Task 38630238

Name MCL1_RE_A24_A32_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND8727_0
Workunit 31579562
Created 25 Apr 2026, 11:32:10 UTC
Sent 25 Apr 2026, 11:32:16 UTC
Report deadline 30 Apr 2026, 11:32:16 UTC
Received 26 Apr 2026, 2:56:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 3 hours 25 min 39 sec
CPU time 3 hours 21 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.89 MB
Peak swap size 14.11 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:32:12 (28128): wrapper (7.9.26016): starting
01:32:12 (28128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
01:32:13 (28128): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:32:13 (28128): 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_GPUGRID\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_GPUGRID\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
04:56:15 (28128): C:/Windows/system32/cmd.exe exited; CPU time 12112.625000
04:56:15 (28128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 196135989 bytes.
Dumping objects ->
{3835304} normal block at 0x0000021193F463F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000021192046BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000021192046B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x00000211920469C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000021192046B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x0000021193F46A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002119206B3E0, 180 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) : {3835215} normal block at 0x000002119203EF90, 8 bytes long.
 Data: <  &#254;&#145;    > 00 00 FE 91 11 02 00 00 
{3834590} normal block at 0x000002119206AD50, 180 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 0x000002119203E680, 8 bytes long.
 Data: < &#234; &#146;    > 80 EA 11 92 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000211920316D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021192032020, 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 0x0000021192047A10, 16 bytes long.
 Data: <&#200;  &#146;            > C8 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021192047330, 16 bytes long.
 Data: <&#160;  &#146;            > A0 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021192040990, 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 0x00000211920474C0, 16 bytes long.
 Data: <x  &#146;            > 78 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211920470B0, 16 bytes long.
 Data: <P  &#146;            > 50 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021192046F70, 16 bytes long.
 Data: <(  &#146;            > 28 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021192047470, 16 bytes long.
 Data: <   &#146;            > 00 80 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021192046790, 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 0x00000211920477E0, 16 bytes long.
 Data: <x&#200; &#146;            > 78 C8 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021192040870, 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 0x00000211920472E0, 16 bytes long.
 Data: <P&#200; &#146;            > 50 C8 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021192046E30, 16 bytes long.
 Data: <(&#200; &#146;            > 28 C8 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021192046ED0, 16 bytes long.
 Data: < &#200; &#146;            > 00 C8 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021192046E80, 16 bytes long.
 Data: <&#216;&#199; &#146;            > D8 C7 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021192047560, 16 bytes long.
 Data: <&#176;&#199; &#146;            > B0 C7 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021192046DE0, 16 bytes long.
 Data: < &#199; &#146;            > 88 C7 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021192041470, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000021192047060, 16 bytes long.
 Data: <`&#199; &#146;            > 60 C7 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002119202C760, 320 bytes long.
 Data: <`p &#146;    p  &#146;    > 60 70 04 92 11 02 00 00 70 14 04 92 11 02 00 00 
{274} normal block at 0x0000021192047B50, 16 bytes long.
 Data: <&#224;  &#146;            > E0 7F 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021192047380, 16 bytes long.
 Data: <&#184;  &#146;            > B8 7F 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021192040930, 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 0x0000021192047790, 16 bytes long.
 Data: <   &#146;            > 90 7F 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021192040FF0, 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 0x00000211920479C0, 16 bytes long.
 Data: <&#216;~ &#146;            > D8 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021192047010, 16 bytes long.
 Data: <&#176;~ &#146;            > B0 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021192047740, 16 bytes long.
 Data: < ~ &#146;            > 88 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021192047600, 16 bytes long.
 Data: <`~ &#146;            > 60 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211920471F0, 16 bytes long.
 Data: <8~ &#146;            > 38 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021192047970, 16 bytes long.
 Data: < ~ &#146;            > 10 7E 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021192047D30, 16 bytes long.
 Data: <&#208;e &#146;            > D0 65 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211920465D0, 40 bytes long.
 Data: <0} &#146;    pj&#244;&#147;    > 30 7D 04 92 11 02 00 00 70 6A F4 93 11 02 00 00 
{260} normal block at 0x0000021192047920, 16 bytes long.
 Data: <&#240;} &#146;            > F0 7D 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021192047880, 16 bytes long.
 Data: <&#200;} &#146;            > C8 7D 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211920408D0, 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 0x0000021192047C40, 16 bytes long.
 Data: <&#160;} &#146;            > A0 7D 04 92 11 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021192047DA0, 992 bytes long.
 Data: <@| &#146;    &#208;  &#146;    > 40 7C 04 92 11 02 00 00 D0 08 04 92 11 02 00 00 
{92} normal block at 0x0000021192040F30, 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 0x000002119203ED10, 16 bytes long.
 Data: <&#240;&#143; &#146;            > F0 8F 02 92 11 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021192028FF0, 40 bytes long.
 Data: < &#237; &#146;    0  &#146;    > 10 ED 03 92 11 02 00 00 30 0F 04 92 11 02 00 00 
{69} normal block at 0x000002119203E5E0, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002119203E950, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002119203EC70, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002119203E4F0, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002119203E590, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002119203E540, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002119203EC20, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002119203E4A0, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002119203F0D0, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002119203E6D0, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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