Task 38636363
| Name | BACE_A16_A31_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND3777_0 |
| Workunit | 31584621 |
| Created | 29 Apr 2026, 3:45:03 UTC |
| Sent | 29 Apr 2026, 3:45:08 UTC |
| Report deadline | 4 May 2026, 3:45:08 UTC |
| Received | 29 Apr 2026, 18:59:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613742 |
| Run time | 3 hours 26 min 5 sec |
| CPU time | 3 hours 26 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,171.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 630.92 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:31:22 (14012): wrapper (7.9.26016): starting
18:31:22 (14012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
18:31:23 (14012): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:23 (14012): 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\9\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\9\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.
tar: run.log: file changed as we read it
21:58:25 (14012): C:/Windows/system32/cmd.exe exited; CPU time 12365.890625
21:58:25 (14012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 163900483 bytes.
Dumping objects ->
{3835233} normal block at 0x000001BBF8BF0D80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001BBF8BF1100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001BBF8BF07D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000001BBF8BF14F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001BBF8BF0AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x000001BBF8D5B7C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000001BBF72659B0, 140 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) : {3835144} normal block at 0x000001BBF721BA00, 8 bytes long.
Data: < Àø» > 00 00 C0 F8 BB 01 00 00
{3834542} normal block at 0x000001BBF72665E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001BBF721BAF0, 8 bytes long.
Data: <@L ÷» > 40 4C 20 F7 BB 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BBF7204520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BBF7206350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001BBF721B140, 16 bytes long.
Data: <È¿!÷» > C8 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BBF721B820, 16 bytes long.
Data: < ¿!÷» > A0 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BBF7217C60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001BBF721B7D0, 16 bytes long.
Data: <x¿!÷» > 78 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BBF721B0F0, 16 bytes long.
Data: <P¿!÷» > 50 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BBF721B780, 16 bytes long.
Data: <(¿!÷» > 28 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BBF721B050, 16 bytes long.
Data: < ¿!÷» > 00 BF 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BBF7216680, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001BBF721AFB0, 16 bytes long.
Data: <ÈA ÷» > C8 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BBF72174E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001BBF721B730, 16 bytes long.
Data: < A ÷» > A0 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BBF721AF60, 16 bytes long.
Data: <xA ÷» > 78 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BBF721AD80, 16 bytes long.
Data: <PA ÷» > 50 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BBF721B6E0, 16 bytes long.
Data: <(A ÷» > 28 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BBF721AD30, 16 bytes long.
Data: < A ÷» > 00 41 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BBF721B550, 16 bytes long.
Data: <Ø@ ÷» > D8 40 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BBF7217960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001BBF721AF10, 16 bytes long.
Data: <°@ ÷» > B0 40 20 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BBF72040B0, 320 bytes long.
Data: < ¯!÷» `y!÷» > 10 AF 21 F7 BB 01 00 00 60 79 21 F7 BB 01 00 00
{274} normal block at 0x000001BBF721B2D0, 16 bytes long.
Data: <à¾!÷» > E0 BE 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BBF721B500, 16 bytes long.
Data: <¸¾!÷» > B8 BE 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BBF7217C00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001BBF721B4B0, 16 bytes long.
Data: < ¾!÷» > 90 BE 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BBF7217300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001BBF721AE20, 16 bytes long.
Data: <ؽ!÷» > D8 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BBF721ADD0, 16 bytes long.
Data: <°½!÷» > B0 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BBF721B690, 16 bytes long.
Data: < ½!÷» > 88 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BBF721BBE0, 16 bytes long.
Data: <`½!÷» > 60 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BBF721B9B0, 16 bytes long.
Data: <8½!÷» > 38 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BBF721AE70, 16 bytes long.
Data: < ½!÷» > 10 BD 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BBF721B370, 16 bytes long.
Data: <Pk!÷» > 50 6B 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BBF7216B50, 40 bytes long.
Data: <p³!÷» À·Õø» > 70 B3 21 F7 BB 01 00 00 C0 B7 D5 F8 BB 01 00 00
{260} normal block at 0x000001BBF721ACE0, 16 bytes long.
Data: <ð¼!÷» > F0 BC 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BBF721B960, 16 bytes long.
Data: <ȼ!÷» > C8 BC 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BBF7217600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001BBF721B0A0, 16 bytes long.
Data: < ¼!÷» > A0 BC 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BBF721BCA0, 992 bytes long.
Data: < °!÷» v!÷» > A0 B0 21 F7 BB 01 00 00 00 76 21 F7 BB 01 00 00
{92} normal block at 0x000001BBF7217720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001BBF720F0C0, 16 bytes long.
Data: < f!÷» > 10 66 21 F7 BB 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001BBF7216610, 40 bytes long.
Data: <Àð ÷» w!÷» > C0 F0 20 F7 BB 01 00 00 20 77 21 F7 BB 01 00 00
{69} normal block at 0x000001BBF720FED0, 16 bytes long.
Data: < ê Á÷ > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BBF720F660, 16 bytes long.
Data: <@é Á÷ > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BBF720F610, 16 bytes long.
Data: <øW Á÷ > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BBF720FAC0, 16 bytes long.
Data: <ØW Á÷ > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BBF720F6B0, 16 bytes long.
Data: <P Á÷ > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BBF720FA70, 16 bytes long.
Data: <0 Á÷ > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BBF720F520, 16 bytes long.
Data: <à Á÷ > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BBF720FA20, 16 bytes long.
Data: < Á÷ > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BBF720F480, 16 bytes long.
Data: <p Á÷ > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BBF720F4D0, 16 bytes long.
Data: < À Á÷ > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra