Task 38599812
| Name | MCL1_A11_A07_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND0831_0 |
| Workunit | 31554654 |
| Created | 8 Apr 2026, 21:34:20 UTC |
| Sent | 8 Apr 2026, 21:34:25 UTC |
| Report deadline | 13 Apr 2026, 21:34:25 UTC |
| Received | 9 Apr 2026, 1:22:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 181245 |
| Run time | 3 hours 43 min 46 sec |
| CPU time | 3 hours 39 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,337.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 458.97 MB |
| Peak swap size | 9.68 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:39:41 (283180): wrapper (7.9.26016): starting
23:39:41 (283180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
23:39:42 (283180): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:39:42 (283180): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:21:42 (283180): C:/Windows/system32/cmd.exe exited; CPU time 13191.140625
03:21:42 (283180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 298001583 bytes.
Dumping objects ->
{3835592} normal block at 0x0000016AAEC865A0, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835581} normal block at 0x0000016AB170A4D0, 32 bytes long.
Data: <HOME=C:\BOINC\sl> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835570} normal block at 0x0000016AB17098D0, 32 bytes long.
Data: <TMP=C:\BOINC\slo> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835559} normal block at 0x0000016AB170A8F0, 32 bytes long.
Data: <TEMP=C:\BOINC\sl> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835548} normal block at 0x0000016AB170A530, 32 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835517} normal block at 0x0000016AAEC86760, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835506} normal block at 0x0000016AAEC69160, 125 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) : {3835503} normal block at 0x0000016AAEC816F0, 8 bytes long.
Data: < é®j > 00 00 E9 AE 6A 01 00 00
{3834727} normal block at 0x0000016AAEC69520, 125 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833997} normal block at 0x0000016AAEC80D90, 8 bytes long.
Data: < £Æ®j > 80 A3 C6 AE 6A 01 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000016AAEC86D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x0000016AAEC83C50, 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 0x0000016AAEC816A0, 16 bytes long.
Data: <Ø È®j > D8 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x0000016AAEC811A0, 16 bytes long.
Data: <° È®j > B0 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000016AAEC7FEB0, 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 0x0000016AAEC81150, 16 bytes long.
Data: < Ȯj > 88 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x0000016AAEC81100, 16 bytes long.
Data: <` Ȯj > 60 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000016AAEC81650, 16 bytes long.
Data: <8 Ȯj > 38 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000016AAEC81600, 16 bytes long.
Data: < Ȯj > 10 7F C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000016AAEC86A00, 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 0x0000016AAEC81420, 16 bytes long.
Data: <¨!È®j > A8 21 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000016AAEC7F910, 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 0x0000016AAEC813D0, 16 bytes long.
Data: < !Ȯj > 80 21 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000016AAEC814C0, 16 bytes long.
Data: <X!Ȯj > 58 21 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000016AAEC810B0, 16 bytes long.
Data: <0!Ȯj > 30 21 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000016AAEC80C00, 16 bytes long.
Data: < !Ȯj > 08 21 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000016AAEC81970, 16 bytes long.
Data: <à È®j > E0 20 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000016AAEC81380, 16 bytes long.
Data: <¸ È®j > B8 20 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000016AAEC7F550, 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 0x0000016AAEC81330, 16 bytes long.
Data: < Ȯj > 90 20 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016AAEC82090, 320 bytes long.
Data: <0 È®j PõÇ®j > 30 13 C8 AE 6A 01 00 00 50 F5 C7 AE 6A 01 00 00
{294} normal block at 0x0000016AAEC81880, 16 bytes long.
Data: <ð~È®j > F0 7E C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016AAEC81060, 16 bytes long.
Data: <È~È®j > C8 7E C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016AAEC7FBB0, 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 0x0000016AAEC812E0, 16 bytes long.
Data: < ~È®j > A0 7E C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016AAEC7F610, 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 0x0000016AAEC81010, 16 bytes long.
Data: <è}È®j > E8 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016AAEC80F70, 16 bytes long.
Data: <À}È®j > C0 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016AAEC818D0, 16 bytes long.
Data: < }Ȯj > 98 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016AAEC80CF0, 16 bytes long.
Data: <p}Ȯj > 70 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016AAEC811F0, 16 bytes long.
Data: <H}Ȯj > 48 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016AAEC80FC0, 16 bytes long.
Data: < }Ȯj > 20 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016AAEC819C0, 16 bytes long.
Data: < fȮj > 10 66 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016AAEC86610, 40 bytes long.
Data: <À È®j `gÈ®j > C0 19 C8 AE 6A 01 00 00 60 67 C8 AE 6A 01 00 00
{280} normal block at 0x0000016AAEC80CA0, 16 bytes long.
Data: < }Ȯj > 00 7D C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016AAEC815B0, 16 bytes long.
Data: <Ø|È®j > D8 7C C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016AAEC803F0, 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 0x0000016AAEC81740, 16 bytes long.
Data: <°|È®j > B0 7C C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016AAEC87CB0, 992 bytes long.
Data: <@ È®j ð È®j > 40 17 C8 AE 6A 01 00 00 F0 03 C8 AE 6A 01 00 00
{112} normal block at 0x0000016AAEC7F8B0, 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 0x0000016AAEC81290, 16 bytes long.
Data: < cȮj > 00 63 C8 AE 6A 01 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x0000016AAEC86300, 40 bytes long.
Data: < È®j °øÇ®j > 90 12 C8 AE 6A 01 00 00 B0 F8 C7 AE 6A 01 00 00
{89} normal block at 0x0000016AAEC80D40, 16 bytes long.
Data: < ê ÷ > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000016AAEC81790, 16 bytes long.
Data: <@é ÷ > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000016AAEC80AC0, 16 bytes long.
Data: <øWý ÷ > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000016AAEC80B60, 16 bytes long.
Data: <ØWý ÷ > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000016AAEC73C00, 16 bytes long.
Data: <P ý ÷ > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000016AAEC73B60, 16 bytes long.
Data: <0 ý ÷ > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000016AAEC73AC0, 16 bytes long.
Data: <à ý ÷ > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000016AAEC73A70, 16 bytes long.
Data: < ý ÷ > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000016AAEC73A20, 16 bytes long.
Data: <p ý ÷ > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000016AAEC73890, 16 bytes long.
Data: < Àû ÷ > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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