Task 38624550
| Name | p38_A12_A31_r0_2-QUICO_ATM_OpenFF_p38-5-6-RND7891_0 |
| Workunit | 31574907 |
| Created | 23 Apr 2026, 4:34:39 UTC |
| Sent | 23 Apr 2026, 4:34:40 UTC |
| Report deadline | 28 Apr 2026, 4:34:40 UTC |
| Received | 23 Apr 2026, 14:38:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619022 |
| Run time | 6 hours 53 min 30 sec |
| CPU time | 6 hours 53 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,334.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.49 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:41:41 (17060): wrapper (7.9.26016): starting
00:41:41 (17060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A31_0.pdb
QB_A12_A31_0.xml
QB_A12_A31.inpcrd
QB_A12_A31_input.yaml
QB_A12_A31.pdb
QB_A12_A31.prmtop
QB_A12_A31_sys.xml
run.bat
run.sh
00:41:43 (17060): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:43 (17060): 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
07:37:56 (17060): C:/Windows/system32/cmd.exe exited; CPU time 24810.093750
07:37:56 (17060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 303582399 bytes.
Dumping objects ->
{3835310} normal block at 0x000002BCEE27C570, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000002BCEC5C4CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000002BCEC5C4ED0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000002BCEC5C4C30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002BCEC5C4AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000002BCEE2CB1F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002BCEE2DF170, 102 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) : {3835221} normal block at 0x000002BCEC5BDEA0, 8 bytes long.
Data: < «ì¼ > 00 00 AB EC BC 02 00 00
{3834573} normal block at 0x000002BCEE2DF590, 102 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 0x000002BCEC5BD7C0, 8 bytes long.
Data: <ÐÖZì¼ > D0 D6 5A EC BC 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BCEC5B1390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002BCEC5B1F20, 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 0x000002BCEC5C5F20, 16 bytes long.
Data: <Èf\ì¼ > C8 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BCEC5C5C50, 16 bytes long.
Data: < f\ì¼ > A0 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BCEC5C13F0, 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 0x000002BCEC5C5E80, 16 bytes long.
Data: <xf\ì¼ > 78 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BCEC5C5FC0, 16 bytes long.
Data: <Pf\ì¼ > 50 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BCEC5C5A70, 16 bytes long.
Data: <(f\ì¼ > 28 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BCEC5C5A20, 16 bytes long.
Data: < f\ì¼ > 00 66 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BCEC5C4B50, 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 0x000002BCEC5C5C00, 16 bytes long.
Data: < [ì¼ > 18 07 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BCEC5C0CD0, 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 0x000002BCEC5C5610, 16 bytes long.
Data: <ð [ì¼ > F0 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BCEC5C5E30, 16 bytes long.
Data: <È [ì¼ > C8 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BCEC5C5660, 16 bytes long.
Data: <  [ì¼ > A0 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BCEC5C59D0, 16 bytes long.
Data: <x [ì¼ > 78 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BCEC5C53E0, 16 bytes long.
Data: <P [ì¼ > 50 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BCEC5C5980, 16 bytes long.
Data: <( [ì¼ > 28 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BCEC5C0D90, 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 0x000002BCEC5C5D40, 16 bytes long.
Data: < [ì¼ > 00 06 5B EC BC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BCEC5B0600, 320 bytes long.
Data: <@]\ì¼ \ì¼ > 40 5D 5C EC BC 02 00 00 90 0D 5C EC BC 02 00 00
{275} normal block at 0x000002BCEC5C5930, 16 bytes long.
Data: <àe\ì¼ > E0 65 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BCEC5C6240, 16 bytes long.
Data: <¸e\ì¼ > B8 65 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BCEC5C0A90, 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 0x000002BCEC5C5F70, 16 bytes long.
Data: < e\ì¼ > 90 65 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BCEC5C0EB0, 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 0x000002BCEC5C5AC0, 16 bytes long.
Data: <Ød\ì¼ > D8 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BCEC5C62E0, 16 bytes long.
Data: <°d\ì¼ > B0 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BCEC5C56B0, 16 bytes long.
Data: < d\ì¼ > 88 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BCEC5C57F0, 16 bytes long.
Data: <`d\ì¼ > 60 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BCEC5C5CF0, 16 bytes long.
Data: <8d\ì¼ > 38 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BCEC5C5B10, 16 bytes long.
Data: < d\ì¼ > 10 64 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BCEC5C5ED0, 16 bytes long.
Data: <ðM\ì¼ > F0 4D 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BCEC5C4DF0, 40 bytes long.
Data: <Ð^\ì¼ ð±,î¼ > D0 5E 5C EC BC 02 00 00 F0 B1 2C EE BC 02 00 00
{261} normal block at 0x000002BCEC5C5BB0, 16 bytes long.
Data: <ðc\ì¼ > F0 63 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BCEC5C5CA0, 16 bytes long.
Data: <Èc\ì¼ > C8 63 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002BCEC5C0C10, 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 0x000002BCEC5C61A0, 16 bytes long.
Data: < c\ì¼ > A0 63 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BCEC5C63A0, 992 bytes long.
Data: < a\ì¼ \ì¼ > A0 61 5C EC BC 02 00 00 10 0C 5C EC BC 02 00 00
{93} normal block at 0x000002BCEC5C0A30, 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 0x000002BCEC5BD270, 16 bytes long.
Data: <  \ì¼ > A0 07 5C EC BC 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002BCEC5C07A0, 40 bytes long.
Data: <pÒ[ì¼ 0 \ì¼ > 70 D2 5B EC BC 02 00 00 30 0A 5C EC BC 02 00 00
{70} normal block at 0x000002BCEC5BDCC0, 16 bytes long.
Data: < êBÓ÷ > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BCEC5BD630, 16 bytes long.
Data: <@éBÓ÷ > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BCEC5BDC20, 16 bytes long.
Data: <øW?Ó÷ > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BCEC5BD720, 16 bytes long.
Data: <ØW?Ó÷ > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BCEC5BD1D0, 16 bytes long.
Data: <P ?Ó÷ > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BCEC5BD9F0, 16 bytes long.
Data: <0 ?Ó÷ > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BCEC5BDBD0, 16 bytes long.
Data: <à ?Ó÷ > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BCEC5BDD60, 16 bytes long.
Data: < ?Ó÷ > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BCEC5BD180, 16 bytes long.
Data: <p ?Ó÷ > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BCEC5BDB80, 16 bytes long.
Data: < À=Ó÷ > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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