Task 38629884

Name cdk8_A31_A09_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND0291_2
Workunit 31578624
Created 25 Apr 2026, 8:29:08 UTC
Sent 25 Apr 2026, 8:29:15 UTC
Report deadline 30 Apr 2026, 8:29:15 UTC
Received 25 Apr 2026, 15:13:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 3 hours 51 min
CPU time 3 hours 51 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 896.48 MB
Peak swap size 10.44 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:26:20 (16932): wrapper (7.9.26016): starting
13:26:20 (16932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A09_0.pdb
QB_A31_A09_0.xml
QB_A31_A09.inpcrd
QB_A31_A09_input.yaml
QB_A31_A09.pdb
QB_A31_A09.prmtop
QB_A31_A09_sys.xml
run.bat
run.sh
13:26:21 (16932): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:26:21 (16932): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
17:12:08 (16932): C:/Windows/system32/cmd.exe exited; CPU time 13860.843750
17:12:08 (16932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 275105983 bytes.
Dumping objects ->
{3835638} normal block at 0x000001BEC164E0D0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001BEC164D650, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000001BEBF8B4DC0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000001BEBF8B4D50, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000001BEBF8B4C70, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x000001BEC1696C00, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x000001BEC16A9FE0, 195 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) : {3835549} normal block at 0x000001BEBF8ADE40, 8 bytes long.
 Data: <  &#132;&#191;&#190;   > 00 00 84 BF BE 01 00 00 
{3834728} normal block at 0x000001BEC16A8FE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001BEBF8AD1C0, 8 bytes long.
 Data: < 7o&#193;&#190;   > 90 37 6F C1 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001BEBF8A2240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BEBF89EF30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001BEBF8B6050, 16 bytes long.
 Data: <hk&#139;&#191;&#190;           > 68 6B 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BEBF8B6140, 16 bytes long.
 Data: <@k&#139;&#191;&#190;           > 40 6B 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BEBF8B1650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001BEBF8B6550, 16 bytes long.
 Data: < k&#139;&#191;&#190;           > 18 6B 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BEBF8B6000, 16 bytes long.
 Data: <&#240;j&#139;&#191;&#190;           > F0 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BEBF8B59C0, 16 bytes long.
 Data: <&#200;j&#139;&#191;&#190;           > C8 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BEBF8B5970, 16 bytes long.
 Data: <&#160;j&#139;&#191;&#190;           > A0 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BEBF8B4E30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001BEBF8B5E20, 16 bytes long.
 Data: <&#216; &#138;&#191;&#190;           > D8 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BEBF8B1C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001BEBF8B5B50, 16 bytes long.
 Data: <&#176; &#138;&#191;&#190;           > B0 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BEBF8B5DD0, 16 bytes long.
 Data: <  &#138;&#191;&#190;           > 88 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BEBF8B6730, 16 bytes long.
 Data: <` &#138;&#191;&#190;           > 60 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BEBF8B5920, 16 bytes long.
 Data: <8 &#138;&#191;&#190;           > 38 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BEBF8B5FB0, 16 bytes long.
 Data: <  &#138;&#191;&#190;           > 10 03 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BEBF8B5D80, 16 bytes long.
 Data: <&#232; &#138;&#191;&#190;           > E8 02 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BEBF8B0ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001BEBF8B58D0, 16 bytes long.
 Data: <&#192; &#138;&#191;&#190;           > C0 02 8A BF BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BEBF8A02C0, 320 bytes long.
 Data: <&#208;X&#139;&#191;&#190;   &#208; &#139;&#191;&#190;   > D0 58 8B BF BE 01 00 00 D0 0E 8B BF BE 01 00 00 
{272} normal block at 0x000001BEBF8B5B00, 16 bytes long.
 Data: < j&#139;&#191;&#190;           > 80 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BEBF8B5D30, 16 bytes long.
 Data: <Xj&#139;&#191;&#190;           > 58 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BEBF8B1830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001BEBF8B60A0, 16 bytes long.
 Data: <0j&#139;&#191;&#190;           > 30 6A 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BEBF8B1AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001BEBF8B5EC0, 16 bytes long.
 Data: <xi&#139;&#191;&#190;           > 78 69 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BEBF8B65F0, 16 bytes long.
 Data: <Pi&#139;&#191;&#190;           > 50 69 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BEBF8B6320, 16 bytes long.
 Data: <(i&#139;&#191;&#190;           > 28 69 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BEBF8B5CE0, 16 bytes long.
 Data: < i&#139;&#191;&#190;           > 00 69 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BEBF8B6500, 16 bytes long.
 Data: <&#216;h&#139;&#191;&#190;           > D8 68 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BEBF8B5A60, 16 bytes long.
 Data: <&#176;h&#139;&#191;&#190;           > B0 68 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BEBF8B60F0, 16 bytes long.
 Data: <&#240;O&#139;&#191;&#190;           > F0 4F 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BEBF8B4FF0, 40 bytes long.
 Data: <&#240;`&#139;&#191;&#190;    li&#193;&#190;   > F0 60 8B BF BE 01 00 00 00 6C 69 C1 BE 01 00 00 
{258} normal block at 0x000001BEBF8B5C40, 16 bytes long.
 Data: < h&#139;&#191;&#190;           > 90 68 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BEBF8B6690, 16 bytes long.
 Data: <hh&#139;&#191;&#190;           > 68 68 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BEBF8B1A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001BEBF8B5BF0, 16 bytes long.
 Data: <@h&#139;&#191;&#190;           > 40 68 8B BF BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BEBF8B6840, 992 bytes long.
 Data: <&#240;[&#139;&#191;&#190;     &#139;&#191;&#190;   > F0 5B 8B BF BE 01 00 00 10 1A 8B BF BE 01 00 00 
{90} normal block at 0x000001BEBF8B0E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001BEBF8ADEE0, 16 bytes long.
 Data: < &#231;&#137;&#191;&#190;           > 80 E7 89 BF BE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001BEBF89E780, 40 bytes long.
 Data: <&#224;&#222;&#138;&#191;&#190;     &#139;&#191;&#190;   > E0 DE 8A BF BE 01 00 00 10 0E 8B BF BE 01 00 00 
{67} normal block at 0x000001BEBF8AD0D0, 16 bytes long.
 Data: < &#234;!&#229;&#246;           > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BEBF8AD9E0, 16 bytes long.
 Data: <@&#233;!&#229;&#246;           > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BEBF8ADC60, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BEBF8AD990, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BEBF8ADDA0, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BEBF8AD2B0, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BEBF8AD260, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BEBF8AD3A0, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BEBF8ADDF0, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BEBF8AD940, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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