Task 38616575
| Name | MCL1_A24_A29_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND3962_1 |
| Workunit | 31565644 |
| Created | 17 Apr 2026, 21:27:46 UTC |
| Sent | 17 Apr 2026, 21:27:59 UTC |
| Report deadline | 22 Apr 2026, 21:27:59 UTC |
| Received | 18 Apr 2026, 13:34:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619891 |
| Run time | 2 hours 31 min 58 sec |
| CPU time | 2 hours 31 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,318.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.98 MB |
| Peak swap size | 11.07 GB |
| Peak disk usage | 4.15 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:04:41 (48232): wrapper (7.9.26016): starting
05:04:41 (48232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
05:04:42 (48232): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:04:42 (48232): 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
07:34:37 (48232): C:/Windows/system32/cmd.exe exited; CPU time 9118.687500
07:34:37 (48232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 202472309 bytes.
Dumping objects ->
{3835292} normal block at 0x00000270C9EF20D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x00000270C9EF24C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x00000270C9EF25A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835259} normal block at 0x00000270C9515430, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x00000270C9515B30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835217} normal block at 0x00000270C9EF0F50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835204} normal block at 0x00000270C9509B60, 8 bytes long.
Data: < Ép > 00 00 8F C9 70 02 00 00
{3833997} normal block at 0x00000270C95099D0, 8 bytes long.
Data: < ÇÀËp > A0 C7 C0 CB 70 02 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x00000270C9502280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x00000270C950C910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{314} normal block at 0x00000270C9518290, 16 bytes long.
Data: <x•QÉp > 78 95 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x00000270C95181F0, 16 bytes long.
Data: <P•QÉp > 50 95 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x00000270C9516570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{311} normal block at 0x00000270C9518970, 16 bytes long.
Data: <(•QÉp > 28 95 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x00000270C9518C40, 16 bytes long.
Data: < •QÉp > 00 95 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000270C9518BF0, 16 bytes long.
Data: <Ø”QÉp > D8 94 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000270C9518380, 16 bytes long.
Data: <°”QÉp > B0 94 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000270C9515580, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{306} normal block at 0x00000270C9518B50, 16 bytes long.
Data: <8 PÉp > 38 11 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000270C9515F10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{304} normal block at 0x00000270C9518FB0, 16 bytes long.
Data: < PÉp > 10 11 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000270C95184C0, 16 bytes long.
Data: <è PÉp > E8 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000270C9518DD0, 16 bytes long.
Data: <À PÉp > C0 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000270C9518330, 16 bytes long.
Data: < PÉp > 98 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000270C95187E0, 16 bytes long.
Data: <p PÉp > 70 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000270C9518F10, 16 bytes long.
Data: <H PÉp > 48 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000270C9516030, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{296} normal block at 0x00000270C9518E20, 16 bytes long.
Data: < PÉp > 20 10 50 C9 70 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000270C9501020, 320 bytes long.
Data: < ŽQÉp 0`QÉp > 20 8E 51 C9 70 02 00 00 30 60 51 C9 70 02 00 00
{294} normal block at 0x00000270C9518B00, 16 bytes long.
Data: < ”QÉp > 90 94 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000270C9518AB0, 16 bytes long.
Data: <h”QÉp > 68 94 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000270C95164B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{291} normal block at 0x00000270C9518EC0, 16 bytes long.
Data: <@”QÉp > 40 94 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000270C9516930, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{289} normal block at 0x00000270C9518420, 16 bytes long.
Data: < “QÉp > 88 93 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000270C95181A0, 16 bytes long.
Data: <`“QÉp > 60 93 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000270C9518A60, 16 bytes long.
Data: <8“QÉp > 38 93 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000270C95188D0, 16 bytes long.
Data: < “QÉp > 10 93 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000270C9518880, 16 bytes long.
Data: <è’QÉp > E8 92 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000270C95180B0, 16 bytes long.
Data: <À’QÉp > C0 92 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000270C95182E0, 16 bytes long.
Data: <ðUQÉp > F0 55 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000270C95155F0, 40 bytes long.
Data: <à‚QÉp P ïÉp > E0 82 51 C9 70 02 00 00 50 0F EF C9 70 02 00 00
{280} normal block at 0x00000270C9518CE0, 16 bytes long.
Data: < ’QÉp > A0 92 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000270C9518830, 16 bytes long.
Data: <x’QÉp > 78 92 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000270C9516B10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{277} normal block at 0x00000270C9518600, 16 bytes long.
Data: <P’QÉp > 50 92 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000270C9519250, 992 bytes long.
Data: < †QÉp kQÉp > 00 86 51 C9 70 02 00 00 10 6B 51 C9 70 02 00 00
{112} normal block at 0x00000270C9516A50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{111} normal block at 0x00000270C9509CA0, 16 bytes long.
Data: < TQÉp > A0 54 51 C9 70 02 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x00000270C95154A0, 40 bytes long.
Data: < œPÉp PjQÉp > A0 9C 50 C9 70 02 00 00 50 6A 51 C9 70 02 00 00
{89} normal block at 0x00000270C950A060, 16 bytes long.
Data: < êÊA÷ > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000270C9509840, 16 bytes long.
Data: <@éÊA÷ > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000270C950A790, 16 bytes long.
Data: <øWÇA÷ > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000270C9509FC0, 16 bytes long.
Data: <ØWÇA÷ > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000270C9509B10, 16 bytes long.
Data: <P ÇA÷ > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000270C950A6F0, 16 bytes long.
Data: <0 ÇA÷ > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000270C950A6A0, 16 bytes long.
Data: <à ÇA÷ > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000270C9509CF0, 16 bytes long.
Data: < ÇA÷ > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000270C9509DE0, 16 bytes long.
Data: <p ÇA÷ > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000270C950A740, 16 bytes long.
Data: < ÀÅA÷ > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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