Task 38608200
| Name | p38_A27_A22_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND9689_0 |
| Workunit | 31561616 |
| Created | 14 Apr 2026, 15:12:15 UTC |
| Sent | 14 Apr 2026, 15:15:44 UTC |
| Report deadline | 19 Apr 2026, 15:15:44 UTC |
| Received | 16 Apr 2026, 14:03:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649917 |
| Run time | 3 hours 4 min 47 sec |
| CPU time | 3 hours 4 min 47 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 | 706.21 MB |
| Peak swap size | 9.96 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:48:42 (33372): wrapper (7.9.26016): starting
20:48:42 (33372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
20:48:43 (33372): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:48:43 (33372): 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.
15:16:36 (20804): wrapper (7.9.26016): starting
15:16:36 (20804): 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
16:03:10 (20804): C:/Windows/system32/cmd.exe exited; CPU time 2835.875000
16:03:10 (20804): 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: 50260210 bytes.
Dumping objects ->
{1870} normal block at 0x00000153BCCA6790, 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 0x00000153BCCA6800, 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 0x00000153BCCA66B0, 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 0x00000153BCCA6CD0, 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 0x00000153BCCA6C60, 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 0x00000153BCC923D0, 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 0x00000153BCCA7A30, 8 bytes long.
Data: < ) S > 00 00 29 BD 53 01 00 00
{307} normal block at 0x00000153BCCA7D00, 8 bytes long.
Data: <0 S > 30 82 CA BC 53 01 00 00
{298} normal block at 0x00000153BCC94130, 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 0x00000153BCCA7620, 16 bytes long.
Data: <8 S > 38 81 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000153BCCA7940, 16 bytes long.
Data: < S > 10 81 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000153BCCA3540, 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 0x00000153BCCA75D0, 16 bytes long.
Data: < S > E8 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000153BCCA7490, 16 bytes long.
Data: < S > C0 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000153BCCA7440, 16 bytes long.
Data: < S > 98 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000153BCCA78F0, 16 bytes long.
Data: <p S > 70 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000153BCCA6BF0, 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 0x00000153BCCA6EA0, 16 bytes long.
Data: <h S > 68 0A C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000153BCCA34E0, 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 0x00000153BCCA7300, 16 bytes long.
Data: <@ S > 40 0A C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000153BCCA73A0, 16 bytes long.
Data: < S > 18 0A C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000153BCCA7AD0, 16 bytes long.
Data: < S > F0 09 C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000153BCCA7120, 16 bytes long.
Data: < S > C8 09 C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000153BCCA73F0, 16 bytes long.
Data: < S > A0 09 C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000153BCCA7170, 16 bytes long.
Data: <x S > 78 09 C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000153BCCA33C0, 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 0x00000153BCCA7350, 16 bytes long.
Data: <P S > 50 09 C9 BC 53 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000153BCC90950, 320 bytes long.
Data: <Ps S 3 S > 50 73 CA BC 53 01 00 00 C0 33 CA BC 53 01 00 00
{277} normal block at 0x00000153BCCA7CB0, 16 bytes long.
Data: <P S > 50 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000153BCCA70D0, 16 bytes long.
Data: <( S > 28 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000153BCCA2F40, 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 0x00000153BCCA7A80, 16 bytes long.
Data: < S > 00 80 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000153BCCA2760, 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 0x00000153BCCA7C60, 16 bytes long.
Data: <H S > 48 7F CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000153BCCA7B70, 16 bytes long.
Data: < S > 20 7F CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000153BCCA78A0, 16 bytes long.
Data: < ~ S > F8 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000153BCCA7760, 16 bytes long.
Data: < ~ S > D0 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000153BCCA7850, 16 bytes long.
Data: < ~ S > A8 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000153BCCA79E0, 16 bytes long.
Data: < ~ S > 80 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000153BCCA7210, 16 bytes long.
Data: <@f S > 40 66 CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000153BCCA6640, 40 bytes long.
Data: < r S # S > 10 72 CA BC 53 01 00 00 D0 23 C9 BC 53 01 00 00
{263} normal block at 0x00000153BCCA77B0, 16 bytes long.
Data: <`~ S > 60 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000153BCCA7C10, 16 bytes long.
Data: <8~ S > 38 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000153BCCA2DC0, 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 0x00000153BCCA7080, 16 bytes long.
Data: < ~ S > 10 7E CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000153BCCA7E10, 992 bytes long.
Data: < p S - S > 80 70 CA BC 53 01 00 00 C0 2D CA BC 53 01 00 00
{95} normal block at 0x00000153BCCA2700, 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 0x00000153BCC9FA90, 16 bytes long.
Data: <@m S > 40 6D CA BC 53 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000153BCCA6D40, 40 bytes long.
Data: < S ' S > 90 FA C9 BC 53 01 00 00 00 27 CA BC 53 01 00 00
{72} normal block at 0x00000153BCC9F9A0, 16 bytes long.
Data: < > > 80 EA 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000153BCC9F360, 16 bytes long.
Data: <@ > > 40 E9 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000153BCC9F810, 16 bytes long.
Data: < W; > F8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000153BCC9F0E0, 16 bytes long.
Data: < W; > D8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000153BCC9EE10, 16 bytes long.
Data: <P ; > 50 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000153BCC9F4A0, 16 bytes long.
Data: <0 ; > 30 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000153BCC9F220, 16 bytes long.
Data: < ; > E0 02 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000153BCC9F7C0, 16 bytes long.
Data: < ; > 10 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000153BCC9EDC0, 16 bytes long.
Data: <p ; > 70 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000153BCC9FA40, 16 bytes long.
Data: < 9 > 18 C0 39 E7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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