Task 38609057
| Name | p38_A08_A01_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND6599_1 |
| Workunit | 31562191 |
| Created | 14 Apr 2026, 20:40:48 UTC |
| Sent | 14 Apr 2026, 20:41:03 UTC |
| Report deadline | 19 Apr 2026, 20:41:03 UTC |
| Received | 15 Apr 2026, 19:23:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648946 |
| Run time | 4 hours 6 min 27 sec |
| CPU time | 3 hours 44 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,877.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.91 MB |
| Peak swap size | 5.42 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:52:51 (20628): wrapper (7.9.26016): starting
08:52:51 (20628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
08:52:52 (20628): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:52:52 (20628): 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\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\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:58:24 (20628): C:/Windows/system32/cmd.exe exited; CPU time 13495.968750
12:58:24 (20628): 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: 261293485 bytes.
Dumping objects ->
{3835315} normal block at 0x000001F4CC793900, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x000001F4CA9C5520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x000001F4CA9C52F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835282} normal block at 0x000001F4CA9C5280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835271} normal block at 0x000001F4CA9C5210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835240} normal block at 0x000001F4CC70B330, 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) : {3835227} normal block at 0x000001F4CA9BD900, 8 bytes long.
Data: < ãÊô > 00 00 E3 CA F4 01 00 00
{3833963} normal block at 0x000001F4CA9BDE00, 8 bytes long.
Data: < ÙšÊô > A0 D9 9A CA F4 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F4CA9B14B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F4CA9B1FD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F4CA9C6B60, 16 bytes long.
Data: <HoœÊô > 48 6F 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F4CA9C5E40, 16 bytes long.
Data: < oœÊô > 20 6F 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4CA9C0650, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F4CA9C5EE0, 16 bytes long.
Data: <ønœÊô > F8 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4CA9C6160, 16 bytes long.
Data: <ÐnœÊô > D0 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4CA9C62A0, 16 bytes long.
Data: <¨nœÊô > A8 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F4CA9C6A20, 16 bytes long.
Data: < nœÊô > 80 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F4CA9C53D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F4CA9C6700, 16 bytes long.
Data: < +›Êô > 98 2B 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F4CA9BFE10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F4CA9C6B10, 16 bytes long.
Data: <p+›Êô > 70 2B 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4CA9C5FD0, 16 bytes long.
Data: <H+›Êô > 48 2B 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4CA9C6840, 16 bytes long.
Data: < +›Êô > 20 2B 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4CA9C69D0, 16 bytes long.
Data: <ø*›Êô > F8 2A 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4CA9C5F80, 16 bytes long.
Data: <Ð*›Êô > D0 2A 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F4CA9C6660, 16 bytes long.
Data: <¨*›Êô > A8 2A 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F4CA9BFBD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F4CA9C67F0, 16 bytes long.
Data: < *›Êô > 80 2A 9B CA F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4CA9B2A80, 320 bytes long.
Data: <ðgœÊô Ðû›Êô > F0 67 9C CA F4 01 00 00 D0 FB 9B CA F4 01 00 00
{277} normal block at 0x000001F4CA9C66B0, 16 bytes long.
Data: <`nœÊô > 60 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F4CA9C6610, 16 bytes long.
Data: <8nœÊô > 38 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4CA9C0530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F4CA9C60C0, 16 bytes long.
Data: < nœÊô > 10 6E 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4CA9C0710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F4CA9C6250, 16 bytes long.
Data: <XmœÊô > 58 6D 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4CA9C6070, 16 bytes long.
Data: <0mœÊô > 30 6D 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F4CA9C6AC0, 16 bytes long.
Data: < mœÊô > 08 6D 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F4CA9C6980, 16 bytes long.
Data: <àlœÊô > E0 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F4CA9C6930, 16 bytes long.
Data: <¸lœÊô > B8 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F4CA9C5D50, 16 bytes long.
Data: < lœÊô > 90 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F4CA9C6750, 16 bytes long.
Data: <`SœÊô > 60 53 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F4CA9C5360, 40 bytes long.
Data: <PgœÊô 0³pÌô > 50 67 9C CA F4 01 00 00 30 B3 70 CC F4 01 00 00
{263} normal block at 0x000001F4CA9C6890, 16 bytes long.
Data: <plœÊô > 70 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F4CA9C6520, 16 bytes long.
Data: <HlœÊô > 48 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F4CA9BFB70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F4CA9C65C0, 16 bytes long.
Data: < lœÊô > 20 6C 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F4CA9C6C20, 992 bytes long.
Data: <ÀeœÊô pû›Êô > C0 65 9C CA F4 01 00 00 70 FB 9B CA F4 01 00 00
{95} normal block at 0x000001F4CA9BFDB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F4CA9BD8B0, 16 bytes long.
Data: <° œÊô > B0 10 9C CA F4 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F4CA9C10B0, 40 bytes long.
Data: <°Ø›Êô °ý›Êô > B0 D8 9B CA F4 01 00 00 B0 FD 9B CA F4 01 00 00
{72} normal block at 0x000001F4CA9BD630, 16 bytes long.
Data: < ê2 ö > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F4CA9BE440, 16 bytes long.
Data: <@é2 ö > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F4CA9BD5E0, 16 bytes long.
Data: <øW/ ö > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F4CA9BE3F0, 16 bytes long.
Data: <ØW/ ö > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F4CA9BE030, 16 bytes long.
Data: <P / ö > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F4CA9BDFE0, 16 bytes long.
Data: <0 / ö > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F4CA9BDF90, 16 bytes long.
Data: <à / ö > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F4CA9BDB30, 16 bytes long.
Data: < / ö > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F4CA9BDA40, 16 bytes long.
Data: <p / ö > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F4CA9BD6D0, 16 bytes long.
Data: < À- ö > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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