Task 38636823

Name p38_3_A27_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND3418_0
Workunit 31584987
Created 29 Apr 2026, 10:45:13 UTC
Sent 29 Apr 2026, 10:45:18 UTC
Report deadline 4 May 2026, 10:45:18 UTC
Received 30 Apr 2026, 6:37:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 4 hours 57 min 44 sec
CPU time 4 hours 57 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.16 MB
Peak swap size 13.01 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:10:47 (50864): wrapper (7.9.26016): starting
03:10:47 (50864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
03:10:48 (50864): Library/usr/bin/tar.exe exited; CPU time 0.046875
03:10:48 (50864): 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\004\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:\Boinc\004\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
08:36:31 (50864): C:/Windows/system32/cmd.exe exited; CPU time 17864.875000
08:36:31 (50864): 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: 667774143 bytes.
Dumping objects ->
{3835645} normal block at 0x0000028E0F4E4B60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000028E112E6DF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000028E112E6E50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000028E112E6D90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000028E112E6D30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000028E0F4E4A80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x0000028E0F54A3A0, 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) : {3835556} normal block at 0x0000028E0F4DD210, 8 bytes long.
 Data: <    &#142;   > 00 00 17 11 8E 02 00 00 
{3834731} normal block at 0x0000028E0F54A540, 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 0x0000028E0F4DD120, 8 bytes long.
 Data: <0#2 &#142;   > 30 23 32 11 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028E0F4D13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028E0F4D1AE0, 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 0x0000028E0F4E6110, 16 bytes long.
 Data: <&#216;fN &#142;           > D8 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028E0F4E62F0, 16 bytes long.
 Data: <&#176;fN &#142;           > B0 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028E0F4E1460, 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 0x0000028E0F4E56C0, 16 bytes long.
 Data: < fN &#142;           > 88 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028E0F4E5AD0, 16 bytes long.
 Data: <`fN &#142;           > 60 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028E0F4E5A30, 16 bytes long.
 Data: <8fN &#142;           > 38 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028E0F4E60C0, 16 bytes long.
 Data: < fN &#142;           > 10 66 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028E0F4E4930, 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 0x0000028E0F4E6070, 16 bytes long.
 Data: <x&#242;L &#142;           > 78 F2 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028E0F4E1580, 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 0x0000028E0F4E62A0, 16 bytes long.
 Data: <P&#242;L &#142;           > 50 F2 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028E0F4E59E0, 16 bytes long.
 Data: <(&#242;L &#142;           > 28 F2 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028E0F4E6020, 16 bytes long.
 Data: < &#242;L &#142;           > 00 F2 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028E0F4E5D00, 16 bytes long.
 Data: <&#216;&#241;L &#142;           > D8 F1 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028E0F4E57B0, 16 bytes long.
 Data: <&#176;&#241;L &#142;           > B0 F1 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028E0F4E5C60, 16 bytes long.
 Data: < &#241;L &#142;           > 88 F1 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028E0F4E0F20, 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 0x0000028E0F4E5F30, 16 bytes long.
 Data: <`&#241;L &#142;           > 60 F1 4C 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028E0F4CF160, 320 bytes long.
 Data: <0_N &#142;     N &#142;   > 30 5F 4E 0F 8E 02 00 00 20 0F 4E 0F 8E 02 00 00 
{279} normal block at 0x0000028E0F4E5670, 16 bytes long.
 Data: <&#240;eN &#142;           > F0 65 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028E0F4E58A0, 16 bytes long.
 Data: <&#200;eN &#142;           > C8 65 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028E0F4E1160, 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 0x0000028E0F4E5FD0, 16 bytes long.
 Data: <&#160;eN &#142;           > A0 65 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028E0F4E1700, 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 0x0000028E0F4E5800, 16 bytes long.
 Data: <&#232;dN &#142;           > E8 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028E0F4E54E0, 16 bytes long.
 Data: <&#192;dN &#142;           > C0 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028E0F4E58F0, 16 bytes long.
 Data: < dN &#142;           > 98 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028E0F4E61B0, 16 bytes long.
 Data: <pdN &#142;           > 70 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028E0F4E5620, 16 bytes long.
 Data: <HdN &#142;           > 48 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028E0F4E6250, 16 bytes long.
 Data: < dN &#142;           > 20 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028E0F4E5BC0, 16 bytes long.
 Data: <&#224;GN &#142;           > E0 47 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028E0F4E47E0, 40 bytes long.
 Data: <&#192;[N &#142;    JN &#142;   > C0 5B 4E 0F 8E 02 00 00 80 4A 4E 0F 8E 02 00 00 
{265} normal block at 0x0000028E0F4E5B70, 16 bytes long.
 Data: < dN &#142;           > 00 64 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028E0F4E5E90, 16 bytes long.
 Data: <&#216;cN &#142;           > D8 63 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028E0F4E0B00, 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 0x0000028E0F4E55D0, 16 bytes long.
 Data: <&#176;cN &#142;           > B0 63 4E 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028E0F4E63B0, 992 bytes long.
 Data: <&#208;UN &#142;     N &#142;   > D0 55 4E 0F 8E 02 00 00 00 0B 4E 0F 8E 02 00 00 
{97} normal block at 0x0000028E0F4E11C0, 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 0x0000028E0F4DD940, 16 bytes long.
 Data: <&#176; M &#142;           > B0 03 4D 0F 8E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028E0F4D03B0, 40 bytes long.
 Data: <@&#217;M &#142;   &#192; N &#142;   > 40 D9 4D 0F 8E 02 00 00 C0 11 4E 0F 8E 02 00 00 
{74} normal block at 0x0000028E0F4DDA80, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028E0F4DCF90, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028E0F4DDD00, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028E0F4DD530, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028E0F4DCF40, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028E0F4DDC10, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028E0F4DD440, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028E0F4DD800, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028E0F4DD3F0, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028E0F4DD4E0, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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