Task 38623608

Name MCL1_A28_A25_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND4077_0
Workunit 31574192
Created 21 Apr 2026, 17:33:40 UTC
Sent 21 Apr 2026, 17:33:53 UTC
Report deadline 26 Apr 2026, 17:33:53 UTC
Received 21 Apr 2026, 23:15:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 39 min 49 sec
CPU time 1 hours 35 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.07 MB
Peak swap size 9.66 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:36:05 (63060): wrapper (7.9.26016): starting
17:36:05 (63060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
17:36:06 (63060): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:36:06 (63060): 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
19:15:18 (63060): C:/Windows/system32/cmd.exe exited; CPU time 5714.500000
19:15:18 (63060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 130112055 bytes.
Dumping objects ->
{3835547} normal block at 0x00000189A84A7950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000189A84A78E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000189A84A7870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000189A84A7330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000189A84A7790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000189AA2FCA10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000189AA311010, 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) : {3835458} normal block at 0x00000189A849E660, 8 bytes long.
 Data: <   &#168;&#137;   > 00 00 99 A8 89 01 00 00 
{3834685} normal block at 0x00000189AA311430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000189A849DD00, 8 bytes long.
 Data: <&#176;y5&#170;&#137;   > B0 79 35 AA 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000189A84920C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000189A848FEF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000189A84A8640, 16 bytes long.
 Data: <H J&#168;&#137;           > 48 8D 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189A84A7BA0, 16 bytes long.
 Data: <  J&#168;&#137;           > 20 8D 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189A849FFA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000189A84A8960, 16 bytes long.
 Data: <&#248;&#140;J&#168;&#137;           > F8 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189A84A7F60, 16 bytes long.
 Data: <&#208;&#140;J&#168;&#137;           > D0 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000189A84A8280, 16 bytes long.
 Data: <&#168;&#140;J&#168;&#137;           > A8 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189A84A82D0, 16 bytes long.
 Data: < &#140;J&#168;&#137;           > 80 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189A84A73A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000189A84A8820, 16 bytes long.
 Data: <h I&#168;&#137;           > 68 11 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189A84A0600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000189A84A85A0, 16 bytes long.
 Data: <@ I&#168;&#137;           > 40 11 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000189A84A7D30, 16 bytes long.
 Data: <  I&#168;&#137;           > 18 11 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189A84A8780, 16 bytes long.
 Data: <&#240; I&#168;&#137;           > F0 10 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189A84A7F10, 16 bytes long.
 Data: <&#200; I&#168;&#137;           > C8 10 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189A84A7C40, 16 bytes long.
 Data: <&#160; I&#168;&#137;           > A0 10 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189A84A7EC0, 16 bytes long.
 Data: <x I&#168;&#137;           > 78 10 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189A84A0420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000189A84A8230, 16 bytes long.
 Data: <P I&#168;&#137;           > 50 10 49 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189A8491050, 320 bytes long.
 Data: <0&#130;J&#168;&#137;     J&#168;&#137;   > 30 82 4A A8 89 01 00 00 20 04 4A A8 89 01 00 00 
{277} normal block at 0x00000189A84A80A0, 16 bytes long.
 Data: <`&#140;J&#168;&#137;           > 60 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189A84A8460, 16 bytes long.
 Data: <8&#140;J&#168;&#137;           > 38 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189A849FE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000189A84A8320, 16 bytes long.
 Data: < &#140;J&#168;&#137;           > 10 8C 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189A849FA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000189A84A7A60, 16 bytes long.
 Data: <X&#139;J&#168;&#137;           > 58 8B 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189A84A8910, 16 bytes long.
 Data: <0&#139;J&#168;&#137;           > 30 8B 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189A84A8500, 16 bytes long.
 Data: < &#139;J&#168;&#137;           > 08 8B 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189A84A87D0, 16 bytes long.
 Data: <&#224;&#138;J&#168;&#137;           > E0 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189A84A7B50, 16 bytes long.
 Data: <&#184;&#138;J&#168;&#137;           > B8 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189A84A85F0, 16 bytes long.
 Data: < &#138;J&#168;&#137;           > 90 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189A84A7B00, 16 bytes long.
 Data: <@vJ&#168;&#137;           > 40 76 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189A84A7640, 40 bytes long.
 Data: < {J&#168;&#137;    &#202;/&#170;&#137;   > 00 7B 4A A8 89 01 00 00 10 CA 2F AA 89 01 00 00 
{263} normal block at 0x00000189A84A80F0, 16 bytes long.
 Data: <p&#138;J&#168;&#137;           > 70 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189A84A8730, 16 bytes long.
 Data: <H&#138;J&#168;&#137;           > 48 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189A849FF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000189A84A7AB0, 16 bytes long.
 Data: < &#138;J&#168;&#137;           > 20 8A 4A A8 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189A84A8A20, 992 bytes long.
 Data: <&#176;zJ&#168;&#137;   @&#255;I&#168;&#137;   > B0 7A 4A A8 89 01 00 00 40 FF 49 A8 89 01 00 00 
{95} normal block at 0x00000189A84A0480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000189A849DC60, 16 bytes long.
 Data: < &#219;H&#168;&#137;           > 80 DB 48 A8 89 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000189A848DB80, 40 bytes long.
 Data: <`&#220;I&#168;&#137;     J&#168;&#137;   > 60 DC 49 A8 89 01 00 00 80 04 4A A8 89 01 00 00 
{72} normal block at 0x00000189A849DE40, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000189A849E1B0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000189A849D940, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189A849E570, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189A849E110, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189A849E520, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189A849DA30, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189A849DF30, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189A849DFD0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189A849D7B0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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