Task 38642379
| Name | p38_3_A27_A25_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND3251_0 |
| Workunit | 31589093 |
| Created | 6 May 2026, 14:59:13 UTC |
| Sent | 6 May 2026, 14:59:22 UTC |
| Report deadline | 11 May 2026, 14:59:22 UTC |
| Received | 7 May 2026, 3:57:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 5 hours 18 min 5 sec |
| CPU time | 5 hours 18 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,429.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.91 MB |
| Peak swap size | 6.91 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:01:57 (47260): wrapper (7.9.26016): starting
11:01:57 (47260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
11:01:58 (47260): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:58 (47260): 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.
20:04:22 (37308): wrapper (7.9.26016): starting
20:04:22 (37308): 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
21:16:47 (37308): C:/Windows/system32/cmd.exe exited; CPU time 3530.375000
21:16:47 (37308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 105553074 bytes.
Dumping objects ->
{1641} normal block at 0x000001CB2C3B5D20, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1630} normal block at 0x000001CB2C3B5A10, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1619} normal block at 0x000001CB2C3B5C40, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1608} normal block at 0x000001CB2C3B5E70, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001CB2C3B5850, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1566} normal block at 0x000001CB2C3A43E0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x000001CB2C3A8910, 238 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) : {1552} normal block at 0x000001CB2C3BB4E0, 8 bytes long.
Data: < , > 00 00 A0 2C CB 01 00 00
{932} normal block at 0x000001CB2C3BA840, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x000001CB2C3BB3F0, 8 bytes long.
Data: <P ;, > 50 C0 3B 2C CB 01 00 00
{301} normal block at 0x000001CB2C3A6160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001CB2C3BAFE0, 16 bytes long.
Data: <X ;, > 58 BF 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CB2C3BB490, 16 bytes long.
Data: <0 ;, > 30 BF 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CB2C3B4B40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001CB2C3BAD60, 16 bytes long.
Data: < ;, > 08 BF 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CB2C3BB8F0, 16 bytes long.
Data: < ;, > E0 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CB2C3BB3A0, 16 bytes long.
Data: < ;, > B8 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CB2C3BB8A0, 16 bytes long.
Data: < ;, > 90 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CB2C3B59A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001CB2C3BB350, 16 bytes long.
Data: < O:, > 88 4F 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB2C3B48A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001CB2C3BB300, 16 bytes long.
Data: <`O:, > 60 4F 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB2C3BAF90, 16 bytes long.
Data: <8O:, > 38 4F 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CB2C3BB760, 16 bytes long.
Data: < O:, > 10 4F 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CB2C3BB120, 16 bytes long.
Data: < N:, > E8 4E 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB2C3BAEF0, 16 bytes long.
Data: < N:, > C0 4E 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB2C3BB620, 16 bytes long.
Data: < N:, > 98 4E 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB2C3B50E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001CB2C3BB210, 16 bytes long.
Data: <pN:, > 70 4E 3A 2C CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB2C3A4E70, 320 bytes long.
Data: < ;, P;, > 10 B2 3B 2C CB 01 00 00 E0 50 3B 2C CB 01 00 00
{280} normal block at 0x000001CB2C3BAEA0, 16 bytes long.
Data: <p ;, > 70 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CB2C3BBA30, 16 bytes long.
Data: <H ;, > 48 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB2C3B4C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001CB2C3BB0D0, 16 bytes long.
Data: < ;, > 20 BE 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB2C3B4DE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001CB2C3BB2B0, 16 bytes long.
Data: <h ;, > 68 BD 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB2C3BAE50, 16 bytes long.
Data: <@ ;, > 40 BD 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB2C3BB5D0, 16 bytes long.
Data: < ;, > 18 BD 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB2C3BB440, 16 bytes long.
Data: < ;, > F0 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB2C3BB6C0, 16 bytes long.
Data: < ;, > C8 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB2C3BB670, 16 bytes long.
Data: < ;, > A0 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB2C3BAF40, 16 bytes long.
Data: < X;, > C0 58 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB2C3B58C0, 40 bytes long.
Data: <@ ;, C:, > 40 AF 3B 2C CB 01 00 00 E0 43 3A 2C CB 01 00 00
{266} normal block at 0x000001CB2C3BB260, 16 bytes long.
Data: < ;, > 80 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB2C3BB530, 16 bytes long.
Data: <X ;, > 58 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB2C3B5020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001CB2C3BAD10, 16 bytes long.
Data: <0 ;, > 30 BC 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB2C3BBC30, 992 bytes long.
Data: < ;, P;, > 10 AD 3B 2C CB 01 00 00 20 50 3B 2C CB 01 00 00
{98} normal block at 0x000001CB2C3B4CC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001CB2C3AFAA0, 16 bytes long.
Data: < Z;, > F0 5A 3B 2C CB 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001CB2C3B5AF0, 40 bytes long.
Data: < :, L;, > A0 FA 3A 2C CB 01 00 00 C0 4C 3B 2C CB 01 00 00
{75} normal block at 0x000001CB2C3AF140, 16 bytes long.
Data: < > 80 EA DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001CB2C3AF9B0, 16 bytes long.
Data: <@ > 40 E9 DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CB2C3AF550, 16 bytes long.
Data: < W > F8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CB2C3AF6E0, 16 bytes long.
Data: < W > D8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CB2C3AF690, 16 bytes long.
Data: <P > 50 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CB2C3AF960, 16 bytes long.
Data: <0 > 30 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CB2C3AFBE0, 16 bytes long.
Data: < > E0 02 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB2C3AFF50, 16 bytes long.
Data: < > 10 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB2C3AFC30, 16 bytes long.
Data: <p > 70 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB2C3AF320, 16 bytes long.
Data: < > 18 C0 D6 9B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra