Task 38640299

Name MCL1_RE_A18_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND8419_1
Workunit 31587690
Created 1 May 2026, 11:30:43 UTC
Sent 1 May 2026, 11:30:48 UTC
Report deadline 6 May 2026, 11:30:48 UTC
Received 6 May 2026, 15:50:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 10 hours 24 min 58 sec
CPU time 10 hours 24 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.93 MB
Peak swap size 12.49 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:31:03 (20712): wrapper (7.9.26016): starting
12:31:03 (20712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
12:31:04 (20712): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:31:04 (20712): 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:\BOINC\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 'E:\BOINC\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
22:44:22 (20712): C:/Windows/system32/cmd.exe exited; CPU time 37498.343750
22:44:22 (20712): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 511579471 bytes.
Dumping objects ->
{3835314} normal block at 0x0000028D19D14830, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x0000028D1BA35CB0, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x0000028D1BA361F0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x0000028D1BA35C50, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x0000028D1BA35DD0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x0000028D19D14AD0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x0000028D1B9FD060, 100 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) : {3835225} normal block at 0x0000028D19D0DA80, 8 bytes long.
 Data: <        > 00 00 1F 1A 8D 02 00 00 
{3834578} normal block at 0x0000028D1B9FC700, 100 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 0x0000028D19D0DBC0, 8 bytes long.
 Data: <`&#207;&#207;     > 60 CF CF 19 8D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028D19D00B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028D19D018A0, 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 0x0000028D19D156F0, 16 bytes long.
 Data: <&#232;h&#209;             > E8 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028D19D15650, 16 bytes long.
 Data: <&#192;h&#209;             > C0 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028D19D11600, 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 0x0000028D19D15790, 16 bytes long.
 Data: < h&#209;             > 98 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028D19D157E0, 16 bytes long.
 Data: <ph&#209;             > 70 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028D19D158D0, 16 bytes long.
 Data: <Hh&#209;             > 48 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028D19D15F10, 16 bytes long.
 Data: < h&#209;             > 20 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028D19D149F0, 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 0x0000028D19D16550, 16 bytes long.
 Data: <(&#197;&#207;             > 28 C5 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028D19D11360, 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 0x0000028D19D164B0, 16 bytes long.
 Data: < &#197;&#207;             > 00 C5 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028D19D15D80, 16 bytes long.
 Data: <&#216;&#196;&#207;             > D8 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028D19D161E0, 16 bytes long.
 Data: <&#176;&#196;&#207;             > B0 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028D19D16190, 16 bytes long.
 Data: < &#196;&#207;             > 88 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028D19D16050, 16 bytes long.
 Data: <`&#196;&#207;             > 60 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028D19D15740, 16 bytes long.
 Data: <8&#196;&#207;             > 38 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028D19D111E0, 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 0x0000028D19D16230, 16 bytes long.
 Data: < &#196;&#207;             > 10 C4 CF 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028D19CFC410, 320 bytes long.
 Data: <0b&#209;     &#224; &#209;     > 30 62 D1 19 8D 02 00 00 E0 11 D1 19 8D 02 00 00 
{274} normal block at 0x0000028D19D156A0, 16 bytes long.
 Data: < h&#209;             > 00 68 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028D19D16140, 16 bytes long.
 Data: <&#216;g&#209;             > D8 67 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028D19D11060, 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 0x0000028D19D15F60, 16 bytes long.
 Data: <&#176;g&#209;             > B0 67 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028D19D10AC0, 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 0x0000028D19D15600, 16 bytes long.
 Data: <&#248;f&#209;             > F8 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028D19D16370, 16 bytes long.
 Data: <&#208;f&#209;             > D0 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028D19D15BA0, 16 bytes long.
 Data: <&#168;f&#209;             > A8 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028D19D15B50, 16 bytes long.
 Data: < f&#209;             > 80 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028D19D15D30, 16 bytes long.
 Data: <Xf&#209;             > 58 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028D19D16500, 16 bytes long.
 Data: <0f&#209;             > 30 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028D19D15EC0, 16 bytes long.
 Data: < I&#209;             > 80 49 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028D19D14980, 40 bytes long.
 Data: <&#192;^&#209;     &#208;J&#209;     > C0 5E D1 19 8D 02 00 00 D0 4A D1 19 8D 02 00 00 
{260} normal block at 0x0000028D19D163C0, 16 bytes long.
 Data: < f&#209;             > 10 66 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028D19D16320, 16 bytes long.
 Data: <&#232;e&#209;             > E8 65 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028D19D10B20, 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 0x0000028D19D15E70, 16 bytes long.
 Data: <&#192;e&#209;             > C0 65 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028D19D165C0, 992 bytes long.
 Data: <p^&#209;       &#209;     > 70 5E D1 19 8D 02 00 00 20 0B D1 19 8D 02 00 00 
{92} normal block at 0x0000028D19D11120, 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 0x0000028D19D0DCB0, 16 bytes long.
 Data: <&#192; &#209;             > C0 06 D1 19 8D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028D19D106C0, 40 bytes long.
 Data: <&#176;&#220;&#208;       &#209;     > B0 DC D0 19 8D 02 00 00 20 11 D1 19 8D 02 00 00 
{69} normal block at 0x0000028D19D0D3A0, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028D19D0D350, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028D19D0DDF0, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028D19D0D670, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028D19D0D440, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028D19D0DF30, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028D19D0D030, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028D19D0D8A0, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028D19D0DD50, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028D19D0D5D0, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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