Task 38618579
| Name | p38_2_A31_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND9156_0 |
| Workunit | 31570048 |
| Created | 18 Apr 2026, 13:51:35 UTC |
| Sent | 18 Apr 2026, 13:51:46 UTC |
| Report deadline | 23 Apr 2026, 13:51:46 UTC |
| Received | 18 Apr 2026, 20:25:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627029 |
| Run time | 5 hours 36 min 56 sec |
| CPU time | 5 hours 29 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,317.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 637.05 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:35:05 (47568): wrapper (7.9.26016): starting
07:35:05 (47568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
07:35:21 (47568): Library/usr/bin/tar.exe exited; CPU time 0.046875
07:35:21 (47568): 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\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:\ProgramData\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
13:24:05 (47568): C:/Windows/system32/cmd.exe exited; CPU time 19785.781250
13:24:05 (47568): 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: 361934877 bytes.
Dumping objects ->
{3835277} normal block at 0x000001C83E771310, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001C83E771A80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001C83E7711C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835244} normal block at 0x000001C83E7710E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x000001C83E771BD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835202} normal block at 0x000001C83EBFCC00, 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) : {3835188} normal block at 0x000001C83CDF62A0, 8 bytes long.
Data: < z>È > 00 00 7A 3E C8 01 00 00
{3834045} normal block at 0x000001C83CDF6890, 8 bytes long.
Data: <Ð|Î>È > D0 7C CE 3E C8 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C83CE008A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C83CDEC410, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001C83CE01890, 16 bytes long.
Data: <¨=à<È > A8 3D E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C83CE02600, 16 bytes long.
Data: < =à<È > 80 3D E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C83CDFDB10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001C83CE017A0, 16 bytes long.
Data: <X=à<È > 58 3D E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C83CE01ED0, 16 bytes long.
Data: <0=à<È > 30 3D E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C83CE021F0, 16 bytes long.
Data: < =à<È > 08 3D E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C83CE01930, 16 bytes long.
Data: <à<à<È > E0 3C E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C83CDFCB30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001C83CE01E80, 16 bytes long.
Data: <h_Þ<È > 68 5F DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C83CDFD390, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001C83CE02560, 16 bytes long.
Data: <@_Þ<È > 40 5F DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C83CE017F0, 16 bytes long.
Data: < _Þ<È > 18 5F DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C83CE018E0, 16 bytes long.
Data: <ð^Þ<È > F0 5E DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C83CE021A0, 16 bytes long.
Data: <È^Þ<È > C8 5E DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C83CE02380, 16 bytes long.
Data: < ^Þ<È > A0 5E DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C83CE01DE0, 16 bytes long.
Data: <x^Þ<È > 78 5E DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C83CDFD930, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001C83CE01D90, 16 bytes long.
Data: <P^Þ<È > 50 5E DE 3C C8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C83CDE5E50, 320 bytes long.
Data: < à<È 0Ùß<È > 90 1D E0 3C C8 01 00 00 30 D9 DF 3C C8 01 00 00
{273} normal block at 0x000001C83CE02420, 16 bytes long.
Data: <À<à<È > C0 3C E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C83CE01D40, 16 bytes long.
Data: < <à<È > 98 3C E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C83CDFD330, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001C83CE02240, 16 bytes long.
Data: <p<à<È > 70 3C E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C83CDFD570, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001C83CE01CF0, 16 bytes long.
Data: <¸;à<È > B8 3B E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C83CE02100, 16 bytes long.
Data: < ;à<È > 90 3B E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C83CE01C50, 16 bytes long.
Data: <h;à<È > 68 3B E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C83CE01E30, 16 bytes long.
Data: <@;à<È > 40 3B E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C83CE01A70, 16 bytes long.
Data: < ;à<È > 18 3B E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C83CE016B0, 16 bytes long.
Data: <ð:à<È > F0 3A E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C83CE02330, 16 bytes long.
Data: < Ëß<È > A0 CB DF 3C C8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C83CDFCBA0, 40 bytes long.
Data: <0#à<È Ì¿>È > 30 23 E0 3C C8 01 00 00 00 CC BF 3E C8 01 00 00
{259} normal block at 0x000001C83CE01BB0, 16 bytes long.
Data: <Ð:à<È > D0 3A E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C83CE023D0, 16 bytes long.
Data: <¨:à<È > A8 3A E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C83CDFD750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001C83CE01B60, 16 bytes long.
Data: < :à<È > 80 3A E0 3C C8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C83CE03A80, 992 bytes long.
Data: <` à<È P×ß<È > 60 1B E0 3C C8 01 00 00 50 D7 DF 3C C8 01 00 00
{91} normal block at 0x000001C83CDFCFD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001C83CDF6110, 16 bytes long.
Data: <°Çß<È > B0 C7 DF 3C C8 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001C83CDFC7B0, 40 bytes long.
Data: < aß<È ÐÏß<È > 10 61 DF 3C C8 01 00 00 D0 CF DF 3C C8 01 00 00
{66} normal block at 0x000001C83CDF67F0, 16 bytes long.
Data: < êO´ö > 80 EA 4F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C83CDF6390, 16 bytes long.
Data: <@éO´ö > 40 E9 4F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C83CDF6750, 16 bytes long.
Data: <øWL´ö > F8 57 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C83CDF6430, 16 bytes long.
Data: <ØWL´ö > D8 57 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C83CDF6660, 16 bytes long.
Data: <P L´ö > 50 04 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C83CDF63E0, 16 bytes long.
Data: <0 L´ö > 30 04 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C83CDF6C50, 16 bytes long.
Data: <à L´ö > E0 02 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C83CDF7010, 16 bytes long.
Data: < L´ö > 10 04 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C83CDF6E30, 16 bytes long.
Data: <p L´ö > 70 04 4C B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C83CDF6F70, 16 bytes long.
Data: < ÀJ´ö > 18 C0 4A B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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