Task 38636761
| Name | p38_3_A11_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND7216_1 |
| Workunit | 31583496 |
| Created | 29 Apr 2026, 9:56:09 UTC |
| Sent | 29 Apr 2026, 9:56:12 UTC |
| Report deadline | 4 May 2026, 9:56:12 UTC |
| Received | 30 Apr 2026, 0:13:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620393 |
| Run time | 4 hours 9 min 37 sec |
| CPU time | 4 hours 1 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 41,942.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.92 MB |
| Peak swap size | 8.41 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:04:46 (35212): wrapper (7.9.26016): starting
22:04:46 (35212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
22:04:47 (35212): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:47 (35212): 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\8\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\8\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
02:13:02 (35212): C:/Windows/system32/cmd.exe exited; CPU time 14472.046875
02:13:02 (35212): 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: 285128085 bytes.
Dumping objects ->
{3835208} normal block at 0x000001FCAA7B6480, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x000001FCAA7B6410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001FCAA7B6640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835175} normal block at 0x000001FCAA7B63A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000001FCAA7B6330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835133} normal block at 0x000001FCAC645FE0, 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) : {3835120} normal block at 0x000001FCAA7AE2A0, 8 bytes long.
Data: < Öªü > 00 00 D6 AA FC 01 00 00
{3833961} normal block at 0x000001FCAA7AD940, 8 bytes long.
Data: < Fj¬ü > A0 46 6A AC FC 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FCAA7A1690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FCAA7A27A0, 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 0x000001FCAA7B5D40, 16 bytes long.
Data: <8m{ªü > 38 6D 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FCAA7B5CF0, 16 bytes long.
Data: < m{ªü > 10 6D 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FCAA7B0060, 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 0x000001FCAA7B5A20, 16 bytes long.
Data: <èl{ªü > E8 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FCAA7B59D0, 16 bytes long.
Data: <Àl{ªü > C0 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FCAA7B5020, 16 bytes long.
Data: < l{ªü > 98 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FCAA7B5CA0, 16 bytes long.
Data: <pl{ªü > 70 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FCAA7B66B0, 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 0x000001FCAA7B57F0, 16 bytes long.
Data: <Ø zªü > D8 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FCAA7AFB20, 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 0x000001FCAA7B4E90, 16 bytes long.
Data: <° zªü > B0 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FCAA7B5980, 16 bytes long.
Data: < zªü > 88 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FCAA7B5C50, 16 bytes long.
Data: <` zªü > 60 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FCAA7B5A70, 16 bytes long.
Data: <8 zªü > 38 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FCAA7B57A0, 16 bytes long.
Data: < zªü > 10 08 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FCAA7B4E40, 16 bytes long.
Data: <è zªü > E8 07 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FCAA7B0240, 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 0x000001FCAA7B5750, 16 bytes long.
Data: <À zªü > C0 07 7A AA FC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FCAA7A07C0, 320 bytes long.
Data: <PW{ªü @ {ªü > 50 57 7B AA FC 01 00 00 40 02 7B AA FC 01 00 00
{276} normal block at 0x000001FCAA7B56B0, 16 bytes long.
Data: <Pl{ªü > 50 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FCAA7B52F0, 16 bytes long.
Data: <(l{ªü > 28 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FCAA7B03C0, 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 0x000001FCAA7B5660, 16 bytes long.
Data: < l{ªü > 00 6C 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FCAA7AFAC0, 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 0x000001FCAA7B58E0, 16 bytes long.
Data: <Hk{ªü > 48 6B 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FCAA7B5C00, 16 bytes long.
Data: < k{ªü > 20 6B 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FCAA7B5570, 16 bytes long.
Data: <øj{ªü > F8 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FCAA7B5070, 16 bytes long.
Data: <Ðj{ªü > D0 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FCAA7B52A0, 16 bytes long.
Data: <¨j{ªü > A8 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FCAA7B54D0, 16 bytes long.
Data: < j{ªü > 80 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FCAA7B5610, 16 bytes long.
Data: <Pi{ªü > 50 69 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FCAA7B6950, 40 bytes long.
Data: < V{ªü à_d¬ü > 10 56 7B AA FC 01 00 00 E0 5F 64 AC FC 01 00 00
{262} normal block at 0x000001FCAA7B5390, 16 bytes long.
Data: <`j{ªü > 60 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FCAA7B5BB0, 16 bytes long.
Data: <8j{ªü > 38 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FCAA7B0360, 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 0x000001FCAA7B5430, 16 bytes long.
Data: < j{ªü > 10 6A 7B AA FC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FCAA7B6A10, 992 bytes long.
Data: <0T{ªü ` {ªü > 30 54 7B AA FC 01 00 00 60 03 7B AA FC 01 00 00
{94} normal block at 0x000001FCAA7B0000, 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 0x000001FCAA7AD8A0, 16 bytes long.
Data: < Çyªü > A0 C7 79 AA FC 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001FCAA79C7A0, 40 bytes long.
Data: < Øzªü {ªü > A0 D8 7A AA FC 01 00 00 00 00 7B AA FC 01 00 00
{71} normal block at 0x000001FCAA7AE250, 16 bytes long.
Data: < êž;ö > 80 EA 9E 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FCAA7ADE40, 16 bytes long.
Data: <@éž;ö > 40 E9 9E 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FCAA7AD620, 16 bytes long.
Data: <øW›;ö > F8 57 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FCAA7ADFD0, 16 bytes long.
Data: <ØW›;ö > D8 57 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FCAA7AD3F0, 16 bytes long.
Data: <P ›;ö > 50 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FCAA7AE1B0, 16 bytes long.
Data: <0 ›;ö > 30 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FCAA7AD800, 16 bytes long.
Data: <à ›;ö > E0 02 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FCAA7ADBC0, 16 bytes long.
Data: < ›;ö > 10 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FCAA7ADF30, 16 bytes long.
Data: <p ›;ö > 70 04 9B 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FCAA7ADEE0, 16 bytes long.
Data: < À ;ö > 18 C0 99 3B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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