Task 38598766
| Name | BACE_A06_A17_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND9171_0 |
| Workunit | 31553826 |
| Created | 8 Apr 2026, 12:00:17 UTC |
| Sent | 8 Apr 2026, 12:00:25 UTC |
| Report deadline | 13 Apr 2026, 12:00:25 UTC |
| Received | 8 Apr 2026, 15:32:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629599 |
| Run time | 3 hours 27 min 48 sec |
| CPU time | 3 hours 9 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.02 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:04:50 (185596): wrapper (7.9.26016): starting
14:04:50 (185596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A17_0.pdb
QB_A06_A17_0.xml
QB_A06_A17.inpcrd
QB_A06_A17_input.yaml
QB_A06_A17.pdb
QB_A06_A17.prmtop
QB_A06_A17_sys.xml
run.bat
run.sh
14:04:51 (185596): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:04:51 (185596): 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\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 'C:\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:31:48 (185596): C:/Windows/system32/cmd.exe exited; CPU time 11352.531250
17:31:48 (185596): 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: 227259409 bytes.
Dumping objects ->
{3835577} normal block at 0x000001CAB24A6280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835566} normal block at 0x000001CAB24A6520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x000001CAB24A62F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835544} normal block at 0x000001CAB24A6210, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835533} normal block at 0x000001CAB24A66E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835502} normal block at 0x000001CAB4127480, 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) : {3835489} normal block at 0x000001CAB249EF10, 8 bytes long.
Data: < F²Ê > 00 00 46 B2 CA 01 00 00
{3833949} normal block at 0x000001CAB249EFB0, 8 bytes long.
Data: <àG ´Ê > E0 47 1B B4 CA 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001CAB2493140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CAB2490F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001CAB24A75D0, 16 bytes long.
Data: <H{J²Ê > 48 7B 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CAB24A6950, 16 bytes long.
Data: < {J²Ê > 20 7B 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CAB24A28F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001CAB24A6F40, 16 bytes long.
Data: <øzJ²Ê > F8 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CAB24A71C0, 16 bytes long.
Data: <ÐzJ²Ê > D0 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CAB24A70D0, 16 bytes long.
Data: <¨zJ²Ê > A8 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CAB24A7670, 16 bytes long.
Data: < zJ²Ê > 80 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CAB24A6440, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001CAB24A6CC0, 16 bytes long.
Data: <¨ I²Ê > A8 1E 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CAB24A26B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001CAB24A7260, 16 bytes long.
Data: < I²Ê > 80 1E 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CAB24A77B0, 16 bytes long.
Data: <X I²Ê > 58 1E 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CAB24A6EA0, 16 bytes long.
Data: <0 I²Ê > 30 1E 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CAB24A6A40, 16 bytes long.
Data: < I²Ê > 08 1E 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CAB24A6E00, 16 bytes long.
Data: <à I²Ê > E0 1D 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CAB24A6BD0, 16 bytes long.
Data: <¸ I²Ê > B8 1D 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CAB24A2D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001CAB24A74E0, 16 bytes long.
Data: < I²Ê > 90 1D 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CAB2491D90, 320 bytes long.
Data: <àtJ²Ê p-J²Ê > E0 74 4A B2 CA 01 00 00 70 2D 4A B2 CA 01 00 00
{270} normal block at 0x000001CAB24A6B30, 16 bytes long.
Data: <`zJ²Ê > 60 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CAB24A6B80, 16 bytes long.
Data: <8zJ²Ê > 38 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CAB24A23B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001CAB24A7300, 16 bytes long.
Data: < zJ²Ê > 10 7A 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CAB24A2A10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001CAB24A72B0, 16 bytes long.
Data: <XyJ²Ê > 58 79 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CAB24A68B0, 16 bytes long.
Data: <0yJ²Ê > 30 79 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CAB24A7760, 16 bytes long.
Data: < yJ²Ê > 08 79 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CAB24A7580, 16 bytes long.
Data: <àxJ²Ê > E0 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CAB24A7620, 16 bytes long.
Data: <¸xJ²Ê > B8 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CAB24A7710, 16 bytes long.
Data: < xJ²Ê > 90 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CAB24A7170, 16 bytes long.
Data: <À`J²Ê > C0 60 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CAB24A60C0, 40 bytes long.
Data: <pqJ²Ê t ´Ê > 70 71 4A B2 CA 01 00 00 80 74 12 B4 CA 01 00 00
{256} normal block at 0x000001CAB24A73A0, 16 bytes long.
Data: <pxJ²Ê > 70 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CAB24A69F0, 16 bytes long.
Data: <HxJ²Ê > 48 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CAB24A2D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001CAB24A6900, 16 bytes long.
Data: < xJ²Ê > 20 78 4A B2 CA 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001CAB24A7820, 992 bytes long.
Data: < iJ²Ê -J²Ê > 00 69 4A B2 CA 01 00 00 10 2D 4A B2 CA 01 00 00
{88} normal block at 0x000001CAB24A27D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001CAB249EDD0, 16 bytes long.
Data: <P&I²Ê > 50 26 49 B2 CA 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001CAB2492650, 40 bytes long.
Data: <ÐíI²Ê Ð'J²Ê > D0 ED 49 B2 CA 01 00 00 D0 27 4A B2 CA 01 00 00
{65} normal block at 0x000001CAB249EEC0, 16 bytes long.
Data: < ê‚Ñ÷ > 80 EA 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CAB249E790, 16 bytes long.
Data: <@é‚Ñ÷ > 40 E9 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CAB249E9C0, 16 bytes long.
Data: <øW Ñ÷ > F8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CAB249F140, 16 bytes long.
Data: <ØW Ñ÷ > D8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CAB249E4C0, 16 bytes long.
Data: <P Ñ÷ > 50 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CAB249E650, 16 bytes long.
Data: <0 Ñ÷ > 30 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CAB249E880, 16 bytes long.
Data: <à Ñ÷ > E0 02 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CAB249E470, 16 bytes long.
Data: < Ñ÷ > 10 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CAB249E420, 16 bytes long.
Data: <p Ñ÷ > 70 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CAB249E7E0, 16 bytes long.
Data: < À}Ñ÷ > 18 C0 7D D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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