Task 38612544
| Name | MCL1_A02_A31_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND6490_0 |
| Workunit | 31565140 |
| Created | 16 Apr 2026, 8:33:40 UTC |
| Sent | 16 Apr 2026, 8:33:53 UTC |
| Report deadline | 21 Apr 2026, 8:33:53 UTC |
| Received | 17 Apr 2026, 0:14:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651995 |
| Run time | 4 hours 19 min 25 sec |
| CPU time | 4 hours 17 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,189.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 533.29 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:55:14 (13636): wrapper (7.9.26016): starting
21:55:14 (13636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
21:55:15 (13636): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:55:15 (13636): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
02:14:03 (13636): C:/Windows/system32/cmd.exe exited; CPU time 15465.640625
02:14:03 (13636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 491126733 bytes.
Dumping objects ->
{3835538} normal block at 0x000001F31FFB4900, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835527} normal block at 0x000001F321D54F30, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835516} normal block at 0x000001F321D56010, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835505} normal block at 0x000001F321D551D0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835494} normal block at 0x000001F321D55EF0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835463} normal block at 0x000001F31FFB4740, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835452} normal block at 0x000001F32000B630, 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) : {3835449} normal block at 0x000001F31FFAD9B0, 8 bytes long.
Data: < 8 ó > 00 00 38 20 F3 01 00 00
{3834673} normal block at 0x000001F32000AEE0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001F31FFAD5F0, 8 bytes long.
Data: <PEÖ!ó > 50 45 D6 21 F3 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F31FFA06D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F31FFA1FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001F31FFB54D0, 16 bytes long.
Data: <èdû ó > E8 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F31FFB5C00, 16 bytes long.
Data: <Àdû ó > C0 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F31FFB09B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001F31FFB5ED0, 16 bytes long.
Data: < dû ó > 98 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F31FFB59D0, 16 bytes long.
Data: <pdû ó > 70 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F31FFB53E0, 16 bytes long.
Data: <Hdû ó > 48 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F31FFB5F70, 16 bytes long.
Data: < dû ó > 20 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F31FFB45F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001F31FFB5DE0, 16 bytes long.
Data: <xìù ó > 78 EC F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F31FFB0F50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001F31FFB5610, 16 bytes long.
Data: <Pìù ó > 50 EC F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F31FFB5CA0, 16 bytes long.
Data: <(ìù ó > 28 EC F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F31FFB5390, 16 bytes long.
Data: < ìù ó > 00 EC F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F31FFB5340, 16 bytes long.
Data: <Øëù ó > D8 EB F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F31FFB57F0, 16 bytes long.
Data: <°ëù ó > B0 EB F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F31FFB5B60, 16 bytes long.
Data: < ëù ó > 88 EB F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F31FFB1070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001F31FFB5E80, 16 bytes long.
Data: <`ëù ó > 60 EB F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F31FF9EB60, 320 bytes long.
Data: < ^û ó p û ó > 80 5E FB 1F F3 01 00 00 70 10 FB 1F F3 01 00 00
{268} normal block at 0x000001F31FFB5BB0, 16 bytes long.
Data: < dû ó > 00 64 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F31FFB52A0, 16 bytes long.
Data: <Øcû ó > D8 63 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F31FFB0830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001F31FFB5250, 16 bytes long.
Data: <°cû ó > B0 63 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F31FFB1430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001F31FFB5FC0, 16 bytes long.
Data: <øbû ó > F8 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F31FFB6060, 16 bytes long.
Data: <Ðbû ó > D0 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F31FFB6150, 16 bytes long.
Data: <¨bû ó > A8 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F31FFB5750, 16 bytes long.
Data: < bû ó > 80 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F31FFB5AC0, 16 bytes long.
Data: <Xbû ó > 58 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F31FFB5E30, 16 bytes long.
Data: <0bû ó > 30 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F31FFB5200, 16 bytes long.
Data: < Lû ó > 80 4C FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F31FFB4C80, 40 bytes long.
Data: < Rû ó @Gû ó > 00 52 FB 1F F3 01 00 00 40 47 FB 1F F3 01 00 00
{254} normal block at 0x000001F31FFB56B0, 16 bytes long.
Data: < bû ó > 10 62 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F31FFB5980, 16 bytes long.
Data: <èaû ó > E8 61 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F31FFB0C50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001F31FFB5D40, 16 bytes long.
Data: <Àaû ó > C0 61 FB 1F F3 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001F31FFB61C0, 992 bytes long.
Data: <@]û ó P û ó > 40 5D FB 1F F3 01 00 00 50 0C FB 1F F3 01 00 00
{86} normal block at 0x000001F31FFB1010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001F31FFAD0F0, 16 bytes long.
Data: < Ñù ó > 90 D1 F9 1F F3 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F31FF9D190, 40 bytes long.
Data: <ðÐú ó û ó > F0 D0 FA 1F F3 01 00 00 10 10 FB 1F F3 01 00 00
{63} normal block at 0x000001F31FFADB40, 16 bytes long.
Data: < ê ”÷ > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F31FFACFB0, 16 bytes long.
Data: <@é ”÷ > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F31FFAD730, 16 bytes long.
Data: <øW ”÷ > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F31FFADCD0, 16 bytes long.
Data: <ØW ”÷ > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F31FFACF10, 16 bytes long.
Data: <P ”÷ > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F31FFAD870, 16 bytes long.
Data: <0 ”÷ > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F31FFAD410, 16 bytes long.
Data: <à ”÷ > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F31FFAD6E0, 16 bytes long.
Data: < ”÷ > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F31FFAD780, 16 bytes long.
Data: <p ”÷ > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F31FFAD000, 16 bytes long.
Data: < À ”÷ > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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