Task 38612830

Name MCL1_A06_A04_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND3687_0
Workunit 31565396
Created 16 Apr 2026, 12:23:33 UTC
Sent 16 Apr 2026, 12:23:37 UTC
Report deadline 21 Apr 2026, 12:23:37 UTC
Received 16 Apr 2026, 20:46:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 3 hours 21 min 35 sec
CPU time 3 hours 10 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.99 MB
Peak swap size 9.53 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:25:52 (54876): wrapper (7.9.26016): starting
19:25:52 (54876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
19:25:53 (54876): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:25:53 (54876): 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
22:46:02 (54876): C:/Windows/system32/cmd.exe exited; CPU time 11454.734375
22:46:02 (54876): 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: 315774015 bytes.
Dumping objects ->
{3835226} normal block at 0x000001F3370279D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001F337027500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001F337027C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001F337027490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001F337027A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001F3351EB960, 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) : {3835138} normal block at 0x000001F3351BC8A0, 8 bytes long.
 Data: <  m5&#243;   > 00 00 6D 35 F3 01 00 00 
{3833985} normal block at 0x000001F3351BCD50, 8 bytes long.
 Data: <p&#235;&#237;6&#243;   > 70 EB ED 36 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001F3351B8190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001F3351B9450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001F3351C8600, 16 bytes long.
 Data: < &#142; 5&#243;           > 98 8E 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F3351C7C00, 16 bytes long.
 Data: <p&#142; 5&#243;           > 70 8E 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001F3351C1AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001F3351C7F20, 16 bytes long.
 Data: <H&#142; 5&#243;           > 48 8E 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F3351C81F0, 16 bytes long.
 Data: < &#142; 5&#243;           > 20 8E 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001F3351C8A60, 16 bytes long.
 Data: <&#248;  5&#243;           > F8 8D 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F3351C85B0, 16 bytes long.
 Data: <&#208;  5&#243;           > D0 8D 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F3351C63C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001F3351C8A10, 16 bytes long.
 Data: <&#168;  5&#243;           > A8 07 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F3351C1850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001F3351C7DE0, 16 bytes long.
 Data: <   5&#243;           > 80 07 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3351C8830, 16 bytes long.
 Data: <X  5&#243;           > 58 07 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3351C89C0, 16 bytes long.
 Data: <0  5&#243;           > 30 07 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3351C8970, 16 bytes long.
 Data: <   5&#243;           > 08 07 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3351C8510, 16 bytes long.
 Data: <&#224;  5&#243;           > E0 06 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F3351C8650, 16 bytes long.
 Data: <&#184;  5&#243;           > B8 06 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3351C17F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001F3351C8790, 16 bytes long.
 Data: <   5&#243;           > 90 06 1B 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3351B0690, 320 bytes long.
 Data: < &#135; 5&#243;   &#240;  5&#243;   > 90 87 1C 35 F3 01 00 00 F0 17 1C 35 F3 01 00 00 
{288} normal block at 0x000001F3351C82E0, 16 bytes long.
 Data: <&#176;  5&#243;           > B0 8D 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3351C7C50, 16 bytes long.
 Data: <   5&#243;           > 88 8D 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3351C0D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001F3351C81A0, 16 bytes long.
 Data: <`  5&#243;           > 60 8D 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3351C1A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001F3351C7BB0, 16 bytes long.
 Data: <&#168;&#140; 5&#243;           > A8 8C 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3351C8560, 16 bytes long.
 Data: < &#140; 5&#243;           > 80 8C 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3351C8740, 16 bytes long.
 Data: <X&#140; 5&#243;           > 58 8C 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F3351C8240, 16 bytes long.
 Data: <0&#140; 5&#243;           > 30 8C 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3351C8880, 16 bytes long.
 Data: < &#140; 5&#243;           > 08 8C 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3351C8420, 16 bytes long.
 Data: <&#224;&#139; 5&#243;           > E0 8B 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3351C8470, 16 bytes long.
 Data: <Pc 5&#243;           > 50 63 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3351C6350, 40 bytes long.
 Data: <p&#132; 5&#243;   `&#185; 5&#243;   > 70 84 1C 35 F3 01 00 00 60 B9 1E 35 F3 01 00 00 
{274} normal block at 0x000001F3351C83D0, 16 bytes long.
 Data: <&#192;&#139; 5&#243;           > C0 8B 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3351C8290, 16 bytes long.
 Data: < &#139; 5&#243;           > 98 8B 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3351C13D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001F3351C8B00, 16 bytes long.
 Data: <p&#139; 5&#243;           > 70 8B 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3351C8B70, 992 bytes long.
 Data: < &#139; 5&#243;   &#208;  5&#243;   > 00 8B 1C 35 F3 01 00 00 D0 13 1C 35 F3 01 00 00 
{106} normal block at 0x000001F3351C1790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001F3351BD340, 16 bytes long.
 Data: <pb 5&#243;           > 70 62 1C 35 F3 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001F3351C6270, 40 bytes long.
 Data: <@&#211; 5&#243;      5&#243;   > 40 D3 1B 35 F3 01 00 00 90 17 1C 35 F3 01 00 00 
{83} normal block at 0x000001F3351BD660, 16 bytes long.
 Data: < &#234;&#242;i&#246;           > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F3351BD610, 16 bytes long.
 Data: <@&#233;&#242;i&#246;           > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F3351BCD00, 16 bytes long.
 Data: <&#248;W&#239;i&#246;           > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001F3351BCCB0, 16 bytes long.
 Data: <&#216;W&#239;i&#246;           > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001F3351BCC60, 16 bytes long.
 Data: <P &#239;i&#246;           > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F3351BCC10, 16 bytes long.
 Data: <0 &#239;i&#246;           > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F3351BC800, 16 bytes long.
 Data: <&#224; &#239;i&#246;           > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F3351BCBC0, 16 bytes long.
 Data: <  &#239;i&#246;           > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F3351BD3E0, 16 bytes long.
 Data: <p &#239;i&#246;           > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F3351BD1B0, 16 bytes long.
 Data: < &#192;&#237;i&#246;           > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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