Task 38643430
| Name | p38_3_A30_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND3000_0 |
| Workunit | 31589801 |
| Created | 7 May 2026, 13:52:00 UTC |
| Sent | 7 May 2026, 13:52:02 UTC |
| Report deadline | 12 May 2026, 13:52:02 UTC |
| Received | 8 May 2026, 15:39:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594606 |
| Run time | 12 hours 13 min 7 sec |
| CPU time | 12 hours 13 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,104.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 713.00 MB |
| Peak swap size | 14.34 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:36:39 (7744): wrapper (7.9.26016): starting
23:36:39 (7744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
23:36:43 (7744): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:36:43 (7744): 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:\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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835164} normal block at 0x0000022CCAABCFB0, 8 bytes long.
Data: < , > 00 00 ED CA 2C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000022CCC870D40, 1080 bytes long.
Data: < \ > DC B3 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022CCAAB7E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:36:05 (28616): wrapper (7.9.26016): starting
11:36:05 (28616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
11:38:42 (28616): C:/Windows/system32/cmd.exe exited; CPU time 101.906250
11:38:42 (28616): 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: 2577206 bytes.
Dumping objects ->
{1603} normal block at 0x000002710BDF5390, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1592} normal block at 0x000002710BDF4FA0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x000002710BDF5550, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1570} normal block at 0x000002710BDF5010, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x000002710BDF51D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1528} normal block at 0x000002710BDEA4F0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1515} normal block at 0x000002710BDF5D20, 8 bytes long.
Data: < q > 00 00 DA 0B 71 02 00 00
{300} normal block at 0x000002710BDF6A40, 8 bytes long.
Data: < o q > 20 6F DF 0B 71 02 00 00
{291} normal block at 0x000002710BDE75B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000002710BDF5CD0, 16 bytes long.
Data: <(n q > 28 6E DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002710BDF5DC0, 16 bytes long.
Data: < n q > 00 6E DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002710BDF19D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002710BDF6900, 16 bytes long.
Data: < m q > D8 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002710BDF69A0, 16 bytes long.
Data: < m q > B0 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002710BDF5C30, 16 bytes long.
Data: < m q > 88 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002710BDF5F00, 16 bytes long.
Data: <`m q > 60 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002710BDF5470, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002710BDF6720, 16 bytes long.
Data: <H q > 48 FA DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002710BDF17F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002710BDF5FF0, 16 bytes long.
Data: < q > 20 FA DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002710BDF6130, 16 bytes long.
Data: < q > F8 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002710BDF60E0, 16 bytes long.
Data: < q > D0 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002710BDF68B0, 16 bytes long.
Data: < q > A8 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002710BDF6090, 16 bytes long.
Data: < q > 80 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002710BDF5E10, 16 bytes long.
Data: <X q > 58 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002710BDF11F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002710BDF5BE0, 16 bytes long.
Data: <0 q > 30 F9 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002710BDDF930, 320 bytes long.
Data: < [ q q > E0 5B DF 0B 71 02 00 00 F0 11 DF 0B 71 02 00 00
{270} normal block at 0x000002710BDF5B90, 16 bytes long.
Data: <@m q > 40 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002710BDF6A90, 16 bytes long.
Data: < m q > 18 6D DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002710BDF1310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002710BDF5D70, 16 bytes long.
Data: < l q > F0 6C DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002710BDF1EB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002710BDF5C80, 16 bytes long.
Data: <8l q > 38 6C DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002710BDF5EB0, 16 bytes long.
Data: < l q > 10 6C DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002710BDF5E60, 16 bytes long.
Data: < k q > E8 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002710BDF6680, 16 bytes long.
Data: < k q > C0 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002710BDF6040, 16 bytes long.
Data: < k q > 98 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002710BDF5B40, 16 bytes long.
Data: <pk q > 70 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002710BDF64F0, 16 bytes long.
Data: < T q > E0 54 DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002710BDF54E0, 40 bytes long.
Data: < d q q > F0 64 DF 0B 71 02 00 00 F0 A4 DE 0B 71 02 00 00
{256} normal block at 0x000002710BDF6810, 16 bytes long.
Data: <Pk q > 50 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002710BDF69F0, 16 bytes long.
Data: <(k q > 28 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002710BDF12B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002710BDF66D0, 16 bytes long.
Data: < k q > 00 6B DF 0B 71 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002710BDF6B00, 992 bytes long.
Data: < f q q > D0 66 DF 0B 71 02 00 00 B0 12 DF 0B 71 02 00 00
{88} normal block at 0x000002710BDF1DF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002710BDEC2C0, 16 bytes long.
Data: < q > C0 F8 DD 0B 71 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002710BDDF8C0, 40 bytes long.
Data: < q q > C0 C2 DE 0B 71 02 00 00 F0 1D DF 0B 71 02 00 00
{65} normal block at 0x000002710BDEC450, 16 bytes long.
Data: < < > 80 EA BD 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002710BDEB910, 16 bytes long.
Data: <@ < > 40 E9 BD 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002710BDEC360, 16 bytes long.
Data: < W < > F8 57 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002710BDEBFA0, 16 bytes long.
Data: < W < > D8 57 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002710BDEC270, 16 bytes long.
Data: <P < > 50 04 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002710BDEC220, 16 bytes long.
Data: <0 < > 30 04 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002710BDEB730, 16 bytes long.
Data: < < > E0 02 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002710BDEB8C0, 16 bytes long.
Data: < < > 10 04 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002710BDEBDC0, 16 bytes long.
Data: <p < > 70 04 BA 3C F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002710BDEC400, 16 bytes long.
Data: < < > 18 C0 B8 3C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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