Task 38636848

Name p38_3_A04_A15_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND8924_0
Workunit 31585006
Created 29 Apr 2026, 11:10:35 UTC
Sent 29 Apr 2026, 11:10:53 UTC
Report deadline 4 May 2026, 11:10:53 UTC
Received 1 May 2026, 7:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 9 hours 1 min 41 sec
CPU time 6 hours 40 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.46 MB
Peak swap size 11.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:51:36 (32108): wrapper (7.9.26016): starting
22:51:36 (32108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
22:51:41 (32108): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:51:41 (32108): 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
09:22:07 (32108): C:/Windows/system32/cmd.exe exited; CPU time 24059.203125
09:22:07 (32108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 774548957 bytes.
Dumping objects ->
{3835217} normal block at 0x0000018088300F40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x0000018088446DC0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x00000180884468E0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835184} normal block at 0x0000018088445B00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x0000018088446D60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x0000018088300D80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x0000018086861080, 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) : {3835127} normal block at 0x0000018086808E80, 8 bytes long.
 Data: <  ~&#134;    > 00 00 7E 86 80 01 00 00 
{3834530} normal block at 0x00000180868602B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000018086809880, 8 bytes long.
 Data: < &#130;D     > 20 82 44 88 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018086814B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000180867FD560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000018086815DA0, 16 bytes long.
 Data: <Xn &#134;            > 58 6E 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018086816A70, 16 bytes long.
 Data: <0n &#134;            > 30 6E 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001808680F6F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000180868169D0, 16 bytes long.
 Data: < n &#134;            > 08 6E 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000180868168E0, 16 bytes long.
 Data: <&#224;m &#134;            > E0 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018086816390, 16 bytes long.
 Data: <&#184;m &#134;            > B8 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018086816890, 16 bytes long.
 Data: < m &#134;            > 90 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001808680E090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000018086815C60, 16 bytes long.
 Data: <X  &#134;            > 58 17 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001808680F7B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000018086815CB0, 16 bytes long.
 Data: <0  &#134;            > 30 17 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018086816840, 16 bytes long.
 Data: <   &#134;            > 08 17 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018086816250, 16 bytes long.
 Data: <&#224;  &#134;            > E0 16 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018086815FD0, 16 bytes long.
 Data: <&#184;  &#134;            > B8 16 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000180868160C0, 16 bytes long.
 Data: <   &#134;            > 90 16 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018086815F80, 16 bytes long.
 Data: <h  &#134;            > 68 16 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001808680F8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000180868167A0, 16 bytes long.
 Data: <@  &#134;            > 40 16 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018086811640, 320 bytes long.
 Data: <&#160;g &#134;    &#208;&#248; &#134;    > A0 67 81 86 80 01 00 00 D0 F8 80 86 80 01 00 00 
{270} normal block at 0x0000018086816570, 16 bytes long.
 Data: <pm &#134;            > 70 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018086815DF0, 16 bytes long.
 Data: <Hm &#134;            > 48 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001808680F510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000180868163E0, 16 bytes long.
 Data: < m &#134;            > 20 6D 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001808680FE70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000018086815C10, 16 bytes long.
 Data: <hl &#134;            > 68 6C 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018086815BC0, 16 bytes long.
 Data: <@l &#134;            > 40 6C 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000180868164D0, 16 bytes long.
 Data: < l &#134;            > 18 6C 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018086816A20, 16 bytes long.
 Data: <&#240;k &#134;            > F0 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000180868167F0, 16 bytes long.
 Data: <&#200;k &#134;            > C8 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018086815D00, 16 bytes long.
 Data: <&#160;k &#134;            > A0 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018086816700, 16 bytes long.
 Data: <&#224;&#225; &#134;            > E0 E1 80 86 80 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001808680E1E0, 40 bytes long.
 Data: < g &#134;      0     > 00 67 81 86 80 01 00 00 80 0D 30 88 80 01 00 00 
{256} normal block at 0x0000018086816930, 16 bytes long.
 Data: < k &#134;            > 80 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000180868166B0, 16 bytes long.
 Data: <Xk &#134;            > 58 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001808680F750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000018086815D50, 16 bytes long.
 Data: <0k &#134;            > 30 6B 81 86 80 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018086816B30, 992 bytes long.
 Data: <P] &#134;    P&#247; &#134;    > 50 5D 81 86 80 01 00 00 50 F7 80 86 80 01 00 00 
{88} normal block at 0x000001808680FC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000018086809650, 16 bytes long.
 Data: <`&#222; &#134;            > 60 DE 80 86 80 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001808680DE60, 40 bytes long.
 Data: <P&#150; &#134;     &#252; &#134;    > 50 96 80 86 80 01 00 00 90 FC 80 86 80 01 00 00 
{65} normal block at 0x00000180868091A0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018086809560, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018086809B50, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018086809150, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018086809C40, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018086809BF0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018086809380, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018086808DE0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018086808D90, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018086809100, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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