Task 38600580

Name BACE_A23_A26_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND1064_1
Workunit 31555266
Created 9 Apr 2026, 4:52:16 UTC
Sent 9 Apr 2026, 4:52:28 UTC
Report deadline 14 Apr 2026, 4:52:28 UTC
Received 9 Apr 2026, 19:53:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638248
Run time 3 hours 40 min 58 sec
CPU time 3 hours 6 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.64 MB
Peak swap size 5.27 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:12:33 (12084): wrapper (7.9.26016): starting
06:12:33 (12084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A26_0.pdb
QB_A23_A26_0.xml
QB_A23_A26.inpcrd
QB_A23_A26_input.yaml
QB_A23_A26.pdb
QB_A23_A26.prmtop
QB_A23_A26_sys.xml
run.bat
run.sh
06:12:34 (12084): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:12:34 (12084): 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\1\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\1\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
09:52:55 (12084): C:/Windows/system32/cmd.exe exited; CPU time 11160.171875
09:52:55 (12084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 175049341 bytes.
Dumping objects ->
{3835598} normal block at 0x0000027A38A5AB10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x0000027A38A5A4F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x0000027A38A5A480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835565} normal block at 0x0000027A38A5A410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000027A38A5AF00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835523} normal block at 0x0000027A38A91FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000027A38A62D70, 120 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) : {3835509} normal block at 0x0000027A36CED460, 8 bytes long.
 Data: <  47z   > 00 00 34 37 7A 02 00 00 
{3834714} normal block at 0x0000027A38A62CB0, 120 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 0x0000027A36CECCE0, 8 bytes long.
 Data: <&#176;&#228; 8z   > B0 E4 8D 38 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027A36CE1E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027A36CDC460, 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 0x0000027A36CF4150, 16 bytes long.
 Data: <&#200;P&#207;6z           > C8 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027A36CF4970, 16 bytes long.
 Data: <&#160;P&#207;6z           > A0 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027A36CF06E0, 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 0x0000027A36CF42E0, 16 bytes long.
 Data: <xP&#207;6z           > 78 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027A36CF4470, 16 bytes long.
 Data: <PP&#207;6z           > 50 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027A36CF4510, 16 bytes long.
 Data: <(P&#207;6z           > 28 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027A36CF44C0, 16 bytes long.
 Data: < P&#207;6z           > 00 50 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027A36CF24A0, 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 0x0000027A36CF48D0, 16 bytes long.
 Data: <x &#206;6z           > 78 10 CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027A36CF0AA0, 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 0x0000027A36CF4920, 16 bytes long.
 Data: <P &#206;6z           > 50 10 CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027A36CF41F0, 16 bytes long.
 Data: <( &#206;6z           > 28 10 CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027A36CF4BA0, 16 bytes long.
 Data: <  &#206;6z           > 00 10 CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A36CF4740, 16 bytes long.
 Data: <&#216; &#206;6z           > D8 0F CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027A36CF45B0, 16 bytes long.
 Data: <&#176; &#206;6z           > B0 0F CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027A36CF3E80, 16 bytes long.
 Data: <  &#206;6z           > 88 0F CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027A36CF0440, 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 0x0000027A36CF4420, 16 bytes long.
 Data: <` &#206;6z           > 60 0F CE 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027A36CE0F60, 320 bytes long.
 Data: < D&#207;6z   @ &#207;6z   > 20 44 CF 36 7A 02 00 00 40 04 CF 36 7A 02 00 00 
{272} normal block at 0x0000027A36CF4010, 16 bytes long.
 Data: <&#224;O&#207;6z           > E0 4F CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027A36CF4C90, 16 bytes long.
 Data: <&#184;O&#207;6z           > B8 4F CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027A36CF0C80, 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 0x0000027A36CF41A0, 16 bytes long.
 Data: < O&#207;6z           > 90 4F CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027A36CF0380, 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 0x0000027A36CF3E30, 16 bytes long.
 Data: <&#216;N&#207;6z           > D8 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027A36CF4830, 16 bytes long.
 Data: <&#176;N&#207;6z           > B0 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027A36CF4B00, 16 bytes long.
 Data: < N&#207;6z           > 88 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027A36CF46F0, 16 bytes long.
 Data: <`N&#207;6z           > 60 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027A36CF46A0, 16 bytes long.
 Data: <8N&#207;6z           > 38 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027A36CF4BF0, 16 bytes long.
 Data: < N&#207;6z           > 10 4E CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027A36CF4AB0, 16 bytes long.
 Data: <p"&#207;6z           > 70 22 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027A36CF2270, 40 bytes long.
 Data: <&#176;J&#207;6z   &#240; &#169;8z   > B0 4A CF 36 7A 02 00 00 F0 1F A9 38 7A 02 00 00 
{258} normal block at 0x0000027A36CF4A60, 16 bytes long.
 Data: <&#240;M&#207;6z           > F0 4D CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027A36CF4650, 16 bytes long.
 Data: <&#200;M&#207;6z           > C8 4D CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027A36CF0A40, 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 0x0000027A36CF3FC0, 16 bytes long.
 Data: <&#160;M&#207;6z           > A0 4D CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027A36CF4DA0, 992 bytes long.
 Data: <&#192;?&#207;6z   @ &#207;6z   > C0 3F CF 36 7A 02 00 00 40 0A CF 36 7A 02 00 00 
{90} normal block at 0x0000027A36CF0B00, 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 0x0000027A36CED190, 16 bytes long.
 Data: < !&#207;6z           > 90 21 CF 36 7A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027A36CF2190, 40 bytes long.
 Data: < &#209;&#206;6z     &#207;6z   > 90 D1 CE 36 7A 02 00 00 00 0B CF 36 7A 02 00 00 
{67} normal block at 0x0000027A36CED500, 16 bytes long.
 Data: < &#234;q&#162;&#247;           > 80 EA 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027A36CED5F0, 16 bytes long.
 Data: <@&#233;q&#162;&#247;           > 40 E9 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027A36CED5A0, 16 bytes long.
 Data: <&#248;Wn&#162;&#247;           > F8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027A36CECC90, 16 bytes long.
 Data: <&#216;Wn&#162;&#247;           > D8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027A36CED370, 16 bytes long.
 Data: <P n&#162;&#247;           > 50 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027A36CED230, 16 bytes long.
 Data: <0 n&#162;&#247;           > 30 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027A36CED1E0, 16 bytes long.
 Data: <&#224; n&#162;&#247;           > E0 02 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027A36CEC9C0, 16 bytes long.
 Data: <  n&#162;&#247;           > 10 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027A36CECD80, 16 bytes long.
 Data: <p n&#162;&#247;           > 70 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027A36CEC970, 16 bytes long.
 Data: < &#192;l&#162;&#247;           > 18 C0 6C A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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