Task 38641481
| Name | tnks2_A27_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND3648_0 |
| Workunit | 31588652 |
| Created | 2 May 2026, 18:05:28 UTC |
| Sent | 2 May 2026, 18:05:29 UTC |
| Report deadline | 7 May 2026, 18:05:29 UTC |
| Received | 3 May 2026, 3:26:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642492 |
| Run time | 2 hours 15 min 53 sec |
| CPU time | 1 hours 51 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 548.25 MB |
| Peak swap size | 8.23 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:10:57 (23344): wrapper (7.9.26016): starting
03:10:57 (23344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
03:10:58 (23344): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:10:58 (23344): 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\3\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\3\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
05:26:12 (23344): C:/Windows/system32/cmd.exe exited; CPU time 6672.203125
05:26:12 (23344): 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: 120398685 bytes.
Dumping objects ->
{3835298} normal block at 0x000001A7A749CA40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001A7A5784F70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001A7A5784F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001A7A5784E90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001A7A5784CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001A7A74E75A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001A7A7493E20, 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) : {3835209} normal block at 0x000001A7A577DBC0, 8 bytes long.
Data: < ¸¥§ > 00 00 B8 A5 A7 01 00 00
{3834587} normal block at 0x000001A7A7493240, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001A7A577DAD0, 8 bytes long.
Data: <ÀSW§§ > C0 53 57 A7 A7 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A7A5771EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A7A576CB60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001A7A5785BF0, 16 bytes long.
Data: <(ix¥§ > 28 69 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A7A5785290, 16 bytes long.
Data: < ix¥§ > 00 69 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A7A5781230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001A7A5785BA0, 16 bytes long.
Data: <Øhx¥§ > D8 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A7A57856A0, 16 bytes long.
Data: <°hx¥§ > B0 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A7A5785B50, 16 bytes long.
Data: < hx¥§ > 88 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A7A5785B00, 16 bytes long.
Data: <`hx¥§ > 60 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A7A5784B10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001A7A57859C0, 16 bytes long.
Data: < %w¥§ > 88 25 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A7A5781A70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001A7A5785970, 16 bytes long.
Data: <`%w¥§ > 60 25 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A7A57852E0, 16 bytes long.
Data: <8%w¥§ > 38 25 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A7A5785920, 16 bytes long.
Data: < %w¥§ > 10 25 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A7A5785240, 16 bytes long.
Data: <è$w¥§ > E8 24 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A7A5785470, 16 bytes long.
Data: <À$w¥§ > C0 24 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A7A57860F0, 16 bytes long.
Data: < $w¥§ > 98 24 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A7A57813B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001A7A5785C40, 16 bytes long.
Data: <p$w¥§ > 70 24 77 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A7A5772470, 320 bytes long.
Data: <@\x¥§ ° x¥§ > 40 5C 78 A5 A7 01 00 00 B0 13 78 A5 A7 01 00 00
{275} normal block at 0x000001A7A5785EC0, 16 bytes long.
Data: <@hx¥§ > 40 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A7A57860A0, 16 bytes long.
Data: < hx¥§ > 18 68 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A7A57815F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001A7A5786140, 16 bytes long.
Data: <ðgx¥§ > F0 67 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A7A5781470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001A7A5785420, 16 bytes long.
Data: <8gx¥§ > 38 67 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A7A5786050, 16 bytes long.
Data: < gx¥§ > 10 67 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A7A57853D0, 16 bytes long.
Data: <èfx¥§ > E8 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A7A5785880, 16 bytes long.
Data: <Àfx¥§ > C0 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A7A5785740, 16 bytes long.
Data: < fx¥§ > 98 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A7A5786000, 16 bytes long.
Data: <pfx¥§ > 70 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A7A57857E0, 16 bytes long.
Data: < Jx¥§ > A0 4A 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A7A5784AA0, 40 bytes long.
Data: <àWx¥§  uN§§ > E0 57 78 A5 A7 01 00 00 A0 75 4E A7 A7 01 00 00
{261} normal block at 0x000001A7A5785380, 16 bytes long.
Data: <Pfx¥§ > 50 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A7A5785FB0, 16 bytes long.
Data: <(fx¥§ > 28 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A7A5781050, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001A7A57854C0, 16 bytes long.
Data: < fx¥§ > 00 66 78 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A7A5786600, 992 bytes long.
Data: <ÀTx¥§ P x¥§ > C0 54 78 A5 A7 01 00 00 50 10 78 A5 A7 01 00 00
{93} normal block at 0x000001A7A57819B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001A7A577D3F0, 16 bytes long.
Data: <Pûv¥§ > 50 FB 76 A5 A7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001A7A576FB50, 40 bytes long.
Data: <ðÓw¥§ ° x¥§ > F0 D3 77 A5 A7 01 00 00 B0 19 78 A5 A7 01 00 00
{70} normal block at 0x000001A7A577D670, 16 bytes long.
Data: < êÆéö > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A7A577DB70, 16 bytes long.
Data: <@éÆéö > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A7A577D350, 16 bytes long.
Data: <øWÃéö > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A7A577D490, 16 bytes long.
Data: <ØWÃéö > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A7A577D2B0, 16 bytes long.
Data: <P Ãéö > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A7A577DDF0, 16 bytes long.
Data: <0 Ãéö > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A7A577D3A0, 16 bytes long.
Data: <à Ãéö > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A7A577D080, 16 bytes long.
Data: < Ãéö > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A7A577D170, 16 bytes long.
Data: <p Ãéö > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A7A577D6C0, 16 bytes long.
Data: < ÀÁéö > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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