Task 38635550

Name MCL1_RE_A24_A27_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND9188_0
Workunit 31583979
Created 28 Apr 2026, 13:56:47 UTC
Sent 28 Apr 2026, 13:56:59 UTC
Report deadline 3 May 2026, 13:56:59 UTC
Received 29 Apr 2026, 18:27:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514581
Run time 3 hours 47 min 42 sec
CPU time 3 hours 47 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,160.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.03 MB
Peak swap size 12.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
16:37:59 (31088): wrapper (7.9.26016): starting
16:37:59 (31088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A27_0.pdb
QB_A24_A27_0.xml
QB_A24_A27.inpcrd
QB_A24_A27_input.yaml
QB_A24_A27.pdb
QB_A24_A27.prmtop
QB_A24_A27_sys.xml
run.bat
run.sh
16:38:00 (31088): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:00 (31088): 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
20:26:23 (31088): C:/Windows/system32/cmd.exe exited; CPU time 13662.718750
20:26:23 (31088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 257447966 bytes.
Dumping objects ->
{3835625} normal block at 0x00000153D50D8C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x00000153D50D82E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x00000153D50D8430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835592} normal block at 0x00000153D50D8350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x00000153D50D8C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835550} normal block at 0x00000153D6E7BEE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x00000153D6E40D20, 85 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) : {3835536} normal block at 0x00000153D4FFE920, 8 bytes long.
 Data: <  &#253;&#212;S   > 00 00 FD D4 53 01 00 00 
{3834716} normal block at 0x00000153D6E41C20, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000153D4FFE060, 8 bytes long.
 Data: < &#155;&#232;&#214;S   > 20 9B E8 D6 53 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000153D4FF6110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000153D4FF4AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000153D50099B0, 16 bytes long.
 Data: <X&#171; &#213;S           > 58 AB 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000153D50098C0, 16 bytes long.
 Data: <0&#171; &#213;S           > 30 AB 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000153D5003E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000153D5009D20, 16 bytes long.
 Data: < &#171; &#213;S           > 08 AB 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000153D5009B40, 16 bytes long.
 Data: <&#224;&#170; &#213;S           > E0 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000153D500A770, 16 bytes long.
 Data: <&#184;&#170; &#213;S           > B8 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000153D500A720, 16 bytes long.
 Data: < &#170; &#213;S           > 90 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000153D5005740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000153D5009960, 16 bytes long.
 Data: <   &#212;S           > 88 19 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000153D5004400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000153D5009F00, 16 bytes long.
 Data: <`  &#212;S           > 60 19 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000153D500A6D0, 16 bytes long.
 Data: <8  &#212;S           > 38 19 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000153D5009EB0, 16 bytes long.
 Data: <   &#212;S           > 10 19 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000153D500A310, 16 bytes long.
 Data: <&#232;  &#212;S           > E8 18 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000153D500A2C0, 16 bytes long.
 Data: <&#192;  &#212;S           > C0 18 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000153D5009E10, 16 bytes long.
 Data: <   &#212;S           > 98 18 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000153D50043A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000153D500A630, 16 bytes long.
 Data: <p  &#212;S           > 70 18 FF D4 53 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000153D4FF1870, 320 bytes long.
 Data: <0&#166; &#213;S   &#160;C &#213;S   > 30 A6 00 D5 53 01 00 00 A0 43 00 D5 53 01 00 00 
{278} normal block at 0x00000153D500A540, 16 bytes long.
 Data: <p&#170; &#213;S           > 70 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000153D5009CD0, 16 bytes long.
 Data: <H&#170; &#213;S           > 48 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000153D5004340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000153D500A220, 16 bytes long.
 Data: < &#170; &#213;S           > 20 AA 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000153D50042E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000153D5009910, 16 bytes long.
 Data: <h&#169; &#213;S           > 68 A9 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000153D500A1D0, 16 bytes long.
 Data: <@&#169; &#213;S           > 40 A9 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000153D500A5E0, 16 bytes long.
 Data: < &#169; &#213;S           > 18 A9 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000153D5009870, 16 bytes long.
 Data: <&#240;&#168; &#213;S           > F0 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000153D500A180, 16 bytes long.
 Data: <&#200;&#168; &#213;S           > C8 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000153D5009C30, 16 bytes long.
 Data: <&#160;&#168; &#213;S           > A0 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000153D500A590, 16 bytes long.
 Data: < \ &#213;S           > 80 5C 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000153D5005C80, 40 bytes long.
 Data: < &#165; &#213;S   &#224;&#190;&#231;&#214;S   > 90 A5 00 D5 53 01 00 00 E0 BE E7 D6 53 01 00 00 
{264} normal block at 0x00000153D500A130, 16 bytes long.
 Data: < &#168; &#213;S           > 80 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000153D500A0E0, 16 bytes long.
 Data: <X&#168; &#213;S           > 58 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000153D5003A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000153D500A090, 16 bytes long.
 Data: <0&#168; &#213;S           > 30 A8 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000153D500A830, 992 bytes long.
 Data: < &#160; &#213;S   @: &#213;S   > 90 A0 00 D5 53 01 00 00 40 3A 00 D5 53 01 00 00 
{96} normal block at 0x00000153D50041C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000153D4FFDED0, 16 bytes long.
 Data: <PZ &#213;S           > 50 5A 00 D5 53 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000153D5005A50, 40 bytes long.
 Data: <&#208;&#222; &#212;S   &#192;A &#213;S   > D0 DE FF D4 53 01 00 00 C0 41 00 D5 53 01 00 00 
{73} normal block at 0x00000153D4FFDAC0, 16 bytes long.
 Data: < &#234;&#226;l&#247;           > 80 EA E2 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000153D4FFDA70, 16 bytes long.
 Data: <@&#233;&#226;l&#247;           > 40 E9 E2 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000153D4FFE8D0, 16 bytes long.
 Data: <&#248;W&#223;l&#247;           > F8 57 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000153D4FFE880, 16 bytes long.
 Data: <&#216;W&#223;l&#247;           > D8 57 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000153D4FFE380, 16 bytes long.
 Data: <P &#223;l&#247;           > 50 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000153D4FFDE30, 16 bytes long.
 Data: <0 &#223;l&#247;           > 30 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000153D4FFDC50, 16 bytes long.
 Data: <&#224; &#223;l&#247;           > E0 02 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000153D4FFE830, 16 bytes long.
 Data: <  &#223;l&#247;           > 10 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000153D4FFE330, 16 bytes long.
 Data: <p &#223;l&#247;           > 70 04 DF 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000153D4FFDDE0, 16 bytes long.
 Data: < &#192;&#221;l&#247;           > 18 C0 DD 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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