Task 38637956
| Name | p38_3_A30_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND4656_0 |
| Workunit | 31585856 |
| Created | 29 Apr 2026, 22:59:02 UTC |
| Sent | 29 Apr 2026, 22:59:12 UTC |
| Report deadline | 4 May 2026, 22:59:12 UTC |
| Received | 1 May 2026, 9:47:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 563109 |
| Run time | 9 hours 47 min 13 sec |
| CPU time | 8 hours 34 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,157.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 615.07 MB |
| Peak swap size | 2.18 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:01:31 (6748): wrapper (7.9.26016): starting
18:01:32 (6748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
18:01:36 (6748): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:01:36 (6748): 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\4\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\4\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
03:46:06 (6748): C:/Windows/system32/cmd.exe exited; CPU time 30895.281250
03:46:06 (6748): 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: 354017873 bytes.
Dumping objects ->
{3835252} normal block at 0x000001E2B4AE5380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001E2B4AE51C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001E2B4AE5460, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835219} normal block at 0x000001E2B4AE5150, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x000001E2B4AE4E40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835177} normal block at 0x000001E2B49CB7C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835166} normal block at 0x000001E2B2DC2260, 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) : {3835162} normal block at 0x000001E2B2DB65B0, 8 bytes long.
Data: < t´â > 00 00 74 B4 E2 01 00 00
{3834555} normal block at 0x000001E2B2DC2980, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001E2B2DB7000, 8 bytes long.
Data: < "ã²â > 10 22 E3 B2 E2 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E2B2DBFE40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2B2DAA980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001E2B2DC1010, 16 bytes long.
Data: <86ܲâ > 38 36 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E2B2DC1B00, 16 bytes long.
Data: < 6ܲâ > 10 36 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E2B2DBCBB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001E2B2DC1920, 16 bytes long.
Data: <è5ܲâ > E8 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E2B2DC1A10, 16 bytes long.
Data: <À5ܲâ > C0 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E2B2DC1C90, 16 bytes long.
Data: < 5ܲâ > 98 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2B2DC1A60, 16 bytes long.
Data: <p5ܲâ > 70 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E2B2DBB3F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001E2B2DC1BF0, 16 bytes long.
Data: <8ÂÛ²â > 38 C2 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2B2DBD0F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001E2B2DC0FC0, 16 bytes long.
Data: < ÂÛ²â > 10 C2 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E2B2DC1740, 16 bytes long.
Data: <èÁÛ²â > E8 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E2B2DC1B50, 16 bytes long.
Data: <ÀÁÛ²â > C0 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E2B2DC0F20, 16 bytes long.
Data: < ÁÛ²â > 98 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E2B2DC0DE0, 16 bytes long.
Data: <pÁÛ²â > 70 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E2B2DC1CE0, 16 bytes long.
Data: <HÁÛ²â > 48 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E2B2DBD210, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001E2B2DC11F0, 16 bytes long.
Data: < ÁÛ²â > 20 C1 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E2B2DBC120, 320 bytes long.
Data: <ð ܲâ ÒÛ²â > F0 11 DC B2 E2 01 00 00 10 D2 DB B2 E2 01 00 00
{268} normal block at 0x000001E2B2DC16A0, 16 bytes long.
Data: <P5ܲâ > 50 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2B2DC1970, 16 bytes long.
Data: <(5ܲâ > 28 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E2B2DBCB50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001E2B2DC1880, 16 bytes long.
Data: < 5ܲâ > 00 35 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E2B2DBC430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001E2B2DC1560, 16 bytes long.
Data: <H4ܲâ > 48 34 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2B2DC1330, 16 bytes long.
Data: < 4ܲâ > 20 34 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E2B2DC1150, 16 bytes long.
Data: <ø3ܲâ > F8 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E2B2DC0F70, 16 bytes long.
Data: <Ð3ܲâ > D0 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2B2DC1600, 16 bytes long.
Data: <¨3ܲâ > A8 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E2B2DC1510, 16 bytes long.
Data: < 3ܲâ > 80 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E2B2DC1100, 16 bytes long.
Data: <°µÛ²â > B0 B5 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E2B2DBB5B0, 40 bytes long.
Data: < ܲâ À·œ´â > 00 11 DC B2 E2 01 00 00 C0 B7 9C B4 E2 01 00 00
{254} normal block at 0x000001E2B2DC1830, 16 bytes long.
Data: <`3ܲâ > 60 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E2B2DC0ED0, 16 bytes long.
Data: <83ܲâ > 38 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E2B2DBCF10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001E2B2DC17E0, 16 bytes long.
Data: < 3ܲâ > 10 33 DC B2 E2 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E2B2DC3310, 992 bytes long.
Data: <à ܲâ ÏÛ²â > E0 17 DC B2 E2 01 00 00 10 CF DB B2 E2 01 00 00
{86} normal block at 0x000001E2B2DBC8B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001E2B2DB6FB0, 16 bytes long.
Data: < °Û²â > 00 B0 DB B2 E2 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E2B2DBB000, 40 bytes long.
Data: <°o۲⠰ÈÛ²â > B0 6F DB B2 E2 01 00 00 B0 C8 DB B2 E2 01 00 00
{63} normal block at 0x000001E2B2DB67E0, 16 bytes long.
Data: < êÿ‡÷ > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2B2DB7190, 16 bytes long.
Data: <@éÿ‡÷ > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2B2DB64C0, 16 bytes long.
Data: <øWü‡÷ > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E2B2DB6420, 16 bytes long.
Data: <ØWü‡÷ > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E2B2DB6B00, 16 bytes long.
Data: <P ü‡÷ > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E2B2DB7140, 16 bytes long.
Data: <0 ü‡÷ > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E2B2DB6470, 16 bytes long.
Data: <à ü‡÷ > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E2B2DB6380, 16 bytes long.
Data: < ü‡÷ > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E2B2DB62E0, 16 bytes long.
Data: <p ü‡÷ > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E2B2DB7230, 16 bytes long.
Data: < Àú‡÷ > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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