Task 38610723
| Name | p38_A30_A33_r0_3-QUICO_ATM_OpenFF_p38-3-6-RND9808_0 |
| Workunit | 31563574 |
| Created | 15 Apr 2026, 12:31:28 UTC |
| Sent | 15 Apr 2026, 12:31:35 UTC |
| Report deadline | 20 Apr 2026, 12:31:35 UTC |
| Received | 16 Apr 2026, 16:30:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651099 |
| Run time | 4 hours 44 min 56 sec |
| CPU time | 4 hours 34 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,773.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 650.48 MB |
| Peak swap size | 3.92 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:45:45 (17816): wrapper (7.9.26016): starting
12:45:45 (17816): 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
12:45:46 (17816): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:46 (17816): 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\2\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\2\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.
13:05:07 (14860): wrapper (7.9.26016): starting
13:05:07 (14860): 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\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:23:09 (14860): C:/Windows/system32/cmd.exe exited; CPU time 12467.437500
18:23:09 (14860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 187294140 bytes.
Dumping objects ->
{1813} normal block at 0x00000267450C5D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x00000267450C5F30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x00000267450C5C20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1780} normal block at 0x00000267450C58A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x00000267450C5EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1738} normal block at 0x00000267450B4600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1727} normal block at 0x00000267450B1600, 102 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) : {1724} normal block at 0x00000267450CA2C0, 8 bytes long.
Data: < lEg > 00 00 6C 45 67 02 00 00
{1003} normal block at 0x00000267450C9350, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000267450C9DC0, 8 bytes long.
Data: <` Eg > 60 AB 0C 45 67 02 00 00
{299} normal block at 0x00000267450B5A60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000267450C9960, 16 bytes long.
Data: <h Eg > 68 AA 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000267450C9910, 16 bytes long.
Data: <@ Eg > 40 AA 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000267450C3BA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000267450C9D70, 16 bytes long.
Data: < Eg > 18 AA 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000267450C9870, 16 bytes long.
Data: < Eg > F0 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000267450C9A00, 16 bytes long.
Data: < Eg > C8 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000267450C9F00, 16 bytes long.
Data: < Eg > A0 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000267450C5BB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000267450C99B0, 16 bytes long.
Data: <h Eg > 68 1A 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000267450C3F60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000267450C9820, 16 bytes long.
Data: <@ Eg > 40 1A 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000267450C97D0, 16 bytes long.
Data: < Eg > 18 1A 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000267450CA590, 16 bytes long.
Data: < Eg > F0 19 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000267450CA4F0, 16 bytes long.
Data: < Eg > C8 19 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000267450C9F50, 16 bytes long.
Data: < Eg > A0 19 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000267450CA4A0, 16 bytes long.
Data: <x Eg > 78 19 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000267450C3DE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000267450CA6D0, 16 bytes long.
Data: <P Eg > 50 19 0B 45 67 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000267450B1950, 320 bytes long.
Data: < Eg = Eg > D0 A6 0C 45 67 02 00 00 E0 3D 0C 45 67 02 00 00
{278} normal block at 0x00000267450CA450, 16 bytes long.
Data: < Eg > 80 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000267450CA270, 16 bytes long.
Data: <X Eg > 58 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000267450C3A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000267450C9B40, 16 bytes long.
Data: <0 Eg > 30 A9 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000267450C42C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000267450CA040, 16 bytes long.
Data: <x Eg > 78 A8 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000267450C9FF0, 16 bytes long.
Data: <P Eg > 50 A8 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000267450C9E60, 16 bytes long.
Data: <( Eg > 28 A8 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000267450C9C80, 16 bytes long.
Data: < Eg > 00 A8 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000267450CA630, 16 bytes long.
Data: < Eg > D8 A7 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000267450C9E10, 16 bytes long.
Data: < Eg > B0 A7 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000267450C9CD0, 16 bytes long.
Data: <P^ Eg > 50 5E 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000267450C5E50, 40 bytes long.
Data: < Eg F Eg > D0 9C 0C 45 67 02 00 00 00 46 0B 45 67 02 00 00
{264} normal block at 0x00000267450CA180, 16 bytes long.
Data: < Eg > 90 A7 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000267450CA0E0, 16 bytes long.
Data: <h Eg > 68 A7 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000267450C44A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000267450C98C0, 16 bytes long.
Data: <@ Eg > 40 A7 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000267450CA740, 992 bytes long.
Data: < Eg D Eg > C0 98 0C 45 67 02 00 00 A0 44 0C 45 67 02 00 00
{96} normal block at 0x00000267450C3FC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000267450BE2A0, 16 bytes long.
Data: < Y Eg > 80 59 0C 45 67 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000267450C5980, 40 bytes long.
Data: < Eg ? Eg > A0 E2 0B 45 67 02 00 00 C0 3F 0C 45 67 02 00 00
{73} normal block at 0x00000267450BE3E0, 16 bytes long.
Data: < > 80 EA D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000267450BE890, 16 bytes long.
Data: <@ > 40 E9 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000267450BDC10, 16 bytes long.
Data: < W > F8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000267450BE110, 16 bytes long.
Data: < W > D8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000267450BE520, 16 bytes long.
Data: <P > 50 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000267450BDBC0, 16 bytes long.
Data: <0 > 30 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000267450BDAD0, 16 bytes long.
Data: < > E0 02 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000267450BE0C0, 16 bytes long.
Data: < > 10 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000267450BDEE0, 16 bytes long.
Data: <p > 70 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000267450BDE90, 16 bytes long.
Data: < > 18 C0 D4 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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