 10 04 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000173B2FED540, 16 bytes long.
Data: <p l > 70 04 10 6C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000173B2FED720, 16 bytes long.
Data: < l > 18 C0 0E 6C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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