Task 38614211

Name MCL1_A08_A40_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND6659_0
Workunit 31566591
Created 17 Apr 2026, 10:43:00 UTC
Sent 17 Apr 2026, 10:43:04 UTC
Report deadline 22 Apr 2026, 10:43:04 UTC
Received 17 Apr 2026, 13:55:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 3 hours 12 min 7 sec
CPU time 3 hours 15 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.67 MB
Peak swap size 18.75 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:44:19 (21076): wrapper (7.9.26016): starting
12:44:19 (21076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
12:44:21 (21076): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:44:21 (21076): 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\52\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\52\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
15:54:44 (21076): C:/Windows/system32/cmd.exe exited; CPU time 11755.390625
15:54:44 (21076): 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: 8849991 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000277A210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000000005C4C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000005C4A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000000005C4990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000000005C48B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000000000276A280, 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) : {3835114} normal block at 0x00000000005BDC30, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3833953} normal block at 0x00000000005BCFB0, 8 bytes long.
 Data: <&#160;&#213;Z     > A0 D5 5A 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000005B0870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000005B1CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000000005C5750, 16 bytes long.
 Data: < d\             > 98 64 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000005C5A20, 16 bytes long.
 Data: <pd\             > 70 64 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000005C09E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000000005C57F0, 16 bytes long.
 Data: <Hd\             > 48 64 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005C5F20, 16 bytes long.
 Data: < d\             > 20 64 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005C5A70, 16 bytes long.
 Data: <&#248;c\             > F8 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005C5700, 16 bytes long.
 Data: <&#208;c\             > D0 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005C46F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000000005C5ED0, 16 bytes long.
 Data: <&#248; [             > F8 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005C1520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000000005C5CA0, 16 bytes long.
 Data: <&#208; [             > D0 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005C58E0, 16 bytes long.
 Data: <&#168; [             > A8 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000000005C5610, 16 bytes long.
 Data: <  [             > 80 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005C5570, 16 bytes long.
 Data: <X [             > 58 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005C5250, 16 bytes long.
 Data: <0 [             > 30 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000005C6100, 16 bytes long.
 Data: <  [             > 08 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005C1400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000000005C5520, 16 bytes long.
 Data: <&#224; [             > E0 04 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005B04E0, 320 bytes long.
 Data: < U\       \     > 20 55 5C 00 00 00 00 00 00 14 5C 00 00 00 00 00 
{272} normal block at 0x00000000005C5480, 16 bytes long.
 Data: <&#176;c\             > B0 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005C5660, 16 bytes long.
 Data: < c\             > 88 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005C08C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000000005C5E80, 16 bytes long.
 Data: <`c\             > 60 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005C0980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000000005C5390, 16 bytes long.
 Data: <&#168;b\             > A8 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005C5200, 16 bytes long.
 Data: < b\             > 80 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005C56B0, 16 bytes long.
 Data: <Xb\             > 58 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005C5FC0, 16 bytes long.
 Data: <0b\             > 30 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005C55C0, 16 bytes long.
 Data: < b\             > 08 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005C52A0, 16 bytes long.
 Data: <&#224;a\             > E0 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005C52F0, 16 bytes long.
 Data: < F\             > 10 46 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005C4610, 40 bytes long.
 Data: <&#240;R\      &#162;v     > F0 52 5C 00 00 00 00 00 80 A2 76 02 00 00 00 00 
{258} normal block at 0x00000000005C5890, 16 bytes long.
 Data: <&#192;a\             > C0 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005C60B0, 16 bytes long.
 Data: < a\             > 98 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000005C0920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000000005C5430, 16 bytes long.
 Data: <pa\             > 70 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005C6170, 992 bytes long.
 Data: <0T\      	\     > 30 54 5C 00 00 00 00 00 20 09 5C 00 00 00 00 00 
{90} normal block at 0x00000000005C14C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000000005BD7D0, 16 bytes long.
 Data: <P&#196;Z             > 50 C4 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000005AC450, 40 bytes long.
 Data: <&#208;&#215;[     &#192; \     > D0 D7 5B 00 00 00 00 00 C0 14 5C 00 00 00 00 00 
{67} normal block at 0x00000000005BD140, 16 bytes long.
 Data: < &#234;&#170;&#132;&#247;           > 80 EA AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000005BD820, 16 bytes long.
 Data: <@&#233;&#170;&#132;&#247;           > 40 E9 AA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000005BD5A0, 16 bytes long.
 Data: <&#248;W&#167;&#132;&#247;           > F8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000005BD8C0, 16 bytes long.
 Data: <&#216;W&#167;&#132;&#247;           > D8 57 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000005BD1E0, 16 bytes long.
 Data: <P &#167;&#132;&#247;           > 50 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000005BD320, 16 bytes long.
 Data: <0 &#167;&#132;&#247;           > 30 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005BDC80, 16 bytes long.
 Data: <&#224; &#167;&#132;&#247;           > E0 02 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005BD230, 16 bytes long.
 Data: <  &#167;&#132;&#247;           > 10 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005BD550, 16 bytes long.
 Data: <p &#167;&#132;&#247;           > 70 04 A7 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005BD500, 16 bytes long.
 Data: < &#192;&#165;&#132;&#247;           > 18 C0 A5 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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