Task 38634951
| Name | p38_3_A05_A34_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND4017_0 |
| Workunit | 31583427 |
| Created | 28 Apr 2026, 12:47:26 UTC |
| Sent | 28 Apr 2026, 12:52:06 UTC |
| Report deadline | 3 May 2026, 12:52:06 UTC |
| Received | 29 Apr 2026, 15:41:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641718 |
| Run time | 9 hours 45 min 50 sec |
| CPU time | 9 hours 24 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,256.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.39 MB |
| Peak swap size | 2.51 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:56:39 (9684): wrapper (7.9.26016): starting
23:56:39 (9684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
23:56:42 (9684): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:42 (9684): 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\2\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\2\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
09:40:40 (9684): C:/Windows/system32/cmd.exe exited; CPU time 33876.625000
09:40:40 (9684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 380580027 bytes.
Dumping objects ->
{3835451} normal block at 0x000001DFE0819BB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x000001DFE08196E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000001DFE0819B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835418} normal block at 0x000001DFE081A290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000001DFE0819A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835376} normal block at 0x000001DFE26A9A60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835365} normal block at 0x000001DFE0807090, 235 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) : {3835362} normal block at 0x000001DFE08121B0, 8 bytes long.
Data: < àß > 00 00 90 E0 DF 01 00 00
{3834647} normal block at 0x000001DFE0803650, 235 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 0x000001DFE0810430, 8 bytes long.
Data: < äkâß > 90 E4 6B E2 DF 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DFE0809D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DFE07F3BB0, 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 0x000001DFE081DDC0, 16 bytes long.
Data: <Ø› àß > D8 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DFE081DC10, 16 bytes long.
Data: <°› àß > B0 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DFE0802820, 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 0x000001DFE081DAF0, 16 bytes long.
Data: < › àß > 88 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DFE081C860, 16 bytes long.
Data: <`› àß > 60 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DFE081CD70, 16 bytes long.
Data: <8› àß > 38 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DFE081D040, 16 bytes long.
Data: < › àß > 10 9B 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DFE0819E70, 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 0x000001DFE081CCE0, 16 bytes long.
Data: < Ë àß > 08 CB 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DFE0802B40, 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 0x000001DFE081D9D0, 16 bytes long.
Data: <àÊ àß > E0 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DFE081D790, 16 bytes long.
Data: <¸Ê àß > B8 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DFE081C740, 16 bytes long.
Data: < Ê àß > 90 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DFE081DA60, 16 bytes long.
Data: <hÊ àß > 68 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DFE081E630, 16 bytes long.
Data: <@Ê àß > 40 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DFE081DCA0, 16 bytes long.
Data: < Ê àß > 18 CA 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DFE0802640, 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 0x000001DFE081D550, 16 bytes long.
Data: <ðÉ àß > F0 C9 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DFE080C9F0, 320 bytes long.
Data: <PÕ àß @& àß > 50 D5 81 E0 DF 01 00 00 40 26 80 E0 DF 01 00 00
{269} normal block at 0x000001DFE081CE90, 16 bytes long.
Data: <ðš àß > F0 9A 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DFE081DEE0, 16 bytes long.
Data: <Èš àß > C8 9A 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DFE0802960, 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 0x000001DFE081CC50, 16 bytes long.
Data: < š àß > A0 9A 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DFE0802AA0, 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 0x000001DFE081D8B0, 16 bytes long.
Data: <è àß > E8 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DFE081D820, 16 bytes long.
Data: <À àß > C0 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DFE081E360, 16 bytes long.
Data: < àß > 98 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DFE081E510, 16 bytes long.
Data: <p àß > 70 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DFE081DB80, 16 bytes long.
Data: <H àß > 48 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DFE081D4C0, 16 bytes long.
Data: < àß > 20 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DFE081E240, 16 bytes long.
Data: < / àß > 00 2F 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DFE0802F00, 40 bytes long.
Data: <@â àß `šjâß > 40 E2 81 E0 DF 01 00 00 60 9A 6A E2 DF 01 00 00
{255} normal block at 0x000001DFE081D430, 16 bytes long.
Data: < àß > 00 99 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DFE081E3F0, 16 bytes long.
Data: <Ø àß > D8 98 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001DFE0802DC0, 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 0x000001DFE081D3A0, 16 bytes long.
Data: <° àß > B0 98 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001DFE08098B0, 992 bytes long.
Data: < Ó àß À- àß > A0 D3 81 E0 DF 01 00 00 C0 2D 80 E0 DF 01 00 00
{87} normal block at 0x000001DFE08028C0, 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 0x000001DFE0805EC0, 16 bytes long.
Data: < - àß > 20 2D 80 E0 DF 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001DFE0802D20, 40 bytes long.
Data: <À^ àß À( àß > C0 5E 80 E0 DF 01 00 00 C0 28 80 E0 DF 01 00 00
{64} normal block at 0x000001DFE08062B0, 16 bytes long.
Data: < ê ö > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DFE0805AD0, 16 bytes long.
Data: <@é ö > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DFE0805920, 16 bytes long.
Data: <øWŠ ö > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DFE0806220, 16 bytes long.
Data: <ØWŠ ö > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DFE0805890, 16 bytes long.
Data: <P Š ö > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DFE0805C80, 16 bytes long.
Data: <0 Š ö > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DFE0805D10, 16 bytes long.
Data: <à Š ö > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DFE0806190, 16 bytes long.
Data: < Š ö > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001DFE0805BF0, 16 bytes long.
Data: <p Š ö > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001DFE0805A40, 16 bytes long.
Data: < À ö > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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