Task 38640953
| Name | p38_3_A27_A09_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND1417_0 |
| Workunit | 31588222 |
| Created | 2 May 2026, 2:17:09 UTC |
| Sent | 2 May 2026, 2:17:10 UTC |
| Report deadline | 7 May 2026, 2:17:10 UTC |
| Received | 2 May 2026, 8:07:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638645 |
| Run time | 5 hours 46 min 35 sec |
| CPU time | 5 hours 45 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,927.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 742.46 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
04:19:10 (2376): wrapper (7.9.26016): starting
04:19:10 (2376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
04:19:11 (2376): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:19:11 (2376): 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\29\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\29\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
10:04:21 (2376): C:/Windows/system32/cmd.exe exited; CPU time 20756.000000
10:04:21 (2376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 281787875 bytes.
Dumping objects ->
{3835653} normal block at 0x00000231DCF058D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835642} normal block at 0x00000231DCF05C50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835631} normal block at 0x00000231DCF05E10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835620} normal block at 0x00000231DCF06120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835609} normal block at 0x00000231DCF060B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835578} normal block at 0x00000231DEB1AE00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x00000231DCED85E0, 200 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) : {3835564} normal block at 0x00000231DCED6520, 8 bytes long.
Data: < ‘Þ1 > 00 00 91 DE 31 02 00 00
{3834735} normal block at 0x00000231DCED9190, 200 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 0x00000231DCED62F0, 8 bytes long.
Data: < ^»Þ1 > 20 5E BB DE 31 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000231DCEE1220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000231DCEC5B30, 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 0x00000231DCEE2080, 16 bytes long.
Data: < 3îÜ1 > 18 33 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000231DCEE2CB0, 16 bytes long.
Data: <ð2îÜ1 > F0 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000231DCEDC9A0, 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 0x00000231DCEE2D00, 16 bytes long.
Data: <È2îÜ1 > C8 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000231DCEE2F30, 16 bytes long.
Data: < 2îÜ1 > A0 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000231DCEE2620, 16 bytes long.
Data: <x2îÜ1 > 78 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000231DCEE2350, 16 bytes long.
Data: <P2îÜ1 > 50 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000231DCEDA8D0, 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 0x00000231DCEE2260, 16 bytes long.
Data: <ÈZìÜ1 > C8 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000231DCEDD000, 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 0x00000231DCEE27B0, 16 bytes long.
Data: < ZìÜ1 > A0 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000231DCEE2B70, 16 bytes long.
Data: <xZìÜ1 > 78 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000231DCEE2170, 16 bytes long.
Data: <PZìÜ1 > 50 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000231DCEE20D0, 16 bytes long.
Data: <(ZìÜ1 > 28 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000231DCEE26C0, 16 bytes long.
Data: < ZìÜ1 > 00 5A EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000231DCEE25D0, 16 bytes long.
Data: <ØYìÜ1 > D8 59 EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000231DCEDCD00, 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 0x00000231DCEE2580, 16 bytes long.
Data: <°YìÜ1 > B0 59 EC DC 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000231DCEC59B0, 320 bytes long.
Data: < %îÜ1 ÍíÜ1 > 80 25 EE DC 31 02 00 00 00 CD ED DC 31 02 00 00
{268} normal block at 0x00000231DCEE2030, 16 bytes long.
Data: <02îÜ1 > 30 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000231DCEE2DF0, 16 bytes long.
Data: < 2îÜ1 > 08 32 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000231DCEDCE20, 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 0x00000231DCEE29E0, 16 bytes long.
Data: <à1îÜ1 > E0 31 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000231DCEDCDC0, 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 0x00000231DCEE2760, 16 bytes long.
Data: <(1îÜ1 > 28 31 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000231DCEE2530, 16 bytes long.
Data: < 1îÜ1 > 00 31 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000231DCEE2E90, 16 bytes long.
Data: <Ø0îÜ1 > D8 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000231DCEE2670, 16 bytes long.
Data: <°0îÜ1 > B0 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000231DCEE2E40, 16 bytes long.
Data: < 0îÜ1 > 88 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000231DCEE28F0, 16 bytes long.
Data: <`0îÜ1 > 60 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000231DCEE24E0, 16 bytes long.
Data: <`¨íÜ1 > 60 A8 ED DC 31 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000231DCEDA860, 40 bytes long.
Data: <à$îÜ1 ®±Þ1 > E0 24 EE DC 31 02 00 00 00 AE B1 DE 31 02 00 00
{254} normal block at 0x00000231DCEE2990, 16 bytes long.
Data: <@0îÜ1 > 40 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000231DCEE2F80, 16 bytes long.
Data: < 0îÜ1 > 18 30 EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000231DCEDD8A0, 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 0x00000231DCEE2300, 16 bytes long.
Data: <ð/îÜ1 > F0 2F EE DC 31 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000231DCEE2FF0, 992 bytes long.
Data: < #îÜ1  ØíÜ1 > 00 23 EE DC 31 02 00 00 A0 D8 ED DC 31 02 00 00
{86} normal block at 0x00000231DCEDD660, 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 0x00000231DCED61B0, 16 bytes long.
Data: < ªíÜ1 > 20 AA ED DC 31 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000231DCEDAA20, 40 bytes long.
Data: <°aíÜ1 `ÖíÜ1 > B0 61 ED DC 31 02 00 00 60 D6 ED DC 31 02 00 00
{63} normal block at 0x00000231DCED5F30, 16 bytes long.
Data: < ê,§ö > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000231DCED5E90, 16 bytes long.
Data: <@é,§ö > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000231DCED5C60, 16 bytes long.
Data: <øW)§ö > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000231DCED5DF0, 16 bytes long.
Data: <ØW)§ö > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000231DCED58A0, 16 bytes long.
Data: <P )§ö > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000231DCED6660, 16 bytes long.
Data: <0 )§ö > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000231DCED5D50, 16 bytes long.
Data: <à )§ö > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000231DCED6160, 16 bytes long.
Data: < )§ö > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000231DCED5D00, 16 bytes long.
Data: <p )§ö > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000231DCED6020, 16 bytes long.
Data: < À'§ö > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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