Task 38610135
| Name | MCL1_A14_A29_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND1507_0 |
| Workunit | 31563086 |
| Created | 15 Apr 2026, 6:45:24 UTC |
| Sent | 15 Apr 2026, 6:45:26 UTC |
| Report deadline | 20 Apr 2026, 6:45:26 UTC |
| Received | 17 Apr 2026, 1:07:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609605 |
| Run time | 4 hours 34 min 40 sec |
| CPU time | 4 hours 32 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,683.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.15 MB |
| Peak swap size | 5.01 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:32:37 (30028): wrapper (7.9.26016): starting
15:32:37 (30028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
15:32:38 (30028): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:32:38 (30028): 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 'D:\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 'D:\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
20:06:59 (30028): C:/Windows/system32/cmd.exe exited; CPU time 16324.140625
20:06:59 (30028): 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: 324847925 bytes.
Dumping objects ->
{3835519} normal block at 0x00000162A80F5880, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835508} normal block at 0x00000162A9DD7790, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835497} normal block at 0x00000162A9DD6770, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835486} normal block at 0x00000162A9DD77F0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835475} normal block at 0x00000162A9DD6DD0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835444} normal block at 0x00000162A80F58F0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x00000162A80ED770, 8 bytes long.
Data: < ¨b > 00 00 0A A8 62 01 00 00
{3833961} normal block at 0x00000162A80EDE50, 8 bytes long.
Data: <PÜ ¨b > 50 DC 0D A8 62 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000162A80E0EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000162A80E2630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000162A80F64B0, 16 bytes long.
Data: <8n ¨b > 38 6E 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000162A80F6460, 16 bytes long.
Data: < n ¨b > 10 6E 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000162A80EFDB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000162A80F6730, 16 bytes long.
Data: <èm ¨b > E8 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000162A80F6410, 16 bytes long.
Data: <Àm ¨b > C0 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000162A80F66E0, 16 bytes long.
Data: < m ¨b > 98 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000162A80F67D0, 16 bytes long.
Data: <pm ¨b > 70 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000162A80F5810, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000162A80F61E0, 16 bytes long.
Data: <¸û ¨b > B8 FB 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000162A80EFC30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000162A80F65F0, 16 bytes long.
Data: < û ¨b > 90 FB 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000162A80F5C90, 16 bytes long.
Data: <hû ¨b > 68 FB 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000162A80F5FB0, 16 bytes long.
Data: <@û ¨b > 40 FB 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000162A80F6690, 16 bytes long.
Data: < û ¨b > 18 FB 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000162A80F62D0, 16 bytes long.
Data: <ðú ¨b > F0 FA 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000162A80F68C0, 16 bytes long.
Data: <Èú ¨b > C8 FA 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000162A80EF810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000162A80F5C40, 16 bytes long.
Data: < ú ¨b > A0 FA 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000162A80DFAA0, 320 bytes long.
Data: <@\ ¨b ø ¨b > 40 5C 0F A8 62 01 00 00 10 F8 0E A8 62 01 00 00
{276} normal block at 0x00000162A80F63C0, 16 bytes long.
Data: <Pm ¨b > 50 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000162A80F5E70, 16 bytes long.
Data: <(m ¨b > 28 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000162A80EFBD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000162A80F6190, 16 bytes long.
Data: < m ¨b > 00 6D 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000162A80EFE10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000162A80F6320, 16 bytes long.
Data: <Hl ¨b > 48 6C 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000162A80F6A50, 16 bytes long.
Data: < l ¨b > 20 6C 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000162A80F5BF0, 16 bytes long.
Data: <øk ¨b > F8 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000162A80F6870, 16 bytes long.
Data: <Ðk ¨b > D0 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000162A80F6550, 16 bytes long.
Data: <¨k ¨b > A8 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000162A80F5F60, 16 bytes long.
Data: < k ¨b > 80 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000162A80F6A00, 16 bytes long.
Data: < W ¨b > A0 57 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000162A80F57A0, 40 bytes long.
Data: < j ¨b ðX ¨b > 00 6A 0F A8 62 01 00 00 F0 58 0F A8 62 01 00 00
{262} normal block at 0x00000162A80F5E20, 16 bytes long.
Data: <`k ¨b > 60 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000162A80F6960, 16 bytes long.
Data: <8k ¨b > 38 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000162A80EF6F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000162A80F5D80, 16 bytes long.
Data: < k ¨b > 10 6B 0F A8 62 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000162A80F6B10, 992 bytes long.
Data: < ] ¨b ðö ¨b > 80 5D 0F A8 62 01 00 00 F0 F6 0E A8 62 01 00 00
{94} normal block at 0x00000162A80F02F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000162A80EE350, 16 bytes long.
Data: <`Æ ¨b > 60 C6 0D A8 62 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000162A80DC660, 40 bytes long.
Data: <Pã ¨b ð ¨b > 50 E3 0E A8 62 01 00 00 F0 02 0F A8 62 01 00 00
{71} normal block at 0x00000162A80EE080, 16 bytes long.
Data: < êÁš÷ > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000162A80EDBD0, 16 bytes long.
Data: <@éÁš÷ > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000162A80EDB80, 16 bytes long.
Data: <øW¾š÷ > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000162A80ED860, 16 bytes long.
Data: <ØW¾š÷ > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000162A80EDDB0, 16 bytes long.
Data: <P ¾š÷ > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000162A80EDE00, 16 bytes long.
Data: <0 ¾š÷ > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000162A80EDD60, 16 bytes long.
Data: <à ¾š÷ > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000162A80EDAE0, 16 bytes long.
Data: < ¾š÷ > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000162A80EDC20, 16 bytes long.
Data: <p ¾š÷ > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000162A80EE030, 16 bytes long.
Data: < À¼š÷ > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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