Task 38612963
| Name | p38_A16_A08_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND4972_0 |
| Workunit | 31565517 |
| Created | 16 Apr 2026, 14:09:21 UTC |
| Sent | 16 Apr 2026, 14:09:24 UTC |
| Report deadline | 21 Apr 2026, 14:09:24 UTC |
| Received | 17 Apr 2026, 18:20:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652044 |
| Run time | 7 hours 31 min 16 sec |
| CPU time | 6 hours 40 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,168.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.96 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
03:49:12 (17024): wrapper (7.9.26016): starting
03:49:12 (17024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
03:49:14 (17024): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:49:14 (17024): 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\BOINC2\slots\0\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\BOINC2\slots\0\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
11:19:32 (17024): C:/Windows/system32/cmd.exe exited; CPU time 24039.812500
11:19:32 (17024): 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: 376510057 bytes.
Dumping objects ->
{3835282} normal block at 0x000002890F4CBA50, 48 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835271} normal block at 0x000002890F4CAE80, 48 bytes long.
Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000002890F4CAC50, 48 bytes long.
Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61
{3835249} normal block at 0x000002890F4CB580, 48 bytes long.
Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000002890F4CB900, 48 bytes long.
Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61
{3835207} normal block at 0x000002890F46DD40, 64 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x000002890D72C5E0, 8 bytes long.
Data: < n ‰ > 00 00 6E 0D 89 02 00 00
{3833953} normal block at 0x000002890D72C400, 8 bytes long.
Data: <ðè ‰ > F0 E8 80 0D 89 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002890D720C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002890D72F470, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002890D735A80, 16 bytes long.
Data: <xór ‰ > 78 F3 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002890D735DA0, 16 bytes long.
Data: <Pór ‰ > 50 F3 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002890D730270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002890D7352B0, 16 bytes long.
Data: <(ór ‰ > 28 F3 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002890D735490, 16 bytes long.
Data: < ór ‰ > 00 F3 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002890D7353A0, 16 bytes long.
Data: <Øòr ‰ > D8 F2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002890D735D00, 16 bytes long.
Data: <°òr ‰ > B0 F2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002890D72E710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002890D735C10, 16 bytes long.
Data: < ®q ‰ > 88 AE 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002890D72FA90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002890D735580, 16 bytes long.
Data: <`®q ‰ > 60 AE 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002890D735670, 16 bytes long.
Data: <8®q ‰ > 38 AE 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002890D735350, 16 bytes long.
Data: < ®q ‰ > 10 AE 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002890D735A30, 16 bytes long.
Data: <è­q ‰ > E8 AD 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002890D735800, 16 bytes long.
Data: <À­q ‰ > C0 AD 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002890D7351C0, 16 bytes long.
Data: < ­q ‰ > 98 AD 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002890D7301B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002890D735E40, 16 bytes long.
Data: <p­q ‰ > 70 AD 71 0D 89 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002890D71AD70, 320 bytes long.
Data: <@^s ‰ ° s ‰ > 40 5E 73 0D 89 02 00 00 B0 01 73 0D 89 02 00 00
{272} normal block at 0x000002890D7359E0, 16 bytes long.
Data: < òr ‰ > 90 F2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002890D7356C0, 16 bytes long.
Data: <hòr ‰ > 68 F2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002890D72F910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002890D735BC0, 16 bytes long.
Data: <@òr ‰ > 40 F2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002890D730450, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002890D735990, 16 bytes long.
Data: < ñr ‰ > 88 F1 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002890D735F80, 16 bytes long.
Data: <`ñr ‰ > 60 F1 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002890D735440, 16 bytes long.
Data: <8ñr ‰ > 38 F1 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002890D735CB0, 16 bytes long.
Data: < ñr ‰ > 10 F1 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002890D735530, 16 bytes long.
Data: <èðr ‰ > E8 F0 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002890D735B70, 16 bytes long.
Data: <Àðr ‰ > C0 F0 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002890D7354E0, 16 bytes long.
Data: <°âr ‰ > B0 E2 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002890D72E2B0, 40 bytes long.
Data: <àTs ‰ @ÝF ‰ > E0 54 73 0D 89 02 00 00 40 DD 46 0F 89 02 00 00
{258} normal block at 0x000002890D735260, 16 bytes long.
Data: < ðr ‰ > A0 F0 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002890D735210, 16 bytes long.
Data: <xðr ‰ > 78 F0 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002890D72F5B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002890D735940, 16 bytes long.
Data: <Pðr ‰ > 50 F0 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002890D72F050, 992 bytes long.
Data: <@Ys ‰ °õr ‰ > 40 59 73 0D 89 02 00 00 B0 F5 72 0D 89 02 00 00
{90} normal block at 0x000002890D72F8B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002890D72C590, 16 bytes long.
Data: <àär ‰ > E0 E4 72 0D 89 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002890D72E4E0, 40 bytes long.
Data: < År ‰ °ør ‰ > 90 C5 72 0D 89 02 00 00 B0 F8 72 0D 89 02 00 00
{67} normal block at 0x000002890D72BEB0, 16 bytes long.
Data: < êɽö > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002890D72C220, 16 bytes long.
Data: <@éɽö > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002890D72BE60, 16 bytes long.
Data: <øWƽö > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002890D72C3B0, 16 bytes long.
Data: <ØWƽö > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002890D72BE10, 16 bytes long.
Data: <P ƽö > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002890D72C860, 16 bytes long.
Data: <0 ƽö > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002890D72C7C0, 16 bytes long.
Data: <à ƽö > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002890D72C360, 16 bytes long.
Data: < ƽö > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002890D72CC70, 16 bytes long.
Data: <p ƽö > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002890D72C540, 16 bytes long.
Data: < ÀĽö > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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