Task 38642887
| Name | p38_3_A24_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND0908_0 |
| Workunit | 31589521 |
| Created | 7 May 2026, 5:19:45 UTC |
| Sent | 7 May 2026, 5:19:51 UTC |
| Report deadline | 12 May 2026, 5:19:51 UTC |
| Received | 9 May 2026, 0:42:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610880 |
| Run time | 16 hours 27 min 44 sec |
| CPU time | 16 hours 27 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,880.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 669.84 MB |
| Peak swap size | 12.74 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:26:09 (11092): wrapper (7.9.26016): starting
10:26:09 (11092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
10:26:11 (11092): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:26:11 (11092): 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 'E:\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 'E:\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
02:41:41 (11092): C:/Windows/system32/cmd.exe exited; CPU time 59264.453125
02:41:41 (11092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 742529469 bytes.
Dumping objects ->
{3835316} normal block at 0x000001CA0C684940, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835305} normal block at 0x000001CA0E55F940, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835294} normal block at 0x000001CA0E560180, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835283} normal block at 0x000001CA0E55F5E0, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835272} normal block at 0x000001CA0E55F700, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835241} normal block at 0x000001CA0C6847F0, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835230} normal block at 0x000001CA0E52CBA0, 100 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) : {3835227} normal block at 0x000001CA0C67ECE0, 8 bytes long.
Data: < Ó Ê > 00 00 D3 0C CA 01 00 00
{3834580} normal block at 0x000001CA0E52D280, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001CA0C67EC90, 8 bytes long.
Data: <à W Ê > E0 20 57 0E CA 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CA0C681390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CA0C676250, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001CA0C686140, 16 bytes long.
Data: <Xgh Ê > 58 67 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CA0C685BA0, 16 bytes long.
Data: <0gh Ê > 30 67 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CA0C67FE80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001CA0C686050, 16 bytes long.
Data: < gh Ê > 08 67 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CA0C6860A0, 16 bytes long.
Data: <àfh Ê > E0 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CA0C686230, 16 bytes long.
Data: <¸fh Ê > B8 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CA0C685AB0, 16 bytes long.
Data: < fh Ê > 90 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CA0C6846A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001CA0C6857E0, 16 bytes long.
Data: <¸ g Ê > B8 90 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CA0C67FA00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001CA0C685B50, 16 bytes long.
Data: < g Ê > 90 90 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CA0C685560, 16 bytes long.
Data: <h g Ê > 68 90 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA0C685A10, 16 bytes long.
Data: <@ g Ê > 40 90 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CA0C685970, 16 bytes long.
Data: < g Ê > 18 90 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CA0C685E70, 16 bytes long.
Data: <ð g Ê > F0 8F 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CA0C6860F0, 16 bytes long.
Data: <È g Ê > C8 8F 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CA0C67F700, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001CA0C685C90, 16 bytes long.
Data: <  g Ê > A0 8F 67 0C CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CA0C678FA0, 320 bytes long.
Data: < \h Ê ÷g Ê > 90 5C 68 0C CA 01 00 00 00 F7 67 0C CA 01 00 00
{275} normal block at 0x000001CA0C686000, 16 bytes long.
Data: <pfh Ê > 70 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CA0C685A60, 16 bytes long.
Data: <Hfh Ê > 48 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CA0C6803C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001CA0C685B00, 16 bytes long.
Data: < fh Ê > 20 66 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CA0C6804E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001CA0C6858D0, 16 bytes long.
Data: <heh Ê > 68 65 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CA0C685880, 16 bytes long.
Data: <@eh Ê > 40 65 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CA0C685F60, 16 bytes long.
Data: < eh Ê > 18 65 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CA0C685830, 16 bytes long.
Data: <ðdh Ê > F0 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CA0C6861E0, 16 bytes long.
Data: <Èdh Ê > C8 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CA0C6859C0, 16 bytes long.
Data: < dh Ê > A0 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CA0C685F10, 16 bytes long.
Data: < Gh Ê > 80 47 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CA0C684780, 40 bytes long.
Data: < _h Ê ðGh Ê > 10 5F 68 0C CA 01 00 00 F0 47 68 0C CA 01 00 00
{261} normal block at 0x000001CA0C685E20, 16 bytes long.
Data: < dh Ê > 80 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CA0C685740, 16 bytes long.
Data: <Xdh Ê > 58 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CA0C67FD00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001CA0C686190, 16 bytes long.
Data: <0dh Ê > 30 64 68 0C CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CA0C686430, 992 bytes long.
Data: < ah Ê ýg Ê > 90 61 68 0C CA 01 00 00 00 FD 67 0C CA 01 00 00
{93} normal block at 0x000001CA0C680420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001CA0C67EC40, 16 bytes long.
Data: <°ñf Ê > B0 F1 66 0C CA 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CA0C66F1B0, 40 bytes long.
Data: <@ìg Ê h Ê > 40 EC 67 0C CA 01 00 00 20 04 68 0C CA 01 00 00
{70} normal block at 0x000001CA0C67EBF0, 16 bytes long.
Data: < ê°Ôö > 80 EA B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CA0C67E9C0, 16 bytes long.
Data: <@é°Ôö > 40 E9 B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CA0C67F230, 16 bytes long.
Data: <øW­Ôö > F8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CA0C67F370, 16 bytes long.
Data: <ØW­Ôö > D8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CA0C67E7E0, 16 bytes long.
Data: <P ­Ôö > 50 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CA0C67EA10, 16 bytes long.
Data: <0 ­Ôö > 30 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CA0C67EEC0, 16 bytes long.
Data: <à ­Ôö > E0 02 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CA0C67E970, 16 bytes long.
Data: < ­Ôö > 10 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CA0C67EBA0, 16 bytes long.
Data: <p ­Ôö > 70 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CA0C67EB50, 16 bytes long.
Data: < À«Ôö > 18 C0 AB D4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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