Task 38612344

Name MCL1_A35_A29_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND0025_0
Workunit 31564963
Created 16 Apr 2026, 6:03:42 UTC
Sent 16 Apr 2026, 6:03:47 UTC
Report deadline 21 Apr 2026, 6:03:47 UTC
Received 16 Apr 2026, 17:37:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 4 min 10 sec
CPU time 3 hours 1 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.64 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
07:33:21 (27596): wrapper (7.9.26016): starting
07:33:21 (27596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
07:33:22 (27596): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:33:22 (27596): 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\BOINC2\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\BOINC2\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
10:36:46 (27596): C:/Windows/system32/cmd.exe exited; CPU time 10875.921875
10:36:46 (27596): 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: 173658739 bytes.
Dumping objects ->
{3835650} normal block at 0x00000202C959BFE0, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000202C79C3E10, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000202C79C3FD0, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000202C79C4270, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000202C79C3F60, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x00000202C95E7A50, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000202C79BDFE0, 8 bytes long.
 Data: <  &#148;&#199;    > 00 00 94 C7 02 02 00 00 
{3833961} normal block at 0x00000202C79BDBD0, 8 bytes long.
 Data: < &#206;_&#201;    > 10 CE 5F C9 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000202C79B0910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000202C79B22E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000202C79C4BA0, 16 bytes long.
 Data: <&#184;[&#156;&#199;            > B8 5B 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000202C79C5550, 16 bytes long.
 Data: < [&#156;&#199;            > 90 5B 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202C79C0D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000202C79C5500, 16 bytes long.
 Data: <h[&#156;&#199;            > 68 5B 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202C79C4970, 16 bytes long.
 Data: <@[&#156;&#199;            > 40 5B 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202C79C4A60, 16 bytes long.
 Data: < [&#156;&#199;            > 18 5B 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000202C79C4B50, 16 bytes long.
 Data: <&#240;Z&#156;&#199;            > F0 5A 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202C79C3E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000202C79C49C0, 16 bytes long.
 Data: <  &#155;&#199;            > 18 04 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202C79C0C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000202C79C52D0, 16 bytes long.
 Data: <&#240; &#155;&#199;            > F0 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202C79C4920, 16 bytes long.
 Data: <&#200; &#155;&#199;            > C8 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202C79C48D0, 16 bytes long.
 Data: <&#160; &#155;&#199;            > A0 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202C79C4B00, 16 bytes long.
 Data: <x &#155;&#199;            > 78 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202C79C4A10, 16 bytes long.
 Data: <P &#155;&#199;            > 50 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202C79C53C0, 16 bytes long.
 Data: <( &#155;&#199;            > 28 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202C79C13B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000202C79C5230, 16 bytes long.
 Data: <  &#155;&#199;            > 00 03 9B C7 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202C79B0300, 320 bytes long.
 Data: <0R&#156;&#199;    &#176; &#156;&#199;    > 30 52 9C C7 02 02 00 00 B0 13 9C C7 02 02 00 00 
{276} normal block at 0x00000202C79C5820, 16 bytes long.
 Data: <&#208;Z&#156;&#199;            > D0 5A 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202C79C4DD0, 16 bytes long.
 Data: <&#168;Z&#156;&#199;            > A8 5A 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202C79C1170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000202C79C4EC0, 16 bytes long.
 Data: < Z&#156;&#199;            > 80 5A 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202C79C14D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000202C79C4D30, 16 bytes long.
 Data: <&#200;Y&#156;&#199;            > C8 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202C79C50F0, 16 bytes long.
 Data: <&#160;Y&#156;&#199;            > A0 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202C79C56E0, 16 bytes long.
 Data: <xY&#156;&#199;            > 78 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202C79C4CE0, 16 bytes long.
 Data: <PY&#156;&#199;            > 50 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000202C79C57D0, 16 bytes long.
 Data: <(Y&#156;&#199;            > 28 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202C79C4C90, 16 bytes long.
 Data: < Y&#156;&#199;            > 00 59 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202C79C4D80, 16 bytes long.
 Data: <@@&#156;&#199;            > 40 40 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202C79C4040, 40 bytes long.
 Data: < M&#156;&#199;    Pz^&#201;    > 80 4D 9C C7 02 02 00 00 50 7A 5E C9 02 02 00 00 
{262} normal block at 0x00000202C79C5370, 16 bytes long.
 Data: <&#224;X&#156;&#199;            > E0 58 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202C79C5690, 16 bytes long.
 Data: <&#184;X&#156;&#199;            > B8 58 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202C79C0DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000202C79C5780, 16 bytes long.
 Data: < X&#156;&#199;            > 90 58 9C C7 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202C79C5890, 992 bytes long.
 Data: < W&#156;&#199;    &#176; &#156;&#199;    > 80 57 9C C7 02 02 00 00 B0 0D 9C C7 02 02 00 00 
{94} normal block at 0x00000202C79C19B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000202C79BD5E0, 16 bytes long.
 Data: <&#192;&#234;&#154;&#199;            > C0 EA 9A C7 02 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000202C79AEAC0, 40 bytes long.
 Data: <&#224;&#213;&#155;&#199;    &#176; &#156;&#199;    > E0 D5 9B C7 02 02 00 00 B0 19 9C C7 02 02 00 00 
{71} normal block at 0x00000202C79BDD10, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000202C79BD2C0, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000202C79BDEA0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000202C79BD860, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202C79BD450, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202C79BDB30, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202C79BDB80, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202C79BD540, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202C79BD9F0, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202C79BE080, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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