Task 38622147

Name p38_A19_A31_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND5776_0
Workunit 31572950
Created 20 Apr 2026, 14:34:11 UTC
Sent 20 Apr 2026, 14:34:17 UTC
Report deadline 25 Apr 2026, 14:34:17 UTC
Received 20 Apr 2026, 19:19:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 4 hours 43 min 45 sec
CPU time 4 hours 15 min 43 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 715.13 MB
Peak swap size 12.97 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:35:17 (18208): wrapper (7.9.26016): starting
07:35:17 (18208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
07:35:18 (18208): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:35:18 (18208): 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
12:18:14 (18208): C:/Windows/system32/cmd.exe exited; CPU time 15343.328125
12:18:14 (18208): 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: 218068761 bytes.
Dumping objects ->
{3835316} normal block at 0x000001A0CFFE5220, 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 0x000001A0CFFE5760, 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 0x000001A0CFFE5680, 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 0x000001A0CFFE5140, 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 0x000001A0CFFE5370, 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 0x000001A0D1D6A790, 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 0x000001A0D1D7E890, 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 0x000001A0CFFDE060, 8 bytes long.
 Data: <  `&#208;&#160;   > 00 00 60 D0 A0 01 00 00 
{3834576} normal block at 0x000001A0D1D7EB50, 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 0x000001A0CFFDE100, 8 bytes long.
 Data: <@&#216;&#252;&#207;&#160;   > 40 D8 FC CF A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A0CFFD1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A0CFFD2080, 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 0x000001A0CFFE5D90, 16 bytes long.
 Data: <&#200;k&#254;&#207;&#160;           > C8 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A0CFFE6650, 16 bytes long.
 Data: <&#160;k&#254;&#207;&#160;           > A0 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A0CFFE1A90, 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 0x000001A0CFFE6830, 16 bytes long.
 Data: <xk&#254;&#207;&#160;           > 78 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A0CFFE5E80, 16 bytes long.
 Data: <Pk&#254;&#207;&#160;           > 50 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A0CFFE5F70, 16 bytes long.
 Data: <(k&#254;&#207;&#160;           > 28 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A0CFFE6740, 16 bytes long.
 Data: < k&#254;&#207;&#160;           > 00 6B FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A0CFFE5300, 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 0x000001A0CFFE5CF0, 16 bytes long.
 Data: < &#243;&#252;&#207;&#160;           > 98 F3 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0CFFE1A30, 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 0x000001A0CFFE5F20, 16 bytes long.
 Data: <p&#243;&#252;&#207;&#160;           > 70 F3 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A0CFFE60B0, 16 bytes long.
 Data: <H&#243;&#252;&#207;&#160;           > 48 F3 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A0CFFE5C50, 16 bytes long.
 Data: < &#243;&#252;&#207;&#160;           > 20 F3 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A0CFFE67E0, 16 bytes long.
 Data: <&#248;&#242;&#252;&#207;&#160;           > F8 F2 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0CFFE5980, 16 bytes long.
 Data: <&#208;&#242;&#252;&#207;&#160;           > D0 F2 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0CFFE6470, 16 bytes long.
 Data: <&#168;&#242;&#252;&#207;&#160;           > A8 F2 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0CFFE1910, 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 0x000001A0CFFE62E0, 16 bytes long.
 Data: < &#242;&#252;&#207;&#160;           > 80 F2 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0CFFCF280, 320 bytes long.
 Data: <&#224;b&#254;&#207;&#160;     &#254;&#207;&#160;   > E0 62 FE CF A0 01 00 00 10 19 FE CF A0 01 00 00 
{275} normal block at 0x000001A0CFFE66A0, 16 bytes long.
 Data: <&#224;j&#254;&#207;&#160;           > E0 6A FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A0CFFE5BB0, 16 bytes long.
 Data: <&#184;j&#254;&#207;&#160;           > B8 6A FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A0CFFE1AF0, 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 0x000001A0CFFE5930, 16 bytes long.
 Data: < j&#254;&#207;&#160;           > 90 6A FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A0CFFE19D0, 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 0x000001A0CFFE61A0, 16 bytes long.
 Data: <&#216;i&#254;&#207;&#160;           > D8 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A0CFFE5ED0, 16 bytes long.
 Data: <&#176;i&#254;&#207;&#160;           > B0 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A0CFFE6420, 16 bytes long.
 Data: < i&#254;&#207;&#160;           > 88 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A0CFFE5E30, 16 bytes long.
 Data: <`i&#254;&#207;&#160;           > 60 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A0CFFE5CA0, 16 bytes long.
 Data: <8i&#254;&#207;&#160;           > 38 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A0CFFE61F0, 16 bytes long.
 Data: < i&#254;&#207;&#160;           > 10 69 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0CFFE6060, 16 bytes long.
 Data: <&#208;P&#254;&#207;&#160;           > D0 50 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A0CFFE50D0, 40 bytes long.
 Data: <``&#254;&#207;&#160;    &#167;&#214;&#209;&#160;   > 60 60 FE CF A0 01 00 00 90 A7 D6 D1 A0 01 00 00 
{261} normal block at 0x000001A0CFFE6240, 16 bytes long.
 Data: <&#240;h&#254;&#207;&#160;           > F0 68 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A0CFFE6290, 16 bytes long.
 Data: <&#200;h&#254;&#207;&#160;           > C8 68 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0CFFE1610, 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 0x000001A0CFFE6600, 16 bytes long.
 Data: <&#160;h&#254;&#207;&#160;           > A0 68 FE CF A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A0CFFE68A0, 992 bytes long.
 Data: < f&#254;&#207;&#160;     &#254;&#207;&#160;   > 00 66 FE CF A0 01 00 00 10 16 FE CF A0 01 00 00 
{93} normal block at 0x000001A0CFFE0DD0, 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 0x000001A0CFFDDB10, 16 bytes long.
 Data: <0&#230;&#252;&#207;&#160;           > 30 E6 FC CF A0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A0CFFCE630, 40 bytes long.
 Data: < &#219;&#253;&#207;&#160;   &#208; &#254;&#207;&#160;   > 10 DB FD CF A0 01 00 00 D0 0D FE CF A0 01 00 00 
{70} normal block at 0x000001A0CFFDD5C0, 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 0x000001A0CFFDDBB0, 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 0x000001A0CFFDD7A0, 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 0x000001A0CFFDD390, 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 0x000001A0CFFDD700, 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 0x000001A0CFFDD660, 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 0x000001A0CFFDDDE0, 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 0x000001A0CFFDDC50, 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 0x000001A0CFFDDAC0, 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 0x000001A0CFFDD610, 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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