Task 38622788
| Name | p38_2_A08_A20_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND2104_0 |
| Workunit | 31573497 |
| Created | 20 Apr 2026, 23:27:44 UTC |
| Sent | 20 Apr 2026, 23:27:53 UTC |
| Report deadline | 25 Apr 2026, 23:27:53 UTC |
| Received | 22 Apr 2026, 6:49:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610949 |
| Run time | 12 hours 35 min 7 sec |
| CPU time | 5 hours 39 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.91 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:11:36 (37548): wrapper (7.9.26016): starting
03:11:36 (37548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
03:11:37 (37548): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:11:37 (37548): 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\1\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\1\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
15:45:48 (37548): C:/Windows/system32/cmd.exe exited; CPU time 20377.921875
15:45:48 (37548): 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: 902804983 bytes.
Dumping objects ->
{3835367} normal block at 0x000001DECFC4F6E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835356} normal block at 0x000001DECFC4ED40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835345} normal block at 0x000001DECFC4EDB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835334} normal block at 0x000001DECFC4F280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835323} normal block at 0x000001DECFC4F670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835292} normal block at 0x000001DED3603B80, 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) : {3835279} normal block at 0x000001DECFC47260, 8 bytes long.
Data: < pÓÞ > 00 00 70 D3 DE 01 00 00
{3834065} normal block at 0x000001DECFC46590, 8 bytes long.
Data: <P ÑÏÞ > 50 EB D1 CF DE 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001DECFC31630, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001DECFC32630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001DECFC4C5D0, 16 bytes long.
Data: <¸·ÄÏÞ > B8 B7 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DECFC4C1C0, 16 bytes long.
Data: < ·ÄÏÞ > 90 B7 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DECFC44210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001DECFC4C080, 16 bytes long.
Data: <h·ÄÏÞ > 68 B7 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DECFC4BBD0, 16 bytes long.
Data: <@·ÄÏÞ > 40 B7 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DECFC4BD60, 16 bytes long.
Data: < ·ÄÏÞ > 18 B7 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DECFC4C530, 16 bytes long.
Data: < ¶ÄÏÞ > F0 B6 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DECFC46190, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001DECFC4C120, 16 bytes long.
Data: <ȱÄÏÞ > C8 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DECFC43E50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001DECFC4BF40, 16 bytes long.
Data: < ±ÄÏÞ > A0 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DECFC4C4E0, 16 bytes long.
Data: <x±ÄÏÞ > 78 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DECFC4C580, 16 bytes long.
Data: <P±ÄÏÞ > 50 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DECFC4BD10, 16 bytes long.
Data: <(±ÄÏÞ > 28 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DECFC4C300, 16 bytes long.
Data: < ±ÄÏÞ > 00 B1 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DECFC4C170, 16 bytes long.
Data: <Ø°ÄÏÞ > D8 B0 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DECFC43DF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001DECFC4BB30, 16 bytes long.
Data: <°°ÄÏÞ > B0 B0 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DECFC4B0B0, 320 bytes long.
Data: <0»ÄÏÞ =ÄÏÞ > 30 BB C4 CF DE 01 00 00 F0 3D C4 CF DE 01 00 00
{278} normal block at 0x000001DECFC4BC20, 16 bytes long.
Data: <жÄÏÞ > D0 B6 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DECFC4BEF0, 16 bytes long.
Data: <¨¶ÄÏÞ > A8 B6 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DECFC44A50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001DECFC4C0D0, 16 bytes long.
Data: < ¶ÄÏÞ > 80 B6 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DECFC44810, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001DECFC4BB80, 16 bytes long.
Data: <ȵÄÏÞ > C8 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DECFC4C670, 16 bytes long.
Data: < µÄÏÞ > A0 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DECFC4C030, 16 bytes long.
Data: <xµÄÏÞ > 78 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DECFC47490, 16 bytes long.
Data: <PµÄÏÞ > 50 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DECFC46630, 16 bytes long.
Data: <(µÄÏÞ > 28 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DECFC46AE0, 16 bytes long.
Data: < µÄÏÞ > 00 B5 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DECFC46540, 16 bytes long.
Data: < aÄÏÞ > 20 61 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DECFC46120, 40 bytes long.
Data: <@eÄÏÞ ;`ÓÞ > 40 65 C4 CF DE 01 00 00 80 3B 60 D3 DE 01 00 00
{264} normal block at 0x000001DECFC46720, 16 bytes long.
Data: < ´ÄÏÞ > E0 B4 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DECFC47300, 16 bytes long.
Data: <¸´ÄÏÞ > B8 B4 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DECFC447B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001DECFC47210, 16 bytes long.
Data: < ´ÄÏÞ > 90 B4 C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DECFC4B490, 992 bytes long.
Data: < rÄÏÞ °GÄÏÞ > 10 72 C4 CF DE 01 00 00 B0 47 C4 CF DE 01 00 00
{96} normal block at 0x000001DECFC443F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001DECFC472B0, 16 bytes long.
Data: < ^ÄÏÞ > F0 5E C4 CF DE 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001DECFC45EF0, 40 bytes long.
Data: <°rÄÏÞ CÄÏÞ > B0 72 C4 CF DE 01 00 00 F0 43 C4 CF DE 01 00 00
{71} normal block at 0x000001DECFC46B30, 16 bytes long.
Data: < K` > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DECFC46C70, 16 bytes long.
Data: <@ K` > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DECFC46DB0, 16 bytes long.
Data: < WH` > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DECFC468B0, 16 bytes long.
Data: <ØWH` > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DECFC46D60, 16 bytes long.
Data: <P H` > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DECFC46900, 16 bytes long.
Data: <0 H` > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DECFC47120, 16 bytes long.
Data: < H` > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DECFC467C0, 16 bytes long.
Data: < H` > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DECFC47030, 16 bytes long.
Data: <p H` > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DECFC46EA0, 16 bytes long.
Data: < ÀF` > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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