Task 38631776
| Name | MCL1_RE_A29_A11_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND6382_2 |
| Workunit | 31579289 |
| Created | 26 Apr 2026, 3:04:03 UTC |
| Sent | 26 Apr 2026, 3:04:20 UTC |
| Report deadline | 1 May 2026, 3:04:20 UTC |
| Received | 7 May 2026, 16:04:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651254 |
| Run time | 3 hours 51 min 20 sec |
| CPU time | 3 hours 44 min 46 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 16,205.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 488.28 MB |
| Peak swap size | 8.06 GB |
| Peak disk usage | 3.45 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:11:42 (23392): wrapper (7.9.26016): starting
21:11:42 (23392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
21:11:44 (23392): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:11:44 (23392): 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 'F:\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 'F:\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
01:01:39 (23392): C:/Windows/system32/cmd.exe exited; CPU time 13486.468750
01:01:39 (23392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 300994615 bytes.
Dumping objects ->
{3835196} normal block at 0x00000280F55E82D0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835185} normal block at 0x00000280F8106B60, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835174} normal block at 0x00000280F8106E60, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835163} normal block at 0x00000280F8107EE0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835152} normal block at 0x00000280F8107B80, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{3835121} normal block at 0x00000280F55E8260, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x00000280F55DC430, 8 bytes long.
Data: < ›õ > 00 00 9B F5 80 02 00 00
{3833959} normal block at 0x00000280F55DCA70, 8 bytes long.
Data: < æú÷ > 20 E6 FA F7 80 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000280F55D2F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000280F55D4A30, 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 0x00000280F55E7AC0, 16 bytes long.
Data: <8 ^õ > 38 80 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000280F55E6D50, 16 bytes long.
Data: < ^õ > 10 80 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000280F55E3DA0, 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 0x00000280F55E6FD0, 16 bytes long.
Data: <è ^õ > E8 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000280F55E7A70, 16 bytes long.
Data: <À ^õ > C0 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000280F55E79D0, 16 bytes long.
Data: < ^õ > 98 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000280F55E7890, 16 bytes long.
Data: <p ^õ > 70 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000280F55E8570, 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 0x00000280F55E7CA0, 16 bytes long.
Data: <Èþ\õ > C8 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000280F55E3EC0, 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 0x00000280F55E7840, 16 bytes long.
Data: < þ\õ > A0 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000280F55E76B0, 16 bytes long.
Data: <xþ\õ > 78 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000280F55E7B10, 16 bytes long.
Data: <Pþ\õ > 50 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000280F55E7B60, 16 bytes long.
Data: <(þ\õ > 28 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000280F55E7C50, 16 bytes long.
Data: < þ\õ > 00 FE 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000280F55E7480, 16 bytes long.
Data: <Øý\õ > D8 FD 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000280F55E32C0, 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 0x00000280F55E7980, 16 bytes long.
Data: <°ý\õ > B0 FD 5C F5 80 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000280F55CFDB0, 320 bytes long.
Data: < y^õ À2^õ > 80 79 5E F5 80 02 00 00 C0 32 5E F5 80 02 00 00
{275} normal block at 0x00000280F55E7930, 16 bytes long.
Data: <P ^õ > 50 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000280F55E71B0, 16 bytes long.
Data: <( ^õ > 28 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000280F55E3620, 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 0x00000280F55E6E40, 16 bytes long.
Data: < ^õ > 00 7F 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000280F55E3560, 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 0x00000280F55E70C0, 16 bytes long.
Data: <H~^õ > 48 7E 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000280F55E77F0, 16 bytes long.
Data: < ~^õ > 20 7E 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000280F55E7660, 16 bytes long.
Data: <ø}^õ > F8 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000280F55E7C00, 16 bytes long.
Data: <Ð}^õ > D0 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000280F55E7610, 16 bytes long.
Data: <¨}^õ > A8 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000280F55E7070, 16 bytes long.
Data: < }^õ > 80 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000280F55E75C0, 16 bytes long.
Data: <ð ]õ > F0 08 5D F5 80 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000280F55D08F0, 40 bytes long.
Data: <Àu^õ `‚^õ > C0 75 5E F5 80 02 00 00 60 82 5E F5 80 02 00 00
{261} normal block at 0x00000280F55E7A20, 16 bytes long.
Data: <`}^õ > 60 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000280F55E7570, 16 bytes long.
Data: <8}^õ > 38 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000280F55E34A0, 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 0x00000280F55E7520, 16 bytes long.
Data: < }^õ > 10 7D 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000280F55E7D10, 992 bytes long.
Data: < u^õ  4^õ > 20 75 5E F5 80 02 00 00 A0 34 5E F5 80 02 00 00
{93} normal block at 0x00000280F55E3260, 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 0x00000280F55DCCF0, 16 bytes long.
Data: < 0^õ > 10 30 5E F5 80 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000280F55E3010, 40 bytes long.
Data: <ðÌ]õ `2^õ > F0 CC 5D F5 80 02 00 00 60 32 5E F5 80 02 00 00
{70} normal block at 0x00000280F55DC660, 16 bytes long.
Data: < êå ö > 80 EA E5 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000280F55DC840, 16 bytes long.
Data: <@éå ö > 40 E9 E5 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000280F55DCF20, 16 bytes long.
Data: <øWâ ö > F8 57 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000280F55DC610, 16 bytes long.
Data: <ØWâ ö > D8 57 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000280F55DC2A0, 16 bytes long.
Data: <P â ö > 50 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000280F55DC570, 16 bytes long.
Data: <0 â ö > 30 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000280F55DC250, 16 bytes long.
Data: <à â ö > E0 02 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000280F55DD100, 16 bytes long.
Data: < â ö > 10 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000280F55DC520, 16 bytes long.
Data: <p â ö > 70 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000280F55DCCA0, 16 bytes long.
Data: < Àà ö > 18 C0 E0 1E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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