Task 38615357
| Name | p38_2_A15_A03_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND7652_0 |
| Workunit | 31567658 |
| Created | 17 Apr 2026, 16:49:03 UTC |
| Sent | 17 Apr 2026, 17:03:14 UTC |
| Report deadline | 22 Apr 2026, 17:03:14 UTC |
| Received | 18 Apr 2026, 9:52:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 6 hours 41 min 41 sec |
| CPU time | 6 hours 41 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.95 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:10:15 (1672): wrapper (7.9.26016): starting
23:10:15 (1672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
23:10:16 (1672): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:10:16 (1672): 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
05:51:37 (1672): C:/Windows/system32/cmd.exe exited; CPU time 24066.843750
05:51:37 (1672): 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: 375046405 bytes.
Dumping objects ->
{3835183} normal block at 0x000002B450AF5B00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000002B450AF5E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835161} normal block at 0x000002B450AF5940, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835150} normal block at 0x000002B450AF5C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x000002B450AF60B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835108} normal block at 0x000002B45262B340, 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) : {3835095} normal block at 0x000002B450AC5FE0, 8 bytes long.
Data: < ªP´ > 00 00 AA 50 B4 02 00 00
{3833945} normal block at 0x000002B450AC5F90, 8 bytes long.
Data: <pURR´ > 70 55 52 52 B4 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002B450ACF8D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B450AB61B0, 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 0x000002B450AD0D70, 16 bytes long.
Data: < 0­P´ > 08 30 AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B450AD10E0, 16 bytes long.
Data: <à/­P´ > E0 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B450ACBE90, 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 0x000002B450AD1310, 16 bytes long.
Data: <¸/­P´ > B8 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B450AD1630, 16 bytes long.
Data: < /­P´ > 90 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B450AD12C0, 16 bytes long.
Data: <h/­P´ > 68 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B450AD1220, 16 bytes long.
Data: <@/­P´ > 40 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B450ACA0F0, 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 0x000002B450AD0C80, 16 bytes long.
Data: < º«P´ > 08 BA AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B450ACB650, 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 0x000002B450AD15E0, 16 bytes long.
Data: <๫P´ > E0 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B450AD0B40, 16 bytes long.
Data: <¸¹«P´ > B8 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B450AD1090, 16 bytes long.
Data: < ¹«P´ > 90 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B450AD1130, 16 bytes long.
Data: <h¹«P´ > 68 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B450AD17C0, 16 bytes long.
Data: <@¹«P´ > 40 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B450AD0D20, 16 bytes long.
Data: < ¹«P´ > 18 B9 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B450ACC130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002B450AD1270, 16 bytes long.
Data: <ð¸«P´ > F0 B8 AB 50 B4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B450ABB8F0, 320 bytes long.
Data: <p ­P´ 0Á¬P´ > 70 12 AD 50 B4 02 00 00 30 C1 AC 50 B4 02 00 00
{268} normal block at 0x000002B450AD0FA0, 16 bytes long.
Data: < /­P´ > 20 2F AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B450AD0B90, 16 bytes long.
Data: <ø.­P´ > F8 2E AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B450ACC430, 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 0x000002B450AD0F00, 16 bytes long.
Data: <Ð.­P´ > D0 2E AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B450ACB7D0, 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 0x000002B450AD1450, 16 bytes long.
Data: < .­P´ > 18 2E AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B450AD1040, 16 bytes long.
Data: <ð-­P´ > F0 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B450AD11D0, 16 bytes long.
Data: <È-­P´ > C8 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B450AD0BE0, 16 bytes long.
Data: < -­P´ > A0 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B450AD0960, 16 bytes long.
Data: <x-­P´ > 78 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B450AD0E60, 16 bytes long.
Data: <P-­P´ > 50 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002B450AD0F50, 16 bytes long.
Data: <À¥¬P´ > C0 A5 AC 50 B4 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B450ACA5C0, 40 bytes long.
Data: <P ­P´ @³bR´ > 50 0F AD 50 B4 02 00 00 40 B3 62 52 B4 02 00 00
{254} normal block at 0x000002B450AD1590, 16 bytes long.
Data: <0-­P´ > 30 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002B450AD0CD0, 16 bytes long.
Data: < -­P´ > 08 2D AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002B450ACC010, 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 0x000002B450AD0E10, 16 bytes long.
Data: <à,­P´ > E0 2C AD 50 B4 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002B450AD2CE0, 992 bytes long.
Data: < ­P´ À¬P´ > 10 0E AD 50 B4 02 00 00 10 C0 AC 50 B4 02 00 00
{86} normal block at 0x000002B450ACBFB0, 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 0x000002B450AC5540, 16 bytes long.
Data: < §¬P´ > 80 A7 AC 50 B4 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002B450ACA780, 40 bytes long.
Data: <@U¬P´ °¿¬P´ > 40 55 AC 50 B4 02 00 00 B0 BF AC 50 B4 02 00 00
{63} normal block at 0x000002B450AC5630, 16 bytes long.
Data: < êœg÷ > 80 EA 9C 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B450AC5900, 16 bytes long.
Data: <@éœg÷ > 40 E9 9C 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B450AC5F40, 16 bytes long.
Data: <øW g÷ > F8 57 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B450AC56D0, 16 bytes long.
Data: <ØW g÷ > D8 57 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B450AC5AE0, 16 bytes long.
Data: <P g÷ > 50 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B450AC5D60, 16 bytes long.
Data: <0 g÷ > 30 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002B450AC5D10, 16 bytes long.
Data: <à g÷ > E0 02 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002B450AC6120, 16 bytes long.
Data: < g÷ > 10 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002B450AC5CC0, 16 bytes long.
Data: <p g÷ > 70 04 99 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002B450AC5C70, 16 bytes long.
Data: < À—g÷ > 18 C0 97 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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