Task 38622909

Name p38_2_A27_A25_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND4175_0
Workunit 31573598
Created 21 Apr 2026, 1:32:51 UTC
Sent 21 Apr 2026, 1:33:01 UTC
Report deadline 26 Apr 2026, 1:33:01 UTC
Received 21 Apr 2026, 7:51:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 16 min 56 sec
CPU time 5 hours 48 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.33 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:33:59 (9532): wrapper (7.9.26016): starting
18:33:59 (9532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
18:34:00 (9532): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:34:00 (9532): 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\BOINC\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\BOINC\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
00:50:06 (9532): C:/Windows/system32/cmd.exe exited; CPU time 20928.296875
00:50:06 (9532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 300030881 bytes.
Dumping objects ->
{3835316} normal block at 0x0000016A3D715450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000016A3D715370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000016A3D715300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000016A3D715220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000016A3D7150D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000016A3F3D8870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000016A3F3EEA90, 102 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) : {3835227} normal block at 0x0000016A3D70DBE0, 8 bytes long.
 Data: <  h=j   > 00 00 68 3D 6A 01 00 00 
{3834576} normal block at 0x0000016A3F3EE1A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000016A3D70DA50, 8 bytes long.
 Data: <@&#216;o=j   > 40 D8 6F 3D 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016A3D701FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016A3D6FEBA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000016A3D715CA0, 16 bytes long.
 Data: <&#200;kq=j           > C8 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A3D716240, 16 bytes long.
 Data: <&#160;kq=j           > A0 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016A3D710DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000016A3D715E30, 16 bytes long.
 Data: <xkq=j           > 78 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A3D716740, 16 bytes long.
 Data: <Pkq=j           > 50 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A3D7166F0, 16 bytes long.
 Data: <(kq=j           > 28 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A3D7161A0, 16 bytes long.
 Data: < kq=j           > 00 6B 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016A3D7154C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000016A3D715DE0, 16 bytes long.
 Data: <  p=j           > 98 02 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016A3D711100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000016A3D716010, 16 bytes long.
 Data: <p p=j           > 70 02 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A3D715AC0, 16 bytes long.
 Data: <H p=j           > 48 02 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A3D7159D0, 16 bytes long.
 Data: <  p=j           > 20 02 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A3D715FC0, 16 bytes long.
 Data: <&#248; p=j           > F8 01 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A3D7166A0, 16 bytes long.
 Data: <&#208; p=j           > D0 01 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A3D715C50, 16 bytes long.
 Data: <&#168; p=j           > A8 01 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016A3D710E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000016A3D715C00, 16 bytes long.
 Data: <  p=j           > 80 01 70 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A3D700180, 320 bytes long.
 Data: < \q=j   ` q=j   > 00 5C 71 3D 6A 01 00 00 60 0E 71 3D 6A 01 00 00 
{275} normal block at 0x0000016A3D716510, 16 bytes long.
 Data: <&#224;jq=j           > E0 6A 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A3D715930, 16 bytes long.
 Data: <&#184;jq=j           > B8 6A 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016A3D711700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000016A3D715D90, 16 bytes long.
 Data: < jq=j           > 90 6A 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A3D710E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000016A3D7158E0, 16 bytes long.
 Data: <&#216;iq=j           > D8 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A3D716470, 16 bytes long.
 Data: <&#176;iq=j           > B0 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A3D716650, 16 bytes long.
 Data: < iq=j           > 88 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A3D716100, 16 bytes long.
 Data: <`iq=j           > 60 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A3D7164C0, 16 bytes long.
 Data: <8iq=j           > 38 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016A3D715D40, 16 bytes long.
 Data: < iq=j           > 10 69 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A3D716150, 16 bytes long.
 Data: <0Uq=j           > 30 55 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A3D715530, 40 bytes long.
 Data: <Paq=j   p =?j   > 50 61 71 3D 6A 01 00 00 70 88 3D 3F 6A 01 00 00 
{261} normal block at 0x0000016A3D716600, 16 bytes long.
 Data: <&#240;hq=j           > F0 68 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A3D715CF0, 16 bytes long.
 Data: <&#200;hq=j           > C8 68 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016A3D7111C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000016A3D716830, 16 bytes long.
 Data: <&#160;hq=j           > A0 68 71 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016A3D7168A0, 992 bytes long.
 Data: <0hq=j   &#192; q=j   > 30 68 71 3D 6A 01 00 00 C0 11 71 3D 6A 01 00 00 
{93} normal block at 0x0000016A3D710D40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000016A3D70D550, 16 bytes long.
 Data: <&#176;&#199;o=j           > B0 C7 6F 3D 6A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016A3D6FC7B0, 40 bytes long.
 Data: <P&#213;p=j   @ q=j   > 50 D5 70 3D 6A 01 00 00 40 0D 71 3D 6A 01 00 00 
{70} normal block at 0x0000016A3D70D050, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A3D70DAA0, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A3D70D0A0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A3D70D690, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A3D70D0F0, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A3D70DD70, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A3D70D320, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A3D70D2D0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A3D70D7D0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016A3D70DD20, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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