Task 38609850

Name PTP1B_A04_A17_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND2641_1
Workunit 31556943
Created 15 Apr 2026, 3:31:47 UTC
Sent 15 Apr 2026, 3:32:07 UTC
Report deadline 20 Apr 2026, 3:32:07 UTC
Received 16 Apr 2026, 2:59:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535175
Run time 12 hours 22 min 37 sec
CPU time 11 hours 20 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,344.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.80 MB
Peak swap size 6.65 GB
Peak disk usage 4.40 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:21:37 (12220): wrapper (7.9.26016): starting
01:21:37 (12220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A17_0.pdb
QB_A04_A17_0.xml
QB_A04_A17.inpcrd
QB_A04_A17_input.yaml
QB_A04_A17.pdb
QB_A04_A17.prmtop
QB_A04_A17_sys.xml
run.bat
run.sh
01:21:39 (12220): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:21:39 (12220): 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\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:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835309} normal block at 0x00000272E00B6630, 8 bytes long.
 Data: <    r   > 00 00 A5 E1 72 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000272E1CF9710, 1080 bytes long.
 Data: < %      (       > B4 25 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000272E00BFF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:06:45 (17296): wrapper (7.9.26016): starting
19:06:45 (17296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:56:49 (17296): C:/Windows/system32/cmd.exe exited; CPU time 6118.234375
20:56:49 (17296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 50445326 bytes.
Dumping objects ->
{3850080} normal block at 0x00000215ACBC7070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850069} normal block at 0x00000215ACBC6F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850058} normal block at 0x00000215ACBC6970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850047} normal block at 0x00000215ACBC7000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850036} normal block at 0x00000215ACBC6350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850005} normal block at 0x00000215ACBFB3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849992} normal block at 0x00000215AB1264B0, 8 bytes long.
 Data: <   &#171;    > 00 00 0F AB 15 02 00 00 
{3848628} normal block at 0x00000215AB126460, 8 bytes long.
 Data: <&#224;&&#209;&#172;    > E0 26 D1 AC 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000215AB130100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215AB11AE60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000215AB131730, 16 bytes long.
 Data: <H7 &#171;            > 48 37 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215AB1311E0, 16 bytes long.
 Data: < 7 &#171;            > 20 37 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000215AB12D360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000215AB1319B0, 16 bytes long.
 Data: <&#248;6 &#171;            > F8 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215AB131460, 16 bytes long.
 Data: <&#208;6 &#171;            > D0 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215AB1316E0, 16 bytes long.
 Data: <&#168;6 &#171;            > A8 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215AB131410, 16 bytes long.
 Data: < 6 &#171;            > 80 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215AB12B770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000215AB131190, 16 bytes long.
 Data: < &#197; &#171;            > 18 C5 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215AB12CC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000215AB131140, 16 bytes long.
 Data: <&#240;&#196; &#171;            > F0 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000215AB1313C0, 16 bytes long.
 Data: <&#200;&#196; &#171;            > C8 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215AB1310A0, 16 bytes long.
 Data: <&#160;&#196; &#171;            > A0 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215AB1318C0, 16 bytes long.
 Data: <x&#196; &#171;            > 78 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215AB131050, 16 bytes long.
 Data: <P&#196; &#171;            > 50 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215AB1315A0, 16 bytes long.
 Data: <(&#196; &#171;            > 28 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215AB12D4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000215AB131F50, 16 bytes long.
 Data: < &#196; &#171;            > 00 C4 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215AB12C400, 320 bytes long.
 Data: <P  &#171;    &#224;&#212; &#171;    > 50 1F 13 AB 15 02 00 00 E0 D4 12 AB 15 02 00 00 
{268} normal block at 0x00000215AB131820, 16 bytes long.
 Data: <`6 &#171;            > 60 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215AB131370, 16 bytes long.
 Data: <86 &#171;            > 38 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215AB12D300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000215AB131640, 16 bytes long.
 Data: < 6 &#171;            > 10 36 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215AB12D240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000215AB131500, 16 bytes long.
 Data: <X5 &#171;            > 58 35 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000215AB131F00, 16 bytes long.
 Data: <05 &#171;            > 30 35 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000215AB131EB0, 16 bytes long.
 Data: < 5 &#171;            > 08 35 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215AB131E60, 16 bytes long.
 Data: <&#224;4 &#171;            > E0 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000215AB131B90, 16 bytes long.
 Data: <&#184;4 &#171;            > B8 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000215AB1312D0, 16 bytes long.
 Data: < 4 &#171;            > 90 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000215AB131DC0, 16 bytes long.
 Data: <@&#181; &#171;            > 40 B5 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000215AB12B540, 40 bytes long.
 Data: <&#192;  &#171;    &#192;&#179;&#191;&#172;    > C0 1D 13 AB 15 02 00 00 C0 B3 BF AC 15 02 00 00 
{254} normal block at 0x00000215AB131B40, 16 bytes long.
 Data: <p4 &#171;            > 70 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000215AB131C80, 16 bytes long.
 Data: <H4 &#171;            > 48 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000215AB12D1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000215AB131960, 16 bytes long.
 Data: < 4 &#171;            > 20 34 13 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000215AB133420, 992 bytes long.
 Data: <`  &#171;    &#224;&#209; &#171;    > 60 19 13 AB 15 02 00 00 E0 D1 12 AB 15 02 00 00 
{86} normal block at 0x00000215AB12CB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000215AB126B40, 16 bytes long.
 Data: <&#176;&#181; &#171;            > B0 B5 12 AB 15 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000215AB12B5B0, 40 bytes long.
 Data: <@k &#171;     &#203; &#171;    > 40 6B 12 AB 15 02 00 00 80 CB 12 AB 15 02 00 00 
{63} normal block at 0x00000215AB126B90, 16 bytes long.
 Data: < &#234;&#194;&#229;&#246;           > 80 EA C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000215AB126910, 16 bytes long.
 Data: <@&#233;&#194;&#229;&#246;           > 40 E9 C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000215AB126D20, 16 bytes long.
 Data: <&#248;W&#191;&#229;&#246;           > F8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000215AB126CD0, 16 bytes long.
 Data: <&#216;W&#191;&#229;&#246;           > D8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000215AB127130, 16 bytes long.
 Data: <P &#191;&#229;&#246;           > 50 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000215AB126870, 16 bytes long.
 Data: <0 &#191;&#229;&#246;           > 30 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000215AB127090, 16 bytes long.
 Data: <&#224; &#191;&#229;&#246;           > E0 02 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000215AB1263C0, 16 bytes long.
 Data: <  &#191;&#229;&#246;           > 10 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000215AB126EB0, 16 bytes long.
 Data: <p &#191;&#229;&#246;           > 70 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000215AB126820, 16 bytes long.
 Data: < &#192;&#189;&#229;&#246;           > 18 C0 BD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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