Task 38622467

Name p38_2_A23_A28_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND4045_2
Workunit 31572825
Created 20 Apr 2026, 18:32:59 UTC
Sent 20 Apr 2026, 18:33:05 UTC
Report deadline 25 Apr 2026, 18:33:05 UTC
Received 21 Apr 2026, 7:07:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 6 hours 40 min 27 sec
CPU time 5 hours 59 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.88 MB
Peak swap size 12.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:17:41 (4308): wrapper (7.9.26016): starting
19:17:41 (4308): 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
19:17:42 (4308): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:42 (4308): 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\1\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\1\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
01:57:31 (4308): C:/Windows/system32/cmd.exe exited; CPU time 21540.453125
01:57:31 (4308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 291928091 bytes.
Dumping objects ->
{3835552} normal block at 0x0000022C31863830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000022C318639F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000022C31863440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000022C318636E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000022C318637C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000022C336340A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000022C3184D570, 235 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) : {3835463} normal block at 0x0000022C3185CE00, 8 bytes long.
 Data: <  ~1,   > 00 00 7E 31 2C 02 00 00 
{3834687} normal block at 0x0000022C3184D6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x0000022C3185CB80, 8 bytes long.
 Data: <&#208;&#234;&#147;1,   > D0 EA 93 31 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000022C318512F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C3184F0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x0000022C31864AD0, 16 bytes long.
 Data: <&#184;W&#134;1,           > B8 57 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C31864DF0, 16 bytes long.
 Data: < W&#134;1,           > 90 57 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C3185FF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x0000022C31864760, 16 bytes long.
 Data: <hW&#134;1,           > 68 57 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C31864260, 16 bytes long.
 Data: <@W&#134;1,           > 40 57 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C31864800, 16 bytes long.
 Data: < W&#134;1,           > 18 57 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C31864A80, 16 bytes long.
 Data: <&#240;V&#134;1,           > F0 56 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C3184BCE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x0000022C31864210, 16 bytes long.
 Data: <&#184;&#249;&#133;1,           > B8 F9 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C3185FEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x0000022C31864CB0, 16 bytes long.
 Data: < &#249;&#133;1,           > 90 F9 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C31864490, 16 bytes long.
 Data: <h&#249;&#133;1,           > 68 F9 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C31864710, 16 bytes long.
 Data: <@&#249;&#133;1,           > 40 F9 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C31864E90, 16 bytes long.
 Data: < &#249;&#133;1,           > 18 F9 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C31864670, 16 bytes long.
 Data: <&#240;&#248;&#133;1,           > F0 F8 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C318641C0, 16 bytes long.
 Data: <&#200;&#248;&#133;1,           > C8 F8 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C31860870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x0000022C318648F0, 16 bytes long.
 Data: <&#160;&#248;&#133;1,           > A0 F8 85 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C3185F8A0, 320 bytes long.
 Data: <&#240;H&#134;1,   p &#134;1,   > F0 48 86 31 2C 02 00 00 70 08 86 31 2C 02 00 00 
{265} normal block at 0x0000022C31864D50, 16 bytes long.
 Data: <&#208;V&#134;1,           > D0 56 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C31865020, 16 bytes long.
 Data: <&#168;V&#134;1,           > A8 56 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C3185FA90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x0000022C31864FD0, 16 bytes long.
 Data: < V&#134;1,           > 80 56 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C31860270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x0000022C31864C60, 16 bytes long.
 Data: <&#200;U&#134;1,           > C8 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C31864620, 16 bytes long.
 Data: <&#160;U&#134;1,           > A0 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C318646C0, 16 bytes long.
 Data: <xU&#134;1,           > 78 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022C31864A30, 16 bytes long.
 Data: <PU&#134;1,           > 50 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C31864F80, 16 bytes long.
 Data: <(U&#134;1,           > 28 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022C31864BC0, 16 bytes long.
 Data: < U&#134;1,           > 00 55 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022C318645D0, 16 bytes long.
 Data: <P&#189;&#132;1,           > 50 BD 84 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022C3184BD50, 40 bytes long.
 Data: <&#208;E&#134;1,   &#160;@c3,   > D0 45 86 31 2C 02 00 00 A0 40 63 33 2C 02 00 00 
{251} normal block at 0x0000022C31864170, 16 bytes long.
 Data: <&#224;T&#134;1,           > E0 54 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022C31864120, 16 bytes long.
 Data: <&#184;T&#134;1,           > B8 54 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000022C318604B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x0000022C31864350, 16 bytes long.
 Data: < T&#134;1,           > 90 54 86 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x0000022C31865490, 992 bytes long.
 Data: <PC&#134;1,   &#176; &#134;1,   > 50 43 86 31 2C 02 00 00 B0 04 86 31 2C 02 00 00 
{83} normal block at 0x0000022C3185FC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x0000022C3185C9A0, 16 bytes long.
 Data: <&#176;&#206;&#132;1,           > B0 CE 84 31 2C 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000022C3184CEB0, 40 bytes long.
 Data: <&#160;&#201;&#133;1,    &#252;&#133;1,   > A0 C9 85 31 2C 02 00 00 10 FC 85 31 2C 02 00 00 
{60} normal block at 0x0000022C3185D5D0, 16 bytes long.
 Data: < &#234;D&#146;&#246;           > 80 EA 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C3185CAE0, 16 bytes long.
 Data: <@&#233;D&#146;&#246;           > 40 E9 44 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C3185C860, 16 bytes long.
 Data: <&#248;WA&#146;&#246;           > F8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022C3185CD10, 16 bytes long.
 Data: <&#216;WA&#146;&#246;           > D8 57 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022C3185CC70, 16 bytes long.
 Data: <P A&#146;&#246;           > 50 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022C3185D0D0, 16 bytes long.
 Data: <0 A&#146;&#246;           > 30 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022C3185D620, 16 bytes long.
 Data: <&#224; A&#146;&#246;           > E0 02 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000022C3185D530, 16 bytes long.
 Data: <  A&#146;&#246;           > 10 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000022C3185CA40, 16 bytes long.
 Data: <p A&#146;&#246;           > 70 04 41 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x0000022C3185D170, 16 bytes long.
 Data: < &#192;?&#146;&#246;           > 18 C0 3F 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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