Task 38640864
| Name | shp2_A12_A02_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND0705_0 |
| Workunit | 31588152 |
| Created | 1 May 2026, 23:58:50 UTC |
| Sent | 1 May 2026, 23:58:56 UTC |
| Report deadline | 6 May 2026, 23:58:56 UTC |
| Received | 2 May 2026, 7:26:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613742 |
| Run time | 5 hours 43 min 30 sec |
| CPU time | 5 hours 43 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,171.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 892.31 MB |
| Peak swap size | 5.79 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:44:34 (15184): wrapper (7.9.26016): starting
04:44:34 (15184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
04:44:36 (15184): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:44:36 (15184): 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\9\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\9\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
10:24:42 (15184): C:/Windows/system32/cmd.exe exited; CPU time 20610.515625
10:24:42 (15184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 268267427 bytes.
Dumping objects ->
{3835233} normal block at 0x000002A5787112C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000002A578711250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000002A578710AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000002A578710FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000002A578710ED0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x000002A57880B3C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000002A576BC5E90, 140 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) : {3835144} normal block at 0x000002A576B7ACE0, 8 bytes long.
Data: < ²v¥ > 00 00 B2 76 A5 02 00 00
{3834542} normal block at 0x000002A576BC6780, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002A576B7AF60, 8 bytes long.
Data: <@L¶v¥ > 40 4C B6 76 A5 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A576B64520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A576B66350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002A576B7AF10, 16 bytes long.
Data: <È¿·v¥ > C8 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A576B7AE70, 16 bytes long.
Data: < ¿·v¥ > A0 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A576B77000, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002A576B7B500, 16 bytes long.
Data: <x¿·v¥ > 78 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A576B7AE20, 16 bytes long.
Data: <P¿·v¥ > 50 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A576B7ADD0, 16 bytes long.
Data: <(¿·v¥ > 28 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A576B7B050, 16 bytes long.
Data: < ¿·v¥ > 00 BF B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A576B76CA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002A576B7AD80, 16 bytes long.
Data: <ÈA¶v¥ > C8 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A576B77660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002A576B7B0F0, 16 bytes long.
Data: < A¶v¥ > A0 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A576B7BAF0, 16 bytes long.
Data: <xA¶v¥ > 78 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A576B7B000, 16 bytes long.
Data: <PA¶v¥ > 50 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A576B7BAA0, 16 bytes long.
Data: <(A¶v¥ > 28 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A576B7B690, 16 bytes long.
Data: < A¶v¥ > 00 41 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A576B7B0A0, 16 bytes long.
Data: <Ø@¶v¥ > D8 40 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A576B76EE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002A576B7B7D0, 16 bytes long.
Data: <°@¶v¥ > B0 40 B6 76 A5 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A576B640B0, 320 bytes long.
Data: <з·v¥ àn·v¥ > D0 B7 B7 76 A5 02 00 00 E0 6E B7 76 A5 02 00 00
{274} normal block at 0x000002A576B7B870, 16 bytes long.
Data: <ྷv¥ > E0 BE B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A576B7B640, 16 bytes long.
Data: <¸¾·v¥ > B8 BE B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A576B770C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002A576B7B960, 16 bytes long.
Data: < ¾·v¥ > 90 BE B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A576B77540, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002A576B7B820, 16 bytes long.
Data: <ؽ·v¥ > D8 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A576B7B780, 16 bytes long.
Data: <°½·v¥ > B0 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A576B7B910, 16 bytes long.
Data: < ½·v¥ > 88 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A576B7BC30, 16 bytes long.
Data: <`½·v¥ > 60 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A576B7B730, 16 bytes long.
Data: <8½·v¥ > 38 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A576B7BB90, 16 bytes long.
Data: < ½·v¥ > 10 BD B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A576B7B410, 16 bytes long.
Data: <Àk·v¥ > C0 6B B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A576B76BC0, 40 bytes long.
Data: < ´·v¥ À³ x¥ > 10 B4 B7 76 A5 02 00 00 C0 B3 80 78 A5 02 00 00
{260} normal block at 0x000002A576B7B280, 16 bytes long.
Data: <ð¼·v¥ > F0 BC B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A576B7AD30, 16 bytes long.
Data: <ȼ·v¥ > C8 BC B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A576B77360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002A576B7B230, 16 bytes long.
Data: < ¼·v¥ > A0 BC B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A576B7BCA0, 992 bytes long.
Data: <0²·v¥ `s·v¥ > 30 B2 B7 76 A5 02 00 00 60 73 B7 76 A5 02 00 00
{92} normal block at 0x000002A576B77780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002A576B6F750, 16 bytes long.
Data: <pj·v¥ > 70 6A B7 76 A5 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A576B76A70, 40 bytes long.
Data: <P÷¶v¥ w·v¥ > 50 F7 B6 76 A5 02 00 00 80 77 B7 76 A5 02 00 00
{69} normal block at 0x000002A576B6F9D0, 16 bytes long.
Data: < ê Á÷ > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A576B6F6B0, 16 bytes long.
Data: <@é Á÷ > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A576B6FB60, 16 bytes long.
Data: <øW Á÷ > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A576B6FED0, 16 bytes long.
Data: <ØW Á÷ > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A576B6F570, 16 bytes long.
Data: <P Á÷ > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A576B6F980, 16 bytes long.
Data: <0 Á÷ > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A576B6F840, 16 bytes long.
Data: <à Á÷ > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A576B6FC00, 16 bytes long.
Data: < Á÷ > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A576B6FDE0, 16 bytes long.
Data: <p Á÷ > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A576B6F110, 16 bytes long.
Data: < À Á÷ > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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