Task 38611679

Name MCL1_A22_A24_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND9725_0
Workunit 31564378
Created 15 Apr 2026, 22:13:04 UTC
Sent 15 Apr 2026, 22:13:16 UTC
Report deadline 20 Apr 2026, 22:13:16 UTC
Received 16 Apr 2026, 15:53:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 2 hours 50 min 10 sec
CPU time 2 hours 48 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.10 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:21:32 (9908): wrapper (7.9.26016): starting
14:21:32 (9908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
14:21:34 (9908): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:21:34 (9908): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
17:52:19 (9908): C:/Windows/system32/cmd.exe exited; CPU time 10136.390625
17:52:19 (9908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 427445371 bytes.
Dumping objects ->
{3835647} normal block at 0x000001A30F9C4940, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x000001A3116E6BF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x000001A3116E68F0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x000001A3116E6F50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x000001A3116E6EF0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x000001A30F9C4B70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x000001A30FA2A1A0, 140 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) : {3835558} normal block at 0x000001A30F9BD0C0, 8 bytes long.
 Data: <  &#146; &#163;   > 00 00 92 0F A3 01 00 00 
{3834731} normal block at 0x000001A30FA29710, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001A30F9BCEE0, 8 bytes long.
 Data: <p&#215;&#154; &#163;   > 70 D7 9A 0F A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A30F9B11A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A30F9B1B30, 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 0x000001A30F9C5FC0, 16 bytes long.
 Data: <xf&#156; &#163;           > 78 66 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A30F9C5ED0, 16 bytes long.
 Data: <Pf&#156; &#163;           > 50 66 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A30F9C0CE0, 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 0x000001A30F9C5D40, 16 bytes long.
 Data: <(f&#156; &#163;           > 28 66 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A30F9C5890, 16 bytes long.
 Data: < f&#156; &#163;           > 00 66 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A30F9C5700, 16 bytes long.
 Data: <&#216;e&#156; &#163;           > D8 65 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A30F9C5430, 16 bytes long.
 Data: <&#176;e&#156; &#163;           > B0 65 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A30F9C4A90, 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 0x000001A30F9C5CF0, 16 bytes long.
 Data: <&#200;&#242;&#154; &#163;           > C8 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A30F9C0B60, 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 0x000001A30F9C5B10, 16 bytes long.
 Data: <&#160;&#242;&#154; &#163;           > A0 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A30F9C60B0, 16 bytes long.
 Data: <x&#242;&#154; &#163;           > 78 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A30F9C6060, 16 bytes long.
 Data: <P&#242;&#154; &#163;           > 50 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A30F9C5840, 16 bytes long.
 Data: <(&#242;&#154; &#163;           > 28 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A30F9C5E80, 16 bytes long.
 Data: < &#242;&#154; &#163;           > 00 F2 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A30F9C61F0, 16 bytes long.
 Data: <&#216;&#241;&#154; &#163;           > D8 F1 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A30F9C0DA0, 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 0x000001A30F9C5CA0, 16 bytes long.
 Data: <&#176;&#241;&#154; &#163;           > B0 F1 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A30F9AF1B0, 320 bytes long.
 Data: <&#160;\&#156; &#163;   &#160; &#156; &#163;   > A0 5C 9C 0F A3 01 00 00 A0 0D 9C 0F A3 01 00 00 
{279} normal block at 0x000001A30F9C6010, 16 bytes long.
 Data: < e&#156; &#163;           > 90 65 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A30F9C5480, 16 bytes long.
 Data: <he&#156; &#163;           > 68 65 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A30F9C08C0, 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 0x000001A30F9C5E30, 16 bytes long.
 Data: <@e&#156; &#163;           > 40 65 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A30F9C0C80, 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 0x000001A30F9C5B60, 16 bytes long.
 Data: < d&#156; &#163;           > 88 64 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A30F9C5AC0, 16 bytes long.
 Data: <`d&#156; &#163;           > 60 64 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A30F9C5DE0, 16 bytes long.
 Data: <8d&#156; &#163;           > 38 64 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A30F9C5F20, 16 bytes long.
 Data: < d&#156; &#163;           > 10 64 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A30F9C5D90, 16 bytes long.
 Data: <&#232;c&#156; &#163;           > E8 63 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A30F9C5F70, 16 bytes long.
 Data: <&#192;c&#156; &#163;           > C0 63 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A30F9C5980, 16 bytes long.
 Data: < J&#156; &#163;           > 20 4A 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A30F9C4A20, 40 bytes long.
 Data: < Y&#156; &#163;   pK&#156; &#163;   > 80 59 9C 0F A3 01 00 00 70 4B 9C 0F A3 01 00 00 
{265} normal block at 0x000001A30F9C57F0, 16 bytes long.
 Data: <&#160;c&#156; &#163;           > A0 63 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A30F9C5A70, 16 bytes long.
 Data: <xc&#156; &#163;           > 78 63 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A30F9C0EC0, 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 0x000001A30F9C57A0, 16 bytes long.
 Data: <Pc&#156; &#163;           > 50 63 9C 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A30F9C6350, 992 bytes long.
 Data: <&#160;W&#156; &#163;   &#192; &#156; &#163;   > A0 57 9C 0F A3 01 00 00 C0 0E 9C 0F A3 01 00 00 
{97} normal block at 0x000001A30F9C1760, 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 0x000001A30F9BCFD0, 16 bytes long.
 Data: <`&#229;&#154; &#163;           > 60 E5 9A 0F A3 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A30F9AE560, 40 bytes long.
 Data: <&#208;&#207;&#155; &#163;   ` &#156; &#163;   > D0 CF 9B 0F A3 01 00 00 60 17 9C 0F A3 01 00 00 
{74} normal block at 0x000001A30F9BD930, 16 bytes long.
 Data: < &#234;&#222;=&#247;           > 80 EA DE 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A30F9BDE30, 16 bytes long.
 Data: <@&#233;&#222;=&#247;           > 40 E9 DE 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A30F9BDCA0, 16 bytes long.
 Data: <&#248;W&#219;=&#247;           > F8 57 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A30F9BDCF0, 16 bytes long.
 Data: <&#216;W&#219;=&#247;           > D8 57 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A30F9BCF80, 16 bytes long.
 Data: <P &#219;=&#247;           > 50 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A30F9BDD40, 16 bytes long.
 Data: <0 &#219;=&#247;           > 30 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A30F9BD390, 16 bytes long.
 Data: <&#224; &#219;=&#247;           > E0 02 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A30F9BDB10, 16 bytes long.
 Data: <  &#219;=&#247;           > 10 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A30F9BD660, 16 bytes long.
 Data: <p &#219;=&#247;           > 70 04 DB 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A30F9BD840, 16 bytes long.
 Data: < &#192;&#217;=&#247;           > 18 C0 D9 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra