Task 38598954

Name BACE_A10_A26_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND8087_0
Workunit 31553970
Created 8 Apr 2026, 13:32:57 UTC
Sent 8 Apr 2026, 13:33:02 UTC
Report deadline 13 Apr 2026, 13:33:02 UTC
Received 8 Apr 2026, 16:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 27 min 4 sec
CPU time 2 hours 18 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.96 MB
Peak swap size 13.26 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
15:33:52 (20040): wrapper (7.9.26016): starting
15:33:52 (20040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A26_0.pdb
QB_A10_A26_0.xml
QB_A10_A26.inpcrd
QB_A10_A26_input.yaml
QB_A10_A26.pdb
QB_A10_A26.prmtop
QB_A10_A26_sys.xml
run.bat
run.sh
15:33:54 (20040): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:33:54 (20040): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:00:15 (20040): C:/Windows/system32/cmd.exe exited; CPU time 8289.171875
18:00:15 (20040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 131905141 bytes.
Dumping objects ->
{3835629} normal block at 0x000002C8C4A86160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002C8C4A86860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002C8C4A86710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002C8C4A86630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002C8C4A867F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002C8C68082F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002C8C681DDD0, 102 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) : {3835540} normal block at 0x000002C8C4A7D2F0, 8 bytes long.
 Data: <  &#163;&#196;&#200;   > 00 00 A3 C4 C8 02 00 00 
{3834716} normal block at 0x000002C8C681E8D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002C8C4A7D110, 8 bytes long.
 Data: < &#235;&#181;&#196;&#200;   > 10 EB B5 C4 C8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002C8C4A709B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C8C4A72340, 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 0x000002C8C4A84C50, 16 bytes long.
 Data: < `&#168;&#196;&#200;           > 18 60 A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C8C4A84A70, 16 bytes long.
 Data: <&#240;_&#168;&#196;&#200;           > F0 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C8C4A812B0, 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 0x000002C8C4A857E0, 16 bytes long.
 Data: <&#200;_&#168;&#196;&#200;           > C8 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C8C4A85740, 16 bytes long.
 Data: <&#160;_&#168;&#196;&#200;           > A0 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C8C4A84D90, 16 bytes long.
 Data: <x_&#168;&#196;&#200;           > 78 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C8C4A84C00, 16 bytes long.
 Data: <P_&#168;&#196;&#200;           > 50 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C8C4A866A0, 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 0x000002C8C4A851F0, 16 bytes long.
 Data: <&#184;&#251;&#166;&#196;&#200;           > B8 FB A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C8C4A80DD0, 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 0x000002C8C4A856A0, 16 bytes long.
 Data: < &#251;&#166;&#196;&#200;           > 90 FB A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C8C4A849D0, 16 bytes long.
 Data: <h&#251;&#166;&#196;&#200;           > 68 FB A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C8C4A85010, 16 bytes long.
 Data: <@&#251;&#166;&#196;&#200;           > 40 FB A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C8C4A85650, 16 bytes long.
 Data: < &#251;&#166;&#196;&#200;           > 18 FB A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C8C4A85420, 16 bytes long.
 Data: <&#240;&#250;&#166;&#196;&#200;           > F0 FA A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C8C4A85880, 16 bytes long.
 Data: <&#200;&#250;&#166;&#196;&#200;           > C8 FA A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C8C4A81430, 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 0x000002C8C4A84ED0, 16 bytes long.
 Data: <&#160;&#250;&#166;&#196;&#200;           > A0 FA A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C8C4A6FAA0, 320 bytes long.
 Data: <&#208;N&#168;&#196;&#200;   0 &#168;&#196;&#200;   > D0 4E A8 C4 C8 02 00 00 30 14 A8 C4 C8 02 00 00 
{273} normal block at 0x000002C8C4A84E80, 16 bytes long.
 Data: <0_&#168;&#196;&#200;           > 30 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C8C4A84D40, 16 bytes long.
 Data: < _&#168;&#196;&#200;           > 08 5F A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C8C4A81250, 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 0x000002C8C4A84FC0, 16 bytes long.
 Data: <&#224;^&#168;&#196;&#200;           > E0 5E A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C8C4A811F0, 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 0x000002C8C4A85790, 16 bytes long.
 Data: <(^&#168;&#196;&#200;           > 28 5E A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C8C4A84F70, 16 bytes long.
 Data: < ^&#168;&#196;&#200;           > 00 5E A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C8C4A856F0, 16 bytes long.
 Data: <&#216;]&#168;&#196;&#200;           > D8 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C8C4A85100, 16 bytes long.
 Data: <&#176;]&#168;&#196;&#200;           > B0 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C8C4A85600, 16 bytes long.
 Data: < ]&#168;&#196;&#200;           > 88 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C8C4A855B0, 16 bytes long.
 Data: <`]&#168;&#196;&#200;           > 60 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C8C4A84BB0, 16 bytes long.
 Data: < &#200;&#166;&#196;&#200;           > 20 C8 A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C8C4A6C820, 40 bytes long.
 Data: <&#176;K&#168;&#196;&#200;   &#240;&#130; &#198;&#200;   > B0 4B A8 C4 C8 02 00 00 F0 82 80 C6 C8 02 00 00 
{259} normal block at 0x000002C8C4A84F20, 16 bytes long.
 Data: <@]&#168;&#196;&#200;           > 40 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C8C4A85560, 16 bytes long.
 Data: < ]&#168;&#196;&#200;           > 18 5D A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C8C4A80D10, 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 0x000002C8C4A85510, 16 bytes long.
 Data: <&#240;\&#168;&#196;&#200;           > F0 5C A8 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C8C4A85CF0, 992 bytes long.
 Data: < U&#168;&#196;&#200;     &#168;&#196;&#200;   > 10 55 A8 C4 C8 02 00 00 10 0D A8 C4 C8 02 00 00 
{91} normal block at 0x000002C8C4A81130, 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 0x000002C8C4A7DCF0, 16 bytes long.
 Data: <p&#221;&#166;&#196;&#200;           > 70 DD A6 C4 C8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002C8C4A6DD70, 40 bytes long.
 Data: <&#240;&#220;&#167;&#196;&#200;   0 &#168;&#196;&#200;   > F0 DC A7 C4 C8 02 00 00 30 11 A8 C4 C8 02 00 00 
{68} normal block at 0x000002C8C4A7D200, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C8C4A7D5C0, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C8C4A7D4D0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C8C4A7DD40, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C8C4A7DCA0, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C8C4A7DBB0, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C8C4A7DC00, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C8C4A7D7F0, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C8C4A7D020, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C8C4A7D980, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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