Task 38611362
| Name | p38_A27_A09_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND8697_0 |
| Workunit | 31564110 |
| Created | 15 Apr 2026, 18:48:32 UTC |
| Sent | 15 Apr 2026, 18:48:36 UTC |
| Report deadline | 20 Apr 2026, 18:48:36 UTC |
| Received | 17 Apr 2026, 18:24:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649917 |
| Run time | 3 hours 51 min 13 sec |
| CPU time | 3 hours 51 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,484.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.96 MB |
| Peak swap size | 10.00 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:06:11 (41992): wrapper (7.9.26016): starting
21:06:11 (41992): 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
21:06:12 (41992): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:12 (41992): 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.
17:32:32 (19904): wrapper (7.9.26016): starting
17:32:32 (19904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:23:35 (19904): C:/Windows/system32/cmd.exe exited; CPU time 10452.375000
20:23:35 (19904): 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: 189869150 bytes.
Dumping objects ->
{1870} normal block at 0x0000019666925680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1859} normal block at 0x0000019666925840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1848} normal block at 0x0000019666925610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1837} normal block at 0x00000196669257D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1826} normal block at 0x00000196669255A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1795} normal block at 0x00000196669210D0, 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) : {1782} normal block at 0x0000019666926A30, 8 bytes long.
Data: < f > 00 00 FC 66 96 01 00 00
{307} normal block at 0x0000019666926B70, 8 bytes long.
Data: <@s f > 40 73 92 66 96 01 00 00
{298} normal block at 0x000001966690EA70, 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 0x0000019666926710, 16 bytes long.
Data: <Hr f > 48 72 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019666926620, 16 bytes long.
Data: < r f > 20 72 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019666921F20, 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 0x00000196669263F0, 16 bytes long.
Data: < q f > F8 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019666925E00, 16 bytes long.
Data: < q f > D0 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000196669267B0, 16 bytes long.
Data: < q f > A8 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000196669264E0, 16 bytes long.
Data: < q f > 80 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019666925BC0, 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 0x0000019666925DB0, 16 bytes long.
Data: <h f > 68 10 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019666921DA0, 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 0x0000019666926990, 16 bytes long.
Data: <@ f > 40 10 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000196669265D0, 16 bytes long.
Data: < f > 18 10 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000196669263A0, 16 bytes long.
Data: < f > F0 0F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019666926490, 16 bytes long.
Data: < f > C8 0F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019666926030, 16 bytes long.
Data: < f > A0 0F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019666925FE0, 16 bytes long.
Data: <x f > 78 0F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019666921FE0, 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 0x0000019666926670, 16 bytes long.
Data: <P f > 50 0F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019666920F50, 320 bytes long.
Data: <pf f f > 70 66 92 66 96 01 00 00 E0 1F 92 66 96 01 00 00
{277} normal block at 0x0000019666926300, 16 bytes long.
Data: <`q f > 60 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019666926A80, 16 bytes long.
Data: <8q f > 38 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019666921E60, 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 0x00000196669260D0, 16 bytes long.
Data: < q f > 10 71 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019666921E00, 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 0x0000019666926C60, 16 bytes long.
Data: <Xp f > 58 70 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019666926580, 16 bytes long.
Data: <0p f > 30 70 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000196669269E0, 16 bytes long.
Data: < p f > 08 70 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019666926D00, 16 bytes long.
Data: < o f > E0 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019666925F90, 16 bytes long.
Data: < o f > B8 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019666926170, 16 bytes long.
Data: < o f > 90 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019666925E50, 16 bytes long.
Data: <pZ f > 70 5A 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019666925A70, 40 bytes long.
Data: <P^ f f > 50 5E 92 66 96 01 00 00 D0 10 92 66 96 01 00 00
{263} normal block at 0x00000196669268F0, 16 bytes long.
Data: <po f > 70 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019666926120, 16 bytes long.
Data: <Ho f > 48 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019666922040, 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 0x00000196669266C0, 16 bytes long.
Data: < o f > 20 6F 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019666926F20, 992 bytes long.
Data: < f f @ f > C0 66 92 66 96 01 00 00 40 20 92 66 96 01 00 00
{95} normal block at 0x0000019666921BC0, 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 0x000001966691DED0, 16 bytes long.
Data: <`W f > 60 57 92 66 96 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000019666925760, 40 bytes long.
Data: < f f > D0 DE 91 66 96 01 00 00 C0 1B 92 66 96 01 00 00
{72} normal block at 0x000001966691D980, 16 bytes long.
Data: < > 80 EA BE 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001966691D930, 16 bytes long.
Data: <@ > 40 E9 BE 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001966691E4C0, 16 bytes long.
Data: < W > F8 57 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001966691DFC0, 16 bytes long.
Data: < W > D8 57 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001966691DC00, 16 bytes long.
Data: <P > 50 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001966691E420, 16 bytes long.
Data: <0 > 30 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001966691E3D0, 16 bytes long.
Data: < > E0 02 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001966691D9D0, 16 bytes long.
Data: < > 10 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001966691E380, 16 bytes long.
Data: <p > 70 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001966691E5B0, 16 bytes long.
Data: < > 18 C0 B9 83 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra