Task 38612016
| Name | p38_A18_A08_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND2906_0 |
| Workunit | 31564668 |
| Created | 16 Apr 2026, 2:03:11 UTC |
| Sent | 16 Apr 2026, 2:03:17 UTC |
| Report deadline | 21 Apr 2026, 2:03:17 UTC |
| Received | 16 Apr 2026, 16:42:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651346 |
| Run time | 7 hours 45 min 49 sec |
| CPU time | 7 hours 33 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.93 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:35:10 (3372): wrapper (7.9.26016): starting
03:35:10 (3372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
03:35:11 (3372): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:35:11 (3372): 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
11:20:12 (3372): C:/Windows/system32/cmd.exe exited; CPU time 27219.859375
11:20:12 (3372): 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: 330461633 bytes.
Dumping objects ->
{3835568} normal block at 0x000002242DDD2C60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835557} normal block at 0x000002242DDD2E20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835546} normal block at 0x000002242DDD3280, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835535} normal block at 0x000002242DDD2DB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835524} normal block at 0x000002242DDD2BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835493} normal block at 0x000002242FA87D40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x000002242DDBF5A0, 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) : {3835479} normal block at 0x000002242DDCD0F0, 8 bytes long.
Data: < .$ > 00 00 19 2E 24 02 00 00
{3834703} normal block at 0x000002242DDBF6D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000002242DDCD9B0, 8 bytes long.
Data: < 5®/$ > 20 35 AE 2F 24 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002242DDC12D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002242DDC1780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002242DDD42F0, 16 bytes long.
Data: <ØOÝ-$ > D8 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002242DDD3DF0, 16 bytes long.
Data: <°OÝ-$ > B0 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002242DDD1040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002242DDD3EE0, 16 bytes long.
Data: < OÝ-$ > 88 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002242DDD42A0, 16 bytes long.
Data: <`OÝ-$ > 60 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002242DDD41B0, 16 bytes long.
Data: <8OÝ-$ > 38 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002242DDD4660, 16 bytes long.
Data: < OÝ-$ > 10 4F DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002242DDBC470, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002242DDD40C0, 16 bytes long.
Data: <8òÛ-$ > 38 F2 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002242DDD0B00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002242DDD4070, 16 bytes long.
Data: < òÛ-$ > 10 F2 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002242DDD3B20, 16 bytes long.
Data: <èñÛ-$ > E8 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002242DDD3A80, 16 bytes long.
Data: <ÀñÛ-$ > C0 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002242DDD3FD0, 16 bytes long.
Data: < ñÛ-$ > 98 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002242DDD3990, 16 bytes long.
Data: <pñÛ-$ > 70 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002242DDD4610, 16 bytes long.
Data: <HñÛ-$ > 48 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002242DDD1160, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002242DDD3D00, 16 bytes long.
Data: < ñÛ-$ > 20 F1 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002242DDBF120, 320 bytes long.
Data: < =Ý-$ ` Ý-$ > 00 3D DD 2D 24 02 00 00 60 11 DD 2D 24 02 00 00
{273} normal block at 0x000002242DDD4570, 16 bytes long.
Data: <ðNÝ-$ > F0 4E DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002242DDD44D0, 16 bytes long.
Data: <ÈNÝ-$ > C8 4E DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002242DDD05C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002242DDD3C10, 16 bytes long.
Data: < NÝ-$ > A0 4E DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002242DDD12E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002242DDD4840, 16 bytes long.
Data: <èMÝ-$ > E8 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002242DDD45C0, 16 bytes long.
Data: <ÀMÝ-$ > C0 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002242DDD3E90, 16 bytes long.
Data: < MÝ-$ > 98 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002242DDD3AD0, 16 bytes long.
Data: <pMÝ-$ > 70 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002242DDD4020, 16 bytes long.
Data: <HMÝ-$ > 48 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002242DDD4750, 16 bytes long.
Data: < MÝ-$ > 20 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002242DDD3940, 16 bytes long.
Data: < âÛ-$ > 10 E2 DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002242DDBE210, 40 bytes long.
Data: <@9Ý-$ @}¨/$ > 40 39 DD 2D 24 02 00 00 40 7D A8 2F 24 02 00 00
{259} normal block at 0x000002242DDD46B0, 16 bytes long.
Data: < MÝ-$ > 00 4D DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002242DDD4520, 16 bytes long.
Data: <ØLÝ-$ > D8 4C DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002242DDD1280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002242DDD3A30, 16 bytes long.
Data: <°LÝ-$ > B0 4C DD 2D 24 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002242DDD4CB0, 992 bytes long.
Data: <0:Ý-$ Ý-$ > 30 3A DD 2D 24 02 00 00 80 12 DD 2D 24 02 00 00
{91} normal block at 0x000002242DDD1220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002242DDCD820, 16 bytes long.
Data: < ®Û-$ > 80 AE DB 2D 24 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002242DDBAE80, 40 bytes long.
Data: < ØÜ-$ Ý-$ > 20 D8 DC 2D 24 02 00 00 20 12 DD 2D 24 02 00 00
{68} normal block at 0x000002242DDCD5F0, 16 bytes long.
Data: < ê“Ù÷ > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002242DDCD550, 16 bytes long.
Data: <@é“Ù÷ > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002242DDCD5A0, 16 bytes long.
Data: <øW Ù÷ > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002242DDCD370, 16 bytes long.
Data: <ØW Ù÷ > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002242DDCD8C0, 16 bytes long.
Data: <P Ù÷ > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002242DDCD690, 16 bytes long.
Data: <0 Ù÷ > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002242DDCD780, 16 bytes long.
Data: <à Ù÷ > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002242DDCDC30, 16 bytes long.
Data: < Ù÷ > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002242DDCD140, 16 bytes long.
Data: <p Ù÷ > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002242DDCD960, 16 bytes long.
Data: < ÀŽÙ÷ > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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