Task 38610643

Name MCL1_A02_A31_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND0962_0
Workunit 31563509
Created 15 Apr 2026, 11:47:51 UTC
Sent 15 Apr 2026, 11:47:54 UTC
Report deadline 20 Apr 2026, 11:47:54 UTC
Received 16 Apr 2026, 12:47:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642839
Run time 11 hours 51 min 41 sec
CPU time 11 hours 42 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,493.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.10 MB
Peak swap size 3.40 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:57:26 (14864): wrapper (7.9.26016): starting
02:57:26 (14864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
02:57:27 (14864): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:57:27 (14864): 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
14:47:09 (14864): C:/Windows/system32/cmd.exe exited; CPU time 42157.171875
14:47:09 (14864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 580878599 bytes.
Dumping objects ->
{3835449} normal block at 0x00000217A7AF7FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x00000217A7AF8550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x00000217A7AF8A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x00000217A7AF8160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x00000217A7AF7F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x00000217A962DD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x00000217A9624AD0, 141 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) : {3835360} normal block at 0x00000217A7AC8C20, 8 bytes long.
 Data: <  &#168;&#167;    > 00 00 A8 A7 17 02 00 00 
{3834642} normal block at 0x00000217A9624D40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000217A7AC8810, 8 bytes long.
 Data: <09b&#169;    > 30 39 62 A9 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000217A7AD37B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217A7ABCE50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000217A7AD5600, 16 bytes long.
 Data: <&#232;Y&#173;&#167;            > E8 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217A7AD4930, 16 bytes long.
 Data: <&#192;Y&#173;&#167;            > C0 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217A7ACE380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000217A7AD4F20, 16 bytes long.
 Data: < Y&#173;&#167;            > 98 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217A7AD5420, 16 bytes long.
 Data: <pY&#173;&#167;            > 70 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217A7AD5650, 16 bytes long.
 Data: <HY&#173;&#167;            > 48 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217A7AD5010, 16 bytes long.
 Data: < Y&#173;&#167;            > 20 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000217A7ACF960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000217A7AD4C00, 16 bytes long.
 Data: <&#232;b&#171;&#167;            > E8 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217A7ACDC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000217A7AD53D0, 16 bytes long.
 Data: <&#192;b&#171;&#167;            > C0 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217A7AD4D90, 16 bytes long.
 Data: < b&#171;&#167;            > 98 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217A7AD4980, 16 bytes long.
 Data: <pb&#171;&#167;            > 70 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217A7AD47F0, 16 bytes long.
 Data: <Hb&#171;&#167;            > 48 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000217A7AD5380, 16 bytes long.
 Data: < b&#171;&#167;            > 20 62 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217A7AD5290, 16 bytes long.
 Data: <&#248;a&#171;&#167;            > F8 61 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217A7ACDA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000217A7AD47A0, 16 bytes long.
 Data: <&#208;a&#171;&#167;            > D0 61 AB A7 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217A7AB61D0, 320 bytes long.
 Data: <&#160;G&#173;&#167;     &#218;&#172;&#167;    > A0 47 AD A7 17 02 00 00 80 DA AC A7 17 02 00 00 
{273} normal block at 0x00000217A7AD4A70, 16 bytes long.
 Data: < Y&#173;&#167;            > 00 59 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217A7AD5330, 16 bytes long.
 Data: <&#216;X&#173;&#167;            > D8 58 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217A7ACDE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000217A7AD48E0, 16 bytes long.
 Data: <&#176;X&#173;&#167;            > B0 58 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217A7ACDDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000217A7AD52E0, 16 bytes long.
 Data: <&#248;W&#173;&#167;            > F8 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217A7AD4ED0, 16 bytes long.
 Data: <&#208;W&#173;&#167;            > D0 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217A7AD5240, 16 bytes long.
 Data: <&#168;W&#173;&#167;            > A8 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217A7AD55B0, 16 bytes long.
 Data: < W&#173;&#167;            > 80 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000217A7AD50B0, 16 bytes long.
 Data: <XW&#173;&#167;            > 58 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217A7AD51A0, 16 bytes long.
 Data: <0W&#173;&#167;            > 30 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217A7AD5150, 16 bytes long.
 Data: < &#251;&#172;&#167;            > 20 FB AC A7 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217A7ACFB20, 40 bytes long.
 Data: <PQ&#173;&#167;     &#221;b&#169;    > 50 51 AD A7 17 02 00 00 90 DD 62 A9 17 02 00 00 
{259} normal block at 0x00000217A7AD4C50, 16 bytes long.
 Data: < W&#173;&#167;            > 10 57 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000217A7AD5560, 16 bytes long.
 Data: <&#232;V&#173;&#167;            > E8 56 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000217A7ACD600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000217A7AD51F0, 16 bytes long.
 Data: <&#192;V&#173;&#167;            > C0 56 AD A7 17 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000217A7AD56C0, 992 bytes long.
 Data: <&#240;Q&#173;&#167;     &#214;&#172;&#167;    > F0 51 AD A7 17 02 00 00 00 D6 AC A7 17 02 00 00 
{91} normal block at 0x00000217A7ACE260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000217A7AC8B80, 16 bytes long.
 Data: <&#160;&#254;&#172;&#167;            > A0 FE AC A7 17 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000217A7ACFEA0, 40 bytes long.
 Data: < &#139;&#172;&#167;    `&#226;&#172;&#167;    > 80 8B AC A7 17 02 00 00 60 E2 AC A7 17 02 00 00 
{68} normal block at 0x00000217A7AC8C70, 16 bytes long.
 Data: < &#234;Y&#204;&#246;           > 80 EA 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217A7AC87C0, 16 bytes long.
 Data: <@&#233;Y&#204;&#246;           > 40 E9 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217A7AC92B0, 16 bytes long.
 Data: <&#248;WV&#204;&#246;           > F8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217A7AC9490, 16 bytes long.
 Data: <&#216;WV&#204;&#246;           > D8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217A7AC91C0, 16 bytes long.
 Data: <P V&#204;&#246;           > 50 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217A7AC9170, 16 bytes long.
 Data: <0 V&#204;&#246;           > 30 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217A7AC9620, 16 bytes long.
 Data: <&#224; V&#204;&#246;           > E0 02 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000217A7AC9580, 16 bytes long.
 Data: <  V&#204;&#246;           > 10 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000217A7AC9030, 16 bytes long.
 Data: <p V&#204;&#246;           > 70 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000217A7AC8770, 16 bytes long.
 Data: < &#192;T&#204;&#246;           > 18 C0 54 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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