Task 38609603

Name MCL1_A35_A41_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND6162_0
Workunit 31562627
Created 15 Apr 2026, 1:09:04 UTC
Sent 15 Apr 2026, 1:09:05 UTC
Report deadline 20 Apr 2026, 1:09:05 UTC
Received 15 Apr 2026, 23:21:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 28 min 45 sec
CPU time 2 hours 28 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.33 MB
Peak swap size 9.57 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:54:49 (24776): wrapper (7.9.26016): starting
22:54:49 (24776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
22:54:50 (24776): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:50 (24776): 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
01:20:51 (24776): C:/Windows/system32/cmd.exe exited; CPU time 8925.906250
01:20:51 (24776): 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: 133237529 bytes.
Dumping objects ->
{3835531} normal block at 0x00000254F820B2B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000254F820AD70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x00000254F820B390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x00000254F820B010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000254F820AEC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x00000254F9E59F30, 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) : {3835443} normal block at 0x00000254F81DD710, 8 bytes long.
 Data: <   &#248;T   > 00 00 18 F8 54 02 00 00 
{3833967} normal block at 0x00000254F81DD3A0, 8 bytes long.
 Data: < z&#238;&#249;T   > 20 7A EE F9 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000254F81D0D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000254F81D24B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000254F81E7390, 16 bytes long.
 Data: <X&#131; &#248;T           > 58 83 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000254F81E7340, 16 bytes long.
 Data: <0&#131; &#248;T           > 30 83 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000254F81E1A10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000254F81E7980, 16 bytes long.
 Data: < &#131; &#248;T           > 08 83 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000254F81E75C0, 16 bytes long.
 Data: <&#224;&#130; &#248;T           > E0 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000254F81E7C00, 16 bytes long.
 Data: <&#184;&#130; &#248;T           > B8 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000254F81E7160, 16 bytes long.
 Data: < &#130; &#248;T           > 90 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000254F81DF6D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000254F81E7570, 16 bytes long.
 Data: <H&#243; &#248;T           > 48 F3 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000254F81E0FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000254F81E72A0, 16 bytes long.
 Data: < &#243; &#248;T           > 20 F3 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000254F81E7700, 16 bytes long.
 Data: <&#248;&#242; &#248;T           > F8 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000254F81E7660, 16 bytes long.
 Data: <&#208;&#242; &#248;T           > D0 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000254F81E70C0, 16 bytes long.
 Data: <&#168;&#242; &#248;T           > A8 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000254F81E7250, 16 bytes long.
 Data: < &#242; &#248;T           > 80 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000254F81E76B0, 16 bytes long.
 Data: <X&#242; &#248;T           > 58 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000254F81E0C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000254F81E7BB0, 16 bytes long.
 Data: <0&#242; &#248;T           > 30 F2 1C F8 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254F81CF230, 320 bytes long.
 Data: <&#176;{ &#248;T      &#248;T   > B0 7B 1E F8 54 02 00 00 90 0C 1E F8 54 02 00 00 
{279} normal block at 0x00000254F81E78E0, 16 bytes long.
 Data: <p&#130; &#248;T           > 70 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254F81E7FC0, 16 bytes long.
 Data: <H&#130; &#248;T           > 48 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000254F81E16B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000254F81E72F0, 16 bytes long.
 Data: < &#130; &#248;T           > 20 82 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000254F81E1410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000254F81E7520, 16 bytes long.
 Data: <h  &#248;T           > 68 81 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000254F81E7E80, 16 bytes long.
 Data: <@  &#248;T           > 40 81 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000254F81E77F0, 16 bytes long.
 Data: <   &#248;T           > 18 81 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000254F81E7890, 16 bytes long.
 Data: <&#240;  &#248;T           > F0 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000254F81E7F70, 16 bytes long.
 Data: <&#200;  &#248;T           > C8 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000254F81E7ED0, 16 bytes long.
 Data: <&#160;  &#248;T           > A0 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254F81E7A70, 16 bytes long.
 Data: < &#245; &#248;T           > 80 F5 1D F8 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000254F81DF580, 40 bytes long.
 Data: <pz &#248;T   0&#159;&#229;&#249;T   > 70 7A 1E F8 54 02 00 00 30 9F E5 F9 54 02 00 00 
{265} normal block at 0x00000254F81E77A0, 16 bytes long.
 Data: <   &#248;T           > 80 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254F81E7110, 16 bytes long.
 Data: <X  &#248;T           > 58 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000254F81E1590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000254F81E7A20, 16 bytes long.
 Data: <0  &#248;T           > 30 80 1E F8 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254F81E8030, 992 bytes long.
 Data: < z &#248;T      &#248;T   > 20 7A 1E F8 54 02 00 00 90 15 1E F8 54 02 00 00 
{97} normal block at 0x00000254F81E0F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000254F81DDC60, 16 bytes long.
 Data: <`&#246; &#248;T           > 60 F6 1D F8 54 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000254F81DF660, 40 bytes long.
 Data: <`&#220; &#248;T      &#248;T   > 60 DC 1D F8 54 02 00 00 90 0F 1E F8 54 02 00 00 
{74} normal block at 0x00000254F81DDB70, 16 bytes long.
 Data: < &#234;`C&#247;           > 80 EA 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000254F81DDAD0, 16 bytes long.
 Data: <@&#233;`C&#247;           > 40 E9 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000254F81DD210, 16 bytes long.
 Data: <&#248;W]C&#247;           > F8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000254F81DD0D0, 16 bytes long.
 Data: <&#216;W]C&#247;           > D8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000254F81DD1C0, 16 bytes long.
 Data: <P ]C&#247;           > 50 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000254F81DD8A0, 16 bytes long.
 Data: <0 ]C&#247;           > 30 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000254F81DDA80, 16 bytes long.
 Data: <&#224; ]C&#247;           > E0 02 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254F81DD620, 16 bytes long.
 Data: <  ]C&#247;           > 10 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254F81DDC10, 16 bytes long.
 Data: <p ]C&#247;           > 70 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254F81DD9E0, 16 bytes long.
 Data: < &#192;[C&#247;           > 18 C0 5B 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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