Task 38631616

Name MCL1_RE_A33_A21_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND5485_0
Workunit 31580673
Created 26 Apr 2026, 1:10:36 UTC
Sent 26 Apr 2026, 1:10:44 UTC
Report deadline 1 May 2026, 1:10:44 UTC
Received 26 Apr 2026, 8:51:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 4 hours 2 min 39 sec
CPU time 3 hours 49 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.33 MB
Peak swap size 8.16 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:49:40 (28492): wrapper (7.9.26016): starting
06:49:40 (28492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A21_0.pdb
QB_A33_A21_0.xml
QB_A33_A21.inpcrd
QB_A33_A21_input.yaml
QB_A33_A21.pdb
QB_A33_A21.prmtop
QB_A33_A21_sys.xml
run.bat
run.sh
06:49:41 (28492): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:49:41 (28492): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
10:50:29 (28492): C:/Windows/system32/cmd.exe exited; CPU time 13765.937500
10:50:29 (28492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 304466187 bytes.
Dumping objects ->
{3835307} normal block at 0x0000027D5E856D80, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000027D60484330, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000027D60484930, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000027D604838B0, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000027D60484150, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000027D5E856D10, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000027D6044DF80, 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) : {3835218} normal block at 0x0000027D5E827020, 8 bytes long.
 Data: <  v^}   > 00 00 76 5E 7D 02 00 00 
{3834570} normal block at 0x0000027D6044DB60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000027D5E826E40, 8 bytes long.
 Data: <&#240;fP`}   > F0 66 50 60 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027D5E831A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027D5E82D660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000027D5E832E30, 16 bytes long.
 Data: <&#168;A ^}           > A8 41 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D5E832C00, 16 bytes long.
 Data: < A ^}           > 80 41 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D5E82B9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000027D5E832B60, 16 bytes long.
 Data: <XA ^}           > 58 41 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D5E833740, 16 bytes long.
 Data: <0A ^}           > 30 41 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027D5E8334C0, 16 bytes long.
 Data: < A ^}           > 08 41 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D5E833240, 16 bytes long.
 Data: <&#224;@ ^}           > E0 40 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027D5E82DEE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000027D5E8336F0, 16 bytes long.
 Data: <X) ^}           > 58 29 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D5E82C0C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000027D5E832E80, 16 bytes long.
 Data: <0) ^}           > 30 29 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D5E833A10, 16 bytes long.
 Data: < ) ^}           > 08 29 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D5E833970, 16 bytes long.
 Data: <&#224;( ^}           > E0 28 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D5E8331F0, 16 bytes long.
 Data: <&#184;( ^}           > B8 28 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027D5E8336A0, 16 bytes long.
 Data: < ( ^}           > 90 28 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D5E833470, 16 bytes long.
 Data: <h( ^}           > 68 28 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027D5E82BB20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000027D5E833010, 16 bytes long.
 Data: <@( ^}           > 40 28 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D5E832840, 320 bytes long.
 Data: < 0 ^}    &#187;&#130;^}   > 10 30 83 5E 7D 02 00 00 20 BB 82 5E 7D 02 00 00 
{274} normal block at 0x0000027D5E833920, 16 bytes long.
 Data: <&#192;@ ^}           > C0 40 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D5E8338D0, 16 bytes long.
 Data: < @ ^}           > 98 40 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D5E82C8A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000027D5E8339C0, 16 bytes long.
 Data: <p@ ^}           > 70 40 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D5E82C000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000027D5E8331A0, 16 bytes long.
 Data: <&#184;? ^}           > B8 3F 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027D5E832DE0, 16 bytes long.
 Data: < ? ^}           > 90 3F 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D5E832BB0, 16 bytes long.
 Data: <h? ^}           > 68 3F 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D5E833150, 16 bytes long.
 Data: <@? ^}           > 40 3F 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D5E833060, 16 bytes long.
 Data: < ? ^}           > 18 3F 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D5E832FC0, 16 bytes long.
 Data: <&#240;> ^}           > F0 3E 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027D5E833100, 16 bytes long.
 Data: <p&#222;&#130;^}           > 70 DE 82 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D5E82DE70, 40 bytes long.
 Data: < 1 ^}    m&#133;^}   > 00 31 83 5E 7D 02 00 00 10 6D 85 5E 7D 02 00 00 
{260} normal block at 0x0000027D5E832B10, 16 bytes long.
 Data: <&#208;> ^}           > D0 3E 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D5E8335B0, 16 bytes long.
 Data: <&#168;> ^}           > A8 3E 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027D5E82C360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000027D5E833420, 16 bytes long.
 Data: < > ^}           > 80 3E 83 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027D5E833E80, 992 bytes long.
 Data: < 4 ^}   `&#195;&#130;^}   > 20 34 83 5E 7D 02 00 00 60 C3 82 5E 7D 02 00 00 
{92} normal block at 0x0000027D5E82C660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000027D5E826F80, 16 bytes long.
 Data: < &#222;&#130;^}           > 00 DE 82 5E 7D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027D5E82DE00, 40 bytes long.
 Data: < o&#130;^}   `&#198;&#130;^}   > 80 6F 82 5E 7D 02 00 00 60 C6 82 5E 7D 02 00 00 
{69} normal block at 0x0000027D5E826C60, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027D5E827700, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D5E827110, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D5E826D50, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D5E826C10, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027D5E826F30, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027D5E8272F0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027D5E827B10, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027D5E826EE0, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027D5E827B60, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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