Task 38644834

Name shp2_A21_A16_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND4429_0
Workunit 31590121
Created 9 May 2026, 23:33:06 UTC
Sent 9 May 2026, 23:33:08 UTC
Report deadline 14 May 2026, 23:33:08 UTC
Received 10 May 2026, 8:35:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 8 hours 50 min 20 sec
CPU time 8 hours 31 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 863.49 MB
Peak swap size 5.54 GB
Peak disk usage 3.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:39:06 (104812): wrapper (7.9.26016): starting
18:39:06 (104812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
18:39:11 (104812): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:11 (104812): 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 'E:\ProgramData\BOINC\slots\11\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 'E:\ProgramData\BOINC\slots\11\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
03:27:24 (104812): C:/Windows/system32/cmd.exe exited; CPU time 30716.500000
03:27:24 (104812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 530275931 bytes.
Dumping objects ->
{3835288} normal block at 0x000002176AA3A7A0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000002176AA3A110, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002176AA3A570, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x000002176AA3A260, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002176AA3A500, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x000002176C6287A0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000002176AA5FE80, 141 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) : {3835199} normal block at 0x000002176AA0B6F0, 8 bytes long.
 Data: <   j    > 00 00 98 6A 17 02 00 00 
{3834572} normal block at 0x000002176AA60DF0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002176AA0B740, 8 bytes long.
 Data: <&#224;\hl    > E0 5C 68 6C 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002176AA12B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002176AA069C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002176AA16D90, 16 bytes long.
 Data: < y&#161;j            > 98 79 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002176AA166B0, 16 bytes long.
 Data: <py&#161;j            > 70 79 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002176AA0EE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002176AA168E0, 16 bytes long.
 Data: <Hy&#161;j            > 48 79 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002176AA170B0, 16 bytes long.
 Data: < y&#161;j            > 20 79 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002176AA16F20, 16 bytes long.
 Data: <&#248;x&#161;j            > F8 78 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002176AA171F0, 16 bytes long.
 Data: <&#208;x&#161;j            > D0 78 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002176AA119A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002176AA171A0, 16 bytes long.
 Data: <&#200; &#161;j            > C8 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002176AA0EFE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002176AA16890, 16 bytes long.
 Data: <&#160; &#161;j            > A0 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002176AA167F0, 16 bytes long.
 Data: <x &#161;j            > 78 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002176AA169D0, 16 bytes long.
 Data: <P &#161;j            > 50 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002176AA17100, 16 bytes long.
 Data: <( &#161;j            > 28 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002176AA16C50, 16 bytes long.
 Data: <  &#161;j            > 00 10 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002176AA17330, 16 bytes long.
 Data: <&#216; &#161;j            > D8 0F A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002176AA0EF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002176AA173D0, 16 bytes long.
 Data: <&#176; &#161;j            > B0 0F A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002176AA10FB0, 320 bytes long.
 Data: <&#208;s&#161;j     &#239;&#160;j    > D0 73 A1 6A 17 02 00 00 20 EF A0 6A 17 02 00 00 
{277} normal block at 0x000002176AA16CF0, 16 bytes long.
 Data: <&#176;x&#161;j            > B0 78 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002176AA16C00, 16 bytes long.
 Data: < x&#161;j            > 88 78 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002176AA0FA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002176AA172E0, 16 bytes long.
 Data: <`x&#161;j            > 60 78 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002176AA0FB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002176AA16BB0, 16 bytes long.
 Data: <&#168;w&#161;j            > A8 77 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002176AA16ED0, 16 bytes long.
 Data: < w&#161;j            > 80 77 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002176AA17150, 16 bytes long.
 Data: <Xw&#161;j            > 58 77 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002176AA17600, 16 bytes long.
 Data: <0w&#161;j            > 30 77 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002176AA16B10, 16 bytes long.
 Data: < w&#161;j            > 08 77 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002176AA16AC0, 16 bytes long.
 Data: <&#224;v&#161;j            > E0 76 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002176AA17060, 16 bytes long.
 Data: <P &#161;j            > 50 18 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002176AA11850, 40 bytes long.
 Data: <`p&#161;j    &#160;&#135;bl    > 60 70 A1 6A 17 02 00 00 A0 87 62 6C 17 02 00 00 
{263} normal block at 0x000002176AA16750, 16 bytes long.
 Data: <&#192;v&#161;j            > C0 76 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002176AA167A0, 16 bytes long.
 Data: < v&#161;j            > 98 76 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002176AA0FCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002176AA16B60, 16 bytes long.
 Data: <pv&#161;j            > 70 76 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002176AA17670, 992 bytes long.
 Data: <`k&#161;j    &#160;&#252;&#160;j    > 60 6B A1 6A 17 02 00 00 A0 FC A0 6A 17 02 00 00 
{95} normal block at 0x000002176AA0F0A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002176AA0AF70, 16 bytes long.
 Data: <0 &#161;j            > 30 19 A1 6A 17 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002176AA11930, 40 bytes long.
 Data: <p&#175;&#160;j    &#160;&#240;&#160;j    > 70 AF A0 6A 17 02 00 00 A0 F0 A0 6A 17 02 00 00 
{72} normal block at 0x000002176AA0AED0, 16 bytes long.
 Data: < &#234;&#216;f&#247;           > 80 EA D8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002176AA0BB50, 16 bytes long.
 Data: <@&#233;&#216;f&#247;           > 40 E9 D8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002176AA0B6A0, 16 bytes long.
 Data: <&#248;W&#213;f&#247;           > F8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002176AA0BA60, 16 bytes long.
 Data: <&#216;W&#213;f&#247;           > D8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002176AA0B290, 16 bytes long.
 Data: <P &#213;f&#247;           > 50 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002176AA0B010, 16 bytes long.
 Data: <0 &#213;f&#247;           > 30 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002176AA0B1A0, 16 bytes long.
 Data: <&#224; &#213;f&#247;           > E0 02 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002176AA0B880, 16 bytes long.
 Data: <  &#213;f&#247;           > 10 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002176AA0AE80, 16 bytes long.
 Data: <p &#213;f&#247;           > 70 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002176AA0B920, 16 bytes long.
 Data: < &#192;&#211;f&#247;           > 18 C0 D3 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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