Task 38599395
| Name | BACE_A32_A28_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND4941_0 |
| Workunit | 31554321 |
| Created | 8 Apr 2026, 17:32:14 UTC |
| Sent | 8 Apr 2026, 17:32:31 UTC |
| Report deadline | 13 Apr 2026, 17:32:31 UTC |
| Received | 9 Apr 2026, 10:36:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550955 |
| Run time | 4 hours 12 min 11 sec |
| CPU time | 3 hours 59 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,247.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 663.27 MB |
| Peak swap size | 9.80 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:23:55 (13836): wrapper (7.9.26016): starting
08:23:55 (13836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A28_0.pdb
QB_A32_A28_0.xml
QB_A32_A28.inpcrd
QB_A32_A28_input.yaml
QB_A32_A28.pdb
QB_A32_A28.prmtop
QB_A32_A28_sys.xml
run.bat
run.sh
08:23:56 (13836): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:56 (13836): 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.
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
12:35:10 (13836): C:/Windows/system32/cmd.exe exited; CPU time 14343.250000
12:35:10 (13836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 186928241 bytes.
Dumping objects ->
{3835256} normal block at 0x0000020A7C738770, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x0000020A7A9B4940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000020A7A9B48D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835223} normal block at 0x0000020A7A9B4BE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000020A7A9B4860, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835181} normal block at 0x0000020A7C744AC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x0000020A7A9B45F0, 235 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) : {3835167} normal block at 0x0000020A7A9ADD40, 8 bytes long.
Data: < { > 00 00 03 7B 0A 02 00 00
{3834562} normal block at 0x0000020A7C7D4D60, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000020A7A9ADB60, 8 bytes long.
Data: <°× z > B0 D7 99 7A 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020A7A9A18E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020A7A99F0B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000020A7A9B5EC0, 16 bytes long.
Data: <Xg›z > 58 67 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A7A9B5AB0, 16 bytes long.
Data: <0g›z > 30 67 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A7A9B0B80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000020A7A9B59C0, 16 bytes long.
Data: < g›z > 08 67 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020A7A9B5F10, 16 bytes long.
Data: <àf›z > E0 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020A7A9B60F0, 16 bytes long.
Data: <¸f›z > B8 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A7A9B6000, 16 bytes long.
Data: < f›z > 90 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020A7A9B4CC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000020A7A9B62D0, 16 bytes long.
Data: <ø šz > F8 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A7A9B10C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000020A7A9B5470, 16 bytes long.
Data: <Ð šz > D0 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A7A9B5880, 16 bytes long.
Data: <¨ šz > A8 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A7A9B63C0, 16 bytes long.
Data: < šz > 80 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020A7A9B5A60, 16 bytes long.
Data: <X šz > 58 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A7A9B5E70, 16 bytes long.
Data: <0 šz > 30 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020A7A9B5830, 16 bytes long.
Data: < šz > 08 01 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020A7A9B1540, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000020A7A9B5E20, 16 bytes long.
Data: <à šz > E0 00 9A 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020A7A9A00E0, 320 bytes long.
Data: < ^›z @ ›z > 20 5E 9B 7A 0A 02 00 00 40 15 9B 7A 0A 02 00 00
{273} normal block at 0x0000020A7A9B5970, 16 bytes long.
Data: <pf›z > 70 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A7A9B60A0, 16 bytes long.
Data: <Hf›z > 48 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A7A9B0C40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000020A7A9B5DD0, 16 bytes long.
Data: < f›z > 20 66 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A7A9B16C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000020A7A9B5FB0, 16 bytes long.
Data: <he›z > 68 65 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A7A9B5790, 16 bytes long.
Data: <@e›z > 40 65 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020A7A9B5A10, 16 bytes long.
Data: < e›z > 18 65 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020A7A9B56A0, 16 bytes long.
Data: <ðd›z > F0 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A7A9B6190, 16 bytes long.
Data: <Èd›z > C8 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020A7A9B6370, 16 bytes long.
Data: < d›z > A0 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A7A9B5CE0, 16 bytes long.
Data: <0M›z > 30 4D 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020A7A9B4D30, 40 bytes long.
Data: <à\›z ÀJt| > E0 5C 9B 7A 0A 02 00 00 C0 4A 74 7C 0A 02 00 00
{259} normal block at 0x0000020A7A9B61E0, 16 bytes long.
Data: < d›z > 80 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020A7A9B5D30, 16 bytes long.
Data: <Xd›z > 58 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020A7A9B1180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000020A7A9B6320, 16 bytes long.
Data: <0d›z > 30 64 9B 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020A7A9B6430, 992 bytes long.
Data: < c›z ›z > 20 63 9B 7A 0A 02 00 00 80 11 9B 7A 0A 02 00 00
{91} normal block at 0x0000020A7A9B0E80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000020A7A9AD160, 16 bytes long.
Data: <pþ z > 70 FE 99 7A 0A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000020A7A99FE70, 40 bytes long.
Data: <`Ñšz ›z > 60 D1 9A 7A 0A 02 00 00 80 0E 9B 7A 0A 02 00 00
{68} normal block at 0x0000020A7A9AD5C0, 16 bytes long.
Data: < ê|®ö > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A7A9ADD90, 16 bytes long.
Data: <@é|®ö > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A7A9AD7A0, 16 bytes long.
Data: <øWy®ö > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A7A9AD9D0, 16 bytes long.
Data: <ØWy®ö > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A7A9AD890, 16 bytes long.
Data: <P y®ö > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A7A9AD840, 16 bytes long.
Data: <0 y®ö > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020A7A9AD980, 16 bytes long.
Data: <à y®ö > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020A7A9AD430, 16 bytes long.
Data: < y®ö > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020A7A9AD3E0, 16 bytes long.
Data: <p y®ö > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020A7A9ADC50, 16 bytes long.
Data: < Àw®ö > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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