Task 38612814

Name p38_A23_A28_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND2804_0
Workunit 31565380
Created 16 Apr 2026, 12:13:18 UTC
Sent 16 Apr 2026, 12:13:22 UTC
Report deadline 21 Apr 2026, 12:13:22 UTC
Received 17 Apr 2026, 11:57:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 7 hours 38 min 7 sec
CPU time 7 hours 38 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.66 MB
Peak swap size 18.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
06:33:37 (23284): wrapper (7.9.26016): starting
06:33:37 (23284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
06:33:39 (23284): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:33:39 (23284): 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\2\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\2\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
13:56:48 (23284): C:/Windows/system32/cmd.exe exited; CPU time 27487.078125
13:56:48 (23284): 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: 809969909 bytes.
Dumping objects ->
{3835279} normal block at 0x00000187ED387750, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x00000187EF134AF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x00000187EF133710, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x00000187EF133770, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x00000187EF133470, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x00000187ED387360, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x00000187ED3AE3F0, 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) : {3835190} normal block at 0x00000187ED357660, 8 bytes long.
 Data: <  *&#237;&#135;   > 00 00 2A ED 87 01 00 00 
{3834554} normal block at 0x00000187ED3ADFE0, 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 0x00000187ED3580B0, 8 bytes long.
 Data: <p  &#239;&#135;   > 70 0E 14 EF 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000187ED35D500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000187ED34B090, 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 0x00000187ED363640, 16 bytes long.
 Data: <&#168;F6&#237;&#135;           > A8 46 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000187ED363500, 16 bytes long.
 Data: < F6&#237;&#135;           > 80 46 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000187ED35E0E0, 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 0x00000187ED363460, 16 bytes long.
 Data: <XF6&#237;&#135;           > 58 46 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000187ED363B90, 16 bytes long.
 Data: <0F6&#237;&#135;           > 30 46 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000187ED363960, 16 bytes long.
 Data: < F6&#237;&#135;           > 08 46 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000187ED363B40, 16 bytes long.
 Data: <&#224;E6&#237;&#135;           > E0 45 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000187ED35C7A0, 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 0x00000187ED3633C0, 16 bytes long.
 Data: <(&#204;4&#237;&#135;           > 28 CC 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000187ED35E020, 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 0x00000187ED364310, 16 bytes long.
 Data: < &#204;4&#237;&#135;           > 00 CC 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000187ED363D70, 16 bytes long.
 Data: <&#216;&#203;4&#237;&#135;           > D8 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000187ED363D20, 16 bytes long.
 Data: <&#176;&#203;4&#237;&#135;           > B0 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000187ED3642C0, 16 bytes long.
 Data: < &#203;4&#237;&#135;           > 88 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000187ED364180, 16 bytes long.
 Data: <`&#203;4&#237;&#135;           > 60 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000187ED364130, 16 bytes long.
 Data: <8&#203;4&#237;&#135;           > 38 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000187ED35DDE0, 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 0x00000187ED364090, 16 bytes long.
 Data: < &#203;4&#237;&#135;           > 10 CB 34 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000187ED34CB10, 320 bytes long.
 Data: < @6&#237;&#135;   &#224;&#221;5&#237;&#135;   > 90 40 36 ED 87 01 00 00 E0 DD 35 ED 87 01 00 00 
{270} normal block at 0x00000187ED363820, 16 bytes long.
 Data: <&#192;E6&#237;&#135;           > C0 45 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000187ED364040, 16 bytes long.
 Data: < E6&#237;&#135;           > 98 45 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000187ED35DF60, 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 0x00000187ED364220, 16 bytes long.
 Data: <pE6&#237;&#135;           > 70 45 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000187ED35DFC0, 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 0x00000187ED363BE0, 16 bytes long.
 Data: <&#184;D6&#237;&#135;           > B8 44 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000187ED363A00, 16 bytes long.
 Data: < D6&#237;&#135;           > 90 44 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000187ED363C30, 16 bytes long.
 Data: <hD6&#237;&#135;           > 68 44 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000187ED363EB0, 16 bytes long.
 Data: <@D6&#237;&#135;           > 40 44 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000187ED3640E0, 16 bytes long.
 Data: < D6&#237;&#135;           > 18 44 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000187ED3637D0, 16 bytes long.
 Data: <&#240;C6&#237;&#135;           > F0 43 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000187ED363CD0, 16 bytes long.
 Data: < &#197;5&#237;&#135;           > 00 C5 35 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000187ED35C500, 40 bytes long.
 Data: <&#208;<6&#237;&#135;   `s8&#237;&#135;   > D0 3C 36 ED 87 01 00 00 60 73 38 ED 87 01 00 00 
{256} normal block at 0x00000187ED363FF0, 16 bytes long.
 Data: <&#208;C6&#237;&#135;           > D0 43 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000187ED363AF0, 16 bytes long.
 Data: <&#168;C6&#237;&#135;           > A8 43 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000187ED35D840, 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 0x00000187ED363FA0, 16 bytes long.
 Data: < C6&#237;&#135;           > 80 43 36 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000187ED364380, 992 bytes long.
 Data: <&#160;?6&#237;&#135;   @&#216;5&#237;&#135;   > A0 3F 36 ED 87 01 00 00 40 D8 35 ED 87 01 00 00 
{88} normal block at 0x00000187ED35E320, 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 0x00000187ED357D90, 16 bytes long.
 Data: <&#208;&#194;5&#237;&#135;           > D0 C2 35 ED 87 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000187ED35C2D0, 40 bytes long.
 Data: < }5&#237;&#135;    &#227;5&#237;&#135;   > 90 7D 35 ED 87 01 00 00 20 E3 35 ED 87 01 00 00 
{65} normal block at 0x00000187ED358330, 16 bytes long.
 Data: < &#234;&#194;&#166;&#246;           > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000187ED357C50, 16 bytes long.
 Data: <@&#233;&#194;&#166;&#246;           > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000187ED3575C0, 16 bytes long.
 Data: <&#248;W&#191;&#166;&#246;           > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000187ED3576B0, 16 bytes long.
 Data: <&#216;W&#191;&#166;&#246;           > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000187ED358380, 16 bytes long.
 Data: <P &#191;&#166;&#246;           > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000187ED357750, 16 bytes long.
 Data: <0 &#191;&#166;&#246;           > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000187ED358240, 16 bytes long.
 Data: <&#224; &#191;&#166;&#246;           > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000187ED358290, 16 bytes long.
 Data: <  &#191;&#166;&#246;           > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000187ED357FC0, 16 bytes long.
 Data: <p &#191;&#166;&#246;           > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000187ED358060, 16 bytes long.
 Data: < &#192;&#189;&#166;&#246;           > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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