Task 38629259
| Name | PTP1B_A01_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND7793_2 |
| Workunit | 31578629 |
| Created | 25 Apr 2026, 2:29:26 UTC |
| Sent | 25 Apr 2026, 2:29:33 UTC |
| Report deadline | 30 Apr 2026, 2:29:33 UTC |
| Received | 25 Apr 2026, 5:20:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636627 |
| Run time | 2 hours 32 min 6 sec |
| CPU time | 2 hours 29 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 604.99 MB |
| Peak swap size | 6.85 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:46:52 (8120): wrapper (7.9.26016): starting
22:46:52 (8120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
22:46:53 (8120): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:46:53 (8120): 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
01:18:11 (8120): C:/Windows/system32/cmd.exe exited; CPU time 8989.156250
01:18:11 (8120): 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: 157810431 bytes.
Dumping objects ->
{3835578} normal block at 0x000001BDF69DD230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x000001BDF69DC740, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001BDF4E04D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835545} normal block at 0x000001BDF4E04C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x000001BDF4E04BD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835503} normal block at 0x000001BDF6A24E10, 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) : {3835490} normal block at 0x000001BDF4DFD8A0, 8 bytes long.
Data: < Úô½ > 00 00 DA F4 BD 01 00 00
{3833951} normal block at 0x000001BDF4DFDD50, 8 bytes long.
Data: <À@àô½ > C0 40 E0 F4 BD 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BDF4DF0C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BDF4DF1E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001BDF4E05D30, 16 bytes long.
Data: <hfàô½ > 68 66 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BDF4E05AB0, 16 bytes long.
Data: <@fàô½ > 40 66 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BDF4E01510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001BDF4E06230, 16 bytes long.
Data: < fàô½ > 18 66 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BDF4E05BF0, 16 bytes long.
Data: <ðeàô½ > F0 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BDF4E05510, 16 bytes long.
Data: <Èeàô½ > C8 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BDF4E061E0, 16 bytes long.
Data: < eàô½ > A0 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BDF4E04E00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001BDF4E053D0, 16 bytes long.
Data: < ßô½ > 88 09 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BDF4E01150, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001BDF4E05A60, 16 bytes long.
Data: <` ßô½ > 60 09 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BDF4E05EC0, 16 bytes long.
Data: <8 ßô½ > 38 09 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BDF4E05A10, 16 bytes long.
Data: < ßô½ > 10 09 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BDF4E06190, 16 bytes long.
Data: <è ßô½ > E8 08 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BDF4E05C90, 16 bytes long.
Data: <À ßô½ > C0 08 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BDF4E05380, 16 bytes long.
Data: < ßô½ > 98 08 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BDF4E00EB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001BDF4E06000, 16 bytes long.
Data: <p ßô½ > 70 08 DF F4 BD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BDF4DF0870, 320 bytes long.
Data: < `àô½ ° àô½ > 00 60 E0 F4 BD 01 00 00 B0 0E E0 F4 BD 01 00 00
{271} normal block at 0x000001BDF4E06280, 16 bytes long.
Data: < eàô½ > 80 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BDF4E060A0, 16 bytes long.
Data: <Xeàô½ > 58 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BDF4E01390, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001BDF4E05FB0, 16 bytes long.
Data: <0eàô½ > 30 65 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BDF4E01090, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001BDF4E06140, 16 bytes long.
Data: <xdàô½ > 78 64 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BDF4E05B50, 16 bytes long.
Data: <Pdàô½ > 50 64 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BDF4E057E0, 16 bytes long.
Data: <(dàô½ > 28 64 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BDF4E05470, 16 bytes long.
Data: < dàô½ > 00 64 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BDF4E05790, 16 bytes long.
Data: <Øcàô½ > D8 63 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BDF4E054C0, 16 bytes long.
Data: <°càô½ > B0 63 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BDF4E055B0, 16 bytes long.
Data: <pNàô½ > 70 4E E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BDF4E04E70, 40 bytes long.
Data: <°Uàô½ N¢ö½ > B0 55 E0 F4 BD 01 00 00 10 4E A2 F6 BD 01 00 00
{257} normal block at 0x000001BDF4E05740, 16 bytes long.
Data: < càô½ > 90 63 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BDF4E05880, 16 bytes long.
Data: <hcàô½ > 68 63 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BDF4E016F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001BDF4E059C0, 16 bytes long.
Data: <@càô½ > 40 63 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001BDF4E06340, 992 bytes long.
Data: <ÀYàô½ ð àô½ > C0 59 E0 F4 BD 01 00 00 F0 16 E0 F4 BD 01 00 00
{89} normal block at 0x000001BDF4E008B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001BDF4DFDC60, 16 bytes long.
Data: <àGàô½ > E0 47 E0 F4 BD 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001BDF4E047E0, 40 bytes long.
Data: <`Üßô½ ° àô½ > 60 DC DF F4 BD 01 00 00 B0 08 E0 F4 BD 01 00 00
{66} normal block at 0x000001BDF4DFDCB0, 16 bytes long.
Data: < êÆÏö > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BDF4DFD6C0, 16 bytes long.
Data: <@éÆÏö > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BDF4DFD3A0, 16 bytes long.
Data: <øWÃÏö > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BDF4DFD620, 16 bytes long.
Data: <ØWÃÏö > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BDF4DFD5D0, 16 bytes long.
Data: <P ÃÏö > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BDF4DFDBC0, 16 bytes long.
Data: <0 ÃÏö > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BDF4DFDF30, 16 bytes long.
Data: <à ÃÏö > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BDF4DFDB20, 16 bytes long.
Data: < ÃÏö > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BDF4DFD990, 16 bytes long.
Data: <p ÃÏö > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BDF4DFDE90, 16 bytes long.
Data: < ÀÁÏö > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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