Task 38612642
| Name | hif2a_A39_A31_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND8722_0 |
| Workunit | 31565226 |
| Created | 16 Apr 2026, 9:53:04 UTC |
| Sent | 16 Apr 2026, 9:53:16 UTC |
| Report deadline | 21 Apr 2026, 9:53:16 UTC |
| Received | 17 Apr 2026, 1:32:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651946 |
| Run time | 3 hours 28 min 34 sec |
| CPU time | 3 hours 6 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,676.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 518.04 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:03:46 (39720): wrapper (7.9.26016): starting
00:03:46 (39720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
00:03:47 (39720): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:03:47 (39720): 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:\Boinc\005\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:\Boinc\005\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
03:31:33 (39720): C:/Windows/system32/cmd.exe exited; CPU time 11178.640625
03:31:33 (39720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 408175687 bytes.
Dumping objects ->
{3835554} normal block at 0x000001F909615A70, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835543} normal block at 0x000001F90B3A7C40, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835532} normal block at 0x000001F90B3A7CA0, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835521} normal block at 0x000001F90B3A7EE0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835510} normal block at 0x000001F90B3A8060, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835479} normal block at 0x000001F909615A00, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835468} normal block at 0x000001F90967AF20, 140 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) : {3835465} normal block at 0x000001F90960E190, 8 bytes long.
Data: < ^ ù > 00 00 5E 09 F9 01 00 00
{3834689} normal block at 0x000001F90967AE50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001F90960E730, 8 bytes long.
Data: <°å_ ù > B0 E5 5F 09 F9 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F909601F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F909602CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001F909616680, 16 bytes long.
Data: <Èta ù > C8 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F9096166D0, 16 bytes long.
Data: < ta ù > A0 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F909611EF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001F9096160E0, 16 bytes long.
Data: <xta ù > 78 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F9096169A0, 16 bytes long.
Data: <Pta ù > 50 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F909616090, 16 bytes long.
Data: <(ta ù > 28 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F909616CC0, 16 bytes long.
Data: < ta ù > 00 74 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F909615760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001F9096164A0, 16 bytes long.
Data: <¸ a ù > B8 11 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F909611830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001F909615F50, 16 bytes long.
Data: < a ù > 90 11 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F909616D60, 16 bytes long.
Data: <h a ù > 68 11 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F909616B80, 16 bytes long.
Data: <@ a ù > 40 11 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F909616E50, 16 bytes long.
Data: < a ù > 18 11 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F909616270, 16 bytes long.
Data: <ð a ù > F0 10 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F909615FA0, 16 bytes long.
Data: <È a ù > C8 10 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F9096116B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001F909616950, 16 bytes long.
Data: <  a ù > A0 10 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F9096110A0, 320 bytes long.
Data: <Pia ù ° a ù > 50 69 61 09 F9 01 00 00 B0 16 61 09 F9 01 00 00
{276} normal block at 0x000001F909616860, 16 bytes long.
Data: <àsa ù > E0 73 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F909616630, 16 bytes long.
Data: <¸sa ù > B8 73 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F909611650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001F909616400, 16 bytes long.
Data: < sa ù > 90 73 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F9096114D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001F9096164F0, 16 bytes long.
Data: <Øra ù > D8 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F909615F00, 16 bytes long.
Data: <°ra ù > B0 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F9096163B0, 16 bytes long.
Data: < ra ù > 88 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F9096167C0, 16 bytes long.
Data: <`ra ù > 60 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F909616450, 16 bytes long.
Data: <8ra ù > 38 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F909616C20, 16 bytes long.
Data: < ra ù > 10 72 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F909616310, 16 bytes long.
Data: < \a ù > A0 5C 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F909615CA0, 40 bytes long.
Data: < ca ù Za ù > 10 63 61 09 F9 01 00 00 00 5A 61 09 F9 01 00 00
{262} normal block at 0x000001F9096168B0, 16 bytes long.
Data: <ðqa ù > F0 71 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F9096162C0, 16 bytes long.
Data: <Èqa ù > C8 71 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F909611D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001F909615FF0, 16 bytes long.
Data: < qa ù > A0 71 61 09 F9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F9096171A0, 992 bytes long.
Data: <ð_a ù a ù > F0 5F 61 09 F9 01 00 00 10 1D 61 09 F9 01 00 00
{94} normal block at 0x000001F909612190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001F90960E0F0, 16 bytes long.
Data: <pâ_ ù > 70 E2 5F 09 F9 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F9095FE270, 40 bytes long.
Data: <ðà` ù !a ù > F0 E0 60 09 F9 01 00 00 90 21 61 09 F9 01 00 00
{71} normal block at 0x000001F90960DE70, 16 bytes long.
Data: < êÞªö > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F90960DD30, 16 bytes long.
Data: <@éÞªö > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F90960DF10, 16 bytes long.
Data: <øWÛªö > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F90960E460, 16 bytes long.
Data: <ØWÛªö > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F90960DDD0, 16 bytes long.
Data: <P Ûªö > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F90960E280, 16 bytes long.
Data: <0 Ûªö > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F90960E000, 16 bytes long.
Data: <à Ûªö > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F90960DBF0, 16 bytes long.
Data: < Ûªö > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F90960E6E0, 16 bytes long.
Data: <p Ûªö > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F90960E910, 16 bytes long.
Data: < ÀÙªö > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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