Task 38613634

Name MCL1_A24_A14_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND5585_0
Workunit 31566085
Created 16 Apr 2026, 23:04:34 UTC
Sent 16 Apr 2026, 23:04:45 UTC
Report deadline 21 Apr 2026, 23:04:45 UTC
Received 17 Apr 2026, 1:02:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 57 min 48 sec
CPU time 2 hours 0 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.56 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:05:27 (18688): wrapper (7.9.26016): starting
01:05:27 (18688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
01:05:28 (18688): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:05:28 (18688): 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\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 'C:\ProgramData\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
03:02:15 (18688): C:/Windows/system32/cmd.exe exited; CPU time 7218.062500
03:02:15 (18688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 114053327 bytes.
Dumping objects ->
{3835232} normal block at 0x0000026205216BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000262052171F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000026205217110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x00000262052170A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000026205216F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000026206FAC610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835144} normal block at 0x000002620520FA80, 8 bytes long.
 Data: <    b   > 00 00 1A 05 62 02 00 00 
{3833957} normal block at 0x000002620520F760, 8 bytes long.
 Data: < d  b   > 10 64 00 07 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000262052025F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026205203B60, 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 0x0000026205217870, 16 bytes long.
 Data: <X&#134;! b           > 58 86 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026205217730, 16 bytes long.
 Data: <0&#134;! b           > 30 86 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026205212C40, 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 0x00000262052176E0, 16 bytes long.
 Data: < &#134;! b           > 08 86 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026205217780, 16 bytes long.
 Data: <&#224;&#133;! b           > E0 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026205217820, 16 bytes long.
 Data: <&#184;&#133;! b           > B8 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000262052175F0, 16 bytes long.
 Data: < &#133;! b           > 90 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026205217260, 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 0x0000026205217A50, 16 bytes long.
 Data: <8"  b           > 38 22 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262052133C0, 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 0x0000026205217690, 16 bytes long.
 Data: < "  b           > 10 22 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000262052173C0, 16 bytes long.
 Data: <&#232;!  b           > E8 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000262052182C0, 16 bytes long.
 Data: <&#192;!  b           > C0 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026205217550, 16 bytes long.
 Data: < !  b           > 98 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026205217500, 16 bytes long.
 Data: <p!  b           > 70 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026205218270, 16 bytes long.
 Data: <H!  b           > 48 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262052135A0, 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 0x0000026205218180, 16 bytes long.
 Data: < !  b           > 20 21 20 05 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026205202120, 320 bytes long.
 Data: <  ! b   &#160;5! b   > 80 81 21 05 62 02 00 00 A0 35 21 05 62 02 00 00 
{274} normal block at 0x0000026205217EB0, 16 bytes long.
 Data: <p&#133;! b           > 70 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262052174B0, 16 bytes long.
 Data: <H&#133;! b           > 48 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026205213480, 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 0x0000026205217A00, 16 bytes long.
 Data: < &#133;! b           > 20 85 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000262052130C0, 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 0x0000026205217640, 16 bytes long.
 Data: <h&#132;! b           > 68 84 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262052181D0, 16 bytes long.
 Data: <@&#132;! b           > 40 84 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026205218090, 16 bytes long.
 Data: < &#132;! b           > 18 84 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026205217960, 16 bytes long.
 Data: <&#240; ! b           > F0 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026205217B40, 16 bytes long.
 Data: <&#200; ! b           > C8 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262052177D0, 16 bytes long.
 Data: <&#160; ! b           > A0 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026205217B90, 16 bytes long.
 Data: <@l! b           > 40 6C 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026205216C40, 40 bytes long.
 Data: < {! b    &#198;&#250; b   > 90 7B 21 05 62 02 00 00 10 C6 FA 06 62 02 00 00 
{260} normal block at 0x0000026205218220, 16 bytes long.
 Data: <  ! b           > 80 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000262052178C0, 16 bytes long.
 Data: <X ! b           > 58 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026205213660, 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 0x0000026205217AF0, 16 bytes long.
 Data: <0 ! b           > 30 83 21 05 62 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026205218330, 992 bytes long.
 Data: <&#240;z! b   `6! b   > F0 7A 21 05 62 02 00 00 60 36 21 05 62 02 00 00 
{92} normal block at 0x0000026205213000, 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 0x000002620520F7B0, 16 bytes long.
 Data: <&#160;&#200;  b           > A0 C8 1F 05 62 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000262051FC8A0, 40 bytes long.
 Data: <&#176;&#247;  b    0! b   > B0 F7 20 05 62 02 00 00 00 30 21 05 62 02 00 00 
{69} normal block at 0x000002620520F170, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002620520F350, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002620520F8F0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002620520F4E0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002620520FBC0, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002620520EF40, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002620520F120, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002620520F9E0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002620520F490, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002620520FA30, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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