Task 38625833
| Name | PTP1B_A01_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND1869_0 |
| Workunit | 31575975 |
| Created | 24 Apr 2026, 2:27:39 UTC |
| Sent | 24 Apr 2026, 2:27:41 UTC |
| Report deadline | 29 Apr 2026, 2:27:41 UTC |
| Received | 24 Apr 2026, 6:21:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651905 |
| Run time | 3 hours 47 min 3 sec |
| CPU time | 3 hours 4 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,629.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 531.81 MB |
| Peak swap size | 6.64 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:35:16 (17744): wrapper (7.9.26016): starting
05:35:16 (17744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
05:35:17 (17744): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:17 (17744): 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
09:21:25 (17744): C:/Windows/system32/cmd.exe exited; CPU time 11076.093750
09:21:25 (17744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 173180299 bytes.
Dumping objects ->
{3835549} normal block at 0x0000023F4E455B50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835538} normal block at 0x0000023F4E455A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835527} normal block at 0x0000023F4E455BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835516} normal block at 0x0000023F4E455840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835505} normal block at 0x0000023F4E4557D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835474} normal block at 0x0000023F50194A60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x0000023F500ADFA0, 155 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) : {3835460} normal block at 0x0000023F4E44F1F0, 8 bytes long.
Data: < ›N? > 00 00 9B 4E 3F 02 00 00
{3834687} normal block at 0x0000023F500ADD00, 155 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 0x0000023F4E44F1A0, 8 bytes long.
Data: <PÝCN? > 50 DD 43 4E 3F 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023F4E441AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023F4E442540, 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 0x0000023F4E456850, 16 bytes long.
Data: <xtEN? > 78 74 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023F4E456B20, 16 bytes long.
Data: <PtEN? > 50 74 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023F4E452CE0, 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 0x0000023F4E456080, 16 bytes long.
Data: <(tEN? > 28 74 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023F4E456210, 16 bytes long.
Data: < tEN? > 00 74 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023F4E4565D0, 16 bytes long.
Data: <ØsEN? > D8 73 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023F4E456A80, 16 bytes long.
Data: <°sEN? > B0 73 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023F4E455C30, 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 0x0000023F4E456030, 16 bytes long.
Data: <h DN? > 68 13 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023F4E452C20, 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 0x0000023F4E456300, 16 bytes long.
Data: <@ DN? > 40 13 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023F4E4566C0, 16 bytes long.
Data: < DN? > 18 13 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023F4E456580, 16 bytes long.
Data: <ð DN? > F0 12 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023F4E455FE0, 16 bytes long.
Data: <È DN? > C8 12 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023F4E456F30, 16 bytes long.
Data: <  DN? > A0 12 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023F4E456EE0, 16 bytes long.
Data: <x DN? > 78 12 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023F4E452D40, 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 0x0000023F4E4567B0, 16 bytes long.
Data: <P DN? > 50 12 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023F4E441250, 320 bytes long.
Data: <°gEN? @-EN? > B0 67 45 4E 3F 02 00 00 40 2D 45 4E 3F 02 00 00
{273} normal block at 0x0000023F4E4563A0, 16 bytes long.
Data: <sEN? > 90 73 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023F4E456530, 16 bytes long.
Data: <hsEN? > 68 73 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023F4E453100, 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 0x0000023F4E456670, 16 bytes long.
Data: <@sEN? > 40 73 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023F4E452800, 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 0x0000023F4E456C10, 16 bytes long.
Data: < rEN? > 88 72 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023F4E456E40, 16 bytes long.
Data: <`rEN? > 60 72 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023F4E456CB0, 16 bytes long.
Data: <8rEN? > 38 72 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023F4E4564E0, 16 bytes long.
Data: < rEN? > 10 72 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023F4E456490, 16 bytes long.
Data: <èqEN? > E8 71 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023F4E456AD0, 16 bytes long.
Data: <ÀqEN? > C0 71 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023F4E456DA0, 16 bytes long.
Data: < YEN? > 20 59 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023F4E455920, 40 bytes long.
Data: < mEN? `J P? > A0 6D 45 4E 3F 02 00 00 60 4A 19 50 3F 02 00 00
{259} normal block at 0x0000023F4E4562B0, 16 bytes long.
Data: < qEN? > A0 71 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023F4E456A30, 16 bytes long.
Data: <xqEN? > 78 71 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023F4E453640, 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 0x0000023F4E456D00, 16 bytes long.
Data: <PqEN? > 50 71 45 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023F4E457150, 992 bytes long.
Data: < mEN? @6EN? > 00 6D 45 4E 3F 02 00 00 40 36 45 4E 3F 02 00 00
{91} normal block at 0x0000023F4E453280, 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 0x0000023F4E44F9C0, 16 bytes long.
Data: < DN? > 00 00 44 4E 3F 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000023F4E440000, 40 bytes long.
Data: <ÀùDN? €2EN? > C0 F9 44 4E 3F 02 00 00 80 32 45 4E 3F 02 00 00
{68} normal block at 0x0000023F4E44F600, 16 bytes long.
Data: <€ê@'ö > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023F4E44F0B0, 16 bytes long.
Data: <@é@'ö > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023F4E44EFC0, 16 bytes long.
Data: <øW='ö > F8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023F4E44EC50, 16 bytes long.
Data: <ØW='ö > D8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023F4E44F510, 16 bytes long.
Data: <P ='ö > 50 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023F4E44F970, 16 bytes long.
Data: <0 ='ö > 30 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023F4E44F240, 16 bytes long.
Data: <à ='ö > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023F4E44F560, 16 bytes long.
Data: < ='ö > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023F4E44F100, 16 bytes long.
Data: <p ='ö > 70 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023F4E44F7E0, 16 bytes long.
Data: < À;'ö > 18 C0 3B 27 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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