Task 38608606

Name MCL1_A22_A04_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND0295_1
Workunit 31556263
Created 14 Apr 2026, 17:14:22 UTC
Sent 14 Apr 2026, 17:14:46 UTC
Report deadline 19 Apr 2026, 17:14:46 UTC
Received 15 Apr 2026, 11:44:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 3 hours 21 min 28 sec
CPU time 3 hours 21 min 28 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 490.92 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:51:23 (4868): wrapper (7.9.26016): starting
09:51:23 (4868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
09:51:24 (4868): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:51:24 (4868): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:34:41 (4868): C:/Windows/system32/cmd.exe exited; CPU time 12088.468750
13:34:42 (4868): 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: 427930177 bytes.
Dumping objects ->
{3835647} normal block at 0x000002400A334BE0, 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 0x000002400C0153F0, 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 0x000002400C0151B0, 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 0x000002400C016770, 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 0x000002400C016290, 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 0x000002400A334A90, 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 0x000002400A39A1A0, 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 0x000002400A32DD40, 8 bytes long.
 Data: <    @   > 00 00 0E 0C 40 02 00 00 
{3834731} normal block at 0x000002400A3997E0, 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 0x000002400A32D6B0, 8 bytes long.
 Data: <p&#215;1 @   > 70 D7 31 0A 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002400A321420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002400A321E00, 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 0x000002400A335F20, 16 bytes long.
 Data: <xf3 @           > 78 66 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002400A335CA0, 16 bytes long.
 Data: <Pf3 @           > 50 66 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002400A331160, 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 0x000002400A3355C0, 16 bytes long.
 Data: <(f3 @           > 28 66 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002400A335570, 16 bytes long.
 Data: < f3 @           > 00 66 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002400A335840, 16 bytes long.
 Data: <&#216;e3 @           > D8 65 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002400A3354D0, 16 bytes long.
 Data: <&#176;e3 @           > B0 65 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002400A334940, 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 0x000002400A335C00, 16 bytes long.
 Data: <&#200;&#242;1 @           > C8 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002400A330CE0, 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 0x000002400A335430, 16 bytes long.
 Data: <&#160;&#242;1 @           > A0 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002400A335D40, 16 bytes long.
 Data: <x&#242;1 @           > 78 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002400A335480, 16 bytes long.
 Data: <P&#242;1 @           > 50 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002400A335980, 16 bytes long.
 Data: <(&#242;1 @           > 28 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002400A3362E0, 16 bytes long.
 Data: < &#242;1 @           > 00 F2 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002400A336010, 16 bytes long.
 Data: <&#216;&#241;1 @           > D8 F1 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002400A330E60, 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 0x000002400A336100, 16 bytes long.
 Data: <&#176;&#241;1 @           > B0 F1 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002400A31F1B0, 320 bytes long.
 Data: < a3 @   ` 3 @   > 00 61 33 0A 40 02 00 00 60 0E 33 0A 40 02 00 00 
{279} normal block at 0x000002400A336150, 16 bytes long.
 Data: < e3 @           > 90 65 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002400A3356B0, 16 bytes long.
 Data: <he3 @           > 68 65 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002400A330980, 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 0x000002400A3353E0, 16 bytes long.
 Data: <@e3 @           > 40 65 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002400A331100, 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 0x000002400A335610, 16 bytes long.
 Data: < d3 @           > 88 64 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002400A3361F0, 16 bytes long.
 Data: <`d3 @           > 60 64 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002400A3360B0, 16 bytes long.
 Data: <8d3 @           > 38 64 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002400A336290, 16 bytes long.
 Data: < d3 @           > 10 64 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002400A335DE0, 16 bytes long.
 Data: <&#232;c3 @           > E8 63 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002400A335390, 16 bytes long.
 Data: <&#192;c3 @           > C0 63 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002400A335520, 16 bytes long.
 Data: <pK3 @           > 70 4B 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002400A334B70, 40 bytes long.
 Data: < U3 @    J3 @   > 20 55 33 0A 40 02 00 00 90 4A 33 0A 40 02 00 00 
{265} normal block at 0x000002400A335ED0, 16 bytes long.
 Data: <&#160;c3 @           > A0 63 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002400A3361A0, 16 bytes long.
 Data: <xc3 @           > 78 63 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002400A331640, 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 0x000002400A335660, 16 bytes long.
 Data: <Pc3 @           > 50 63 33 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002400A336350, 992 bytes long.
 Data: <`V3 @   @ 3 @   > 60 56 33 0A 40 02 00 00 40 16 33 0A 40 02 00 00 
{97} normal block at 0x000002400A3310A0, 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 0x000002400A32D2A0, 16 bytes long.
 Data: <`&#229;1 @           > 60 E5 31 0A 40 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002400A31E560, 40 bytes long.
 Data: <&#160;&#210;2 @   &#160; 3 @   > A0 D2 32 0A 40 02 00 00 A0 10 33 0A 40 02 00 00 
{74} normal block at 0x000002400A32D660, 16 bytes long.
 Data: < &#234;&#172;A&#247;           > 80 EA AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002400A32DA20, 16 bytes long.
 Data: <@&#233;&#172;A&#247;           > 40 E9 AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002400A32D610, 16 bytes long.
 Data: <&#248;W&#169;A&#247;           > F8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002400A32DCF0, 16 bytes long.
 Data: <&#216;W&#169;A&#247;           > D8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002400A32DCA0, 16 bytes long.
 Data: <P &#169;A&#247;           > 50 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002400A32DAC0, 16 bytes long.
 Data: <0 &#169;A&#247;           > 30 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002400A32DC00, 16 bytes long.
 Data: <&#224; &#169;A&#247;           > E0 02 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002400A32D750, 16 bytes long.
 Data: <  &#169;A&#247;           > 10 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002400A32D930, 16 bytes long.
 Data: <p &#169;A&#247;           > 70 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002400A32D8E0, 16 bytes long.
 Data: < &#192;&#167;A&#247;           > 18 C0 A7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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