Task 38618807
| Name | p38_2_A02_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND6053_0 |
| Workunit | 31570248 |
| Created | 18 Apr 2026, 15:57:40 UTC |
| Sent | 18 Apr 2026, 15:57:56 UTC |
| Report deadline | 23 Apr 2026, 15:57:56 UTC |
| Received | 19 Apr 2026, 12:43:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 592673 |
| Run time | 5 hours 41 min 39 sec |
| CPU time | 4 hours 43 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,994.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.81 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:01:21 (11544): wrapper (7.9.26016): starting
09:01:21 (11544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
09:01:23 (11544): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:01:23 (11544): 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\5\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\5\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
14:40:22 (11544): C:/Windows/system32/cmd.exe exited; CPU time 17007.640625
14:40:22 (11544): 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: 246714681 bytes.
Dumping objects ->
{3835326} normal block at 0x00000274DB9F4B00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835315} normal block at 0x00000274DB9F3FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x00000274DB9F4160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835293} normal block at 0x00000274DB9F3F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x00000274DB9F40F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835251} normal block at 0x00000274DD51B050, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000274DB9C82C0, 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) : {3835237} normal block at 0x00000274DB9D04D0, 8 bytes long.
Data: < /Ýt > 00 00 2F DD 74 02 00 00
{3834587} normal block at 0x00000274DB9C7E80, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x00000274DB9D0430, 8 bytes long.
Data: <À®›Ût > C0 AE 9B DB 74 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000274DB9D0740, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000274DB9B5CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000274DB9C6970, 16 bytes long.
Data: <h Ût > 68 1D 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000274DB9C6920, 16 bytes long.
Data: <@ Ût > 40 1D 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000274DB9CC030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000274DB9C6880, 16 bytes long.
Data: < Ût > 18 1D 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000274DB9C6830, 16 bytes long.
Data: <ð Ût > F0 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000274DB9C66F0, 16 bytes long.
Data: <È Ût > C8 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000274DB9C65B0, 16 bytes long.
Data: <  Ût > A0 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000274DB9CAC50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000274DB9C6560, 16 bytes long.
Data: <x\›Ût > 78 5C 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000274DB9CC090, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000274DB9C5D90, 16 bytes long.
Data: <P\›Ût > 50 5C 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000274DB9C6380, 16 bytes long.
Data: <(\›Ût > 28 5C 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000274DB9C5D40, 16 bytes long.
Data: < \›Ût > 00 5C 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000274DB9C5CF0, 16 bytes long.
Data: <Ø[›Ût > D8 5B 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000274DB9D03E0, 16 bytes long.
Data: <°[›Ût > B0 5B 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000274DB9D0250, 16 bytes long.
Data: < [›Ût > 88 5B 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000274DB9CC0F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000274DB9D01B0, 16 bytes long.
Data: <`[›Ût > 60 5B 9B DB 74 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000274DB9B5B60, 320 bytes long.
Data: <° Ût ðÀœÛt > B0 01 9D DB 74 02 00 00 F0 C0 9C DB 74 02 00 00
{269} normal block at 0x00000274DB9D0160, 16 bytes long.
Data: < Ût > 80 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000274DB9D0070, 16 bytes long.
Data: <X Ût > 58 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000274DB9CCB10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000274DB9D0020, 16 bytes long.
Data: <0 Ût > 30 1C 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000274DB9CC510, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000274DB9CFFD0, 16 bytes long.
Data: <x Ût > 78 1B 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000274DB9D0200, 16 bytes long.
Data: <P Ût > 50 1B 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000274DB9D0110, 16 bytes long.
Data: <( Ût > 28 1B 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000274DB9D0480, 16 bytes long.
Data: < Ût > 00 1B 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000274DB9D0340, 16 bytes long.
Data: <Ø Ût > D8 1A 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000274DB9CFF80, 16 bytes long.
Data: <° Ût > B0 1A 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000274DB9D0390, 16 bytes long.
Data: <@©œÛt > 40 A9 9C DB 74 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000274DB9CA940, 40 bytes long.
Data: < Ût P°QÝt > 90 03 9D DB 74 02 00 00 50 B0 51 DD 74 02 00 00
{255} normal block at 0x00000274DB9D02A0, 16 bytes long.
Data: < Ût > 90 1A 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000274DB9CFF30, 16 bytes long.
Data: <h Ût > 68 1A 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000274DB9CBE50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000274DB9D00C0, 16 bytes long.
Data: <@ Ût > 40 1A 9D DB 74 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000274DB9D1A40, 992 bytes long.
Data: <À Ût P¾œÛt > C0 00 9D DB 74 02 00 00 50 BE 9C DB 74 02 00 00
{87} normal block at 0x00000274DB9CCCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000274DB9C6150, 16 bytes long.
Data: <À¬œÛt > C0 AC 9C DB 74 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000274DB9CACC0, 40 bytes long.
Data: <PaœÛt ðÌœÛt > 50 61 9C DB 74 02 00 00 F0 CC 9C DB 74 02 00 00
{64} normal block at 0x00000274DB9C5C50, 16 bytes long.
Data: < ê>%ö > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000274DB9C6740, 16 bytes long.
Data: <@é>%ö > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000274DB9C66A0, 16 bytes long.
Data: <øW;%ö > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000274DB9C5F70, 16 bytes long.
Data: <ØW;%ö > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000274DB9C68D0, 16 bytes long.
Data: <P ;%ö > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000274DB9C6600, 16 bytes long.
Data: <0 ;%ö > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000274DB9C5C00, 16 bytes long.
Data: <à ;%ö > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000274DB9C5ED0, 16 bytes long.
Data: < ;%ö > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000274DB9C6B00, 16 bytes long.
Data: <p ;%ö > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000274DB9C6510, 16 bytes long.
Data: < À9%ö > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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