Task 38601513

Name PTP1B_A01_A04_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND8850_0
Workunit 31556057
Created 9 Apr 2026, 14:28:07 UTC
Sent 9 Apr 2026, 14:28:30 UTC
Report deadline 14 Apr 2026, 14:28:30 UTC
Received 9 Apr 2026, 20:30:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614965
Run time 5 hours 59 min 43 sec
CPU time 5 hours 38 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,851.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 546.60 MB
Peak swap size 3.68 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:30:23 (20500): wrapper (7.9.26016): starting
16:30:23 (20500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
run.bat
run.sh
16:30:24 (20500): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:30:24 (20500): 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 'J:\ProgramData\BOINC\slots\8\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 'J:\ProgramData\BOINC\slots\8\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:29:00 (20500): C:/Windows/system32/cmd.exe exited; CPU time 20333.046875
22:29:00 (20500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 367661747 bytes.
Dumping objects ->
{3835254} normal block at 0x000002174603AF10, 48 bytes long.
 Data: <PATH=J:\ProgramD> 50 41 54 48 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000002174603B220, 48 bytes long.
 Data: <HOME=J:\ProgramD> 48 4F 4D 45 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002174603BC30, 48 bytes long.
 Data: <TMP=J:\ProgramDa> 54 4D 50 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000002174603B1B0, 48 bytes long.
 Data: <TEMP=J:\ProgramD> 54 45 4D 50 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002174603B920, 48 bytes long.
 Data: <TMPDIR=J:\Progra> 54 4D 50 44 49 52 3D 4A 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000021747AD07D0, 64 bytes long.
 Data: <PATH=J:\ProgramD> 50 41 54 48 3D 4A 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x000002174600A660, 8 bytes long.
 Data: <  &#253;E    > 00 00 FD 45 17 02 00 00 
{3833971} normal block at 0x000002174600A610, 8 bytes long.
 Data: < v&#194;G    > 00 76 C2 47 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021746014F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021746015E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000021746016C60, 16 bytes long.
 Data: <(t F            > 28 74 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021746016DF0, 16 bytes long.
 Data: < t F            > 00 74 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002174600E9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000021746016BC0, 16 bytes long.
 Data: <&#216;s F            > D8 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021746016620, 16 bytes long.
 Data: <&#176;s F            > B0 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000217460165D0, 16 bytes long.
 Data: < s F            > 88 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021746016490, 16 bytes long.
 Data: <`s F            > 60 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021746010350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000021746016D00, 16 bytes long.
 Data: <(^ F            > 28 5E 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002174600F3E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000217460162B0, 16 bytes long.
 Data: < ^ F            > 00 5E 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021746016800, 16 bytes long.
 Data: <&#216;] F            > D8 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021746016670, 16 bytes long.
 Data: <&#176;] F            > B0 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021746016210, 16 bytes long.
 Data: < ] F            > 88 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021746015F90, 16 bytes long.
 Data: <`] F            > 60 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021746016080, 16 bytes long.
 Data: <8] F            > 38 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002174600EF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000217460167B0, 16 bytes long.
 Data: < ] F            > 10 5D 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021746015D10, 320 bytes long.
 Data: <&#176;g F     &#239; F    > B0 67 01 46 17 02 00 00 00 EF 00 46 17 02 00 00 
{281} normal block at 0x0000021746016AD0, 16 bytes long.
 Data: <@s F            > 40 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021746016A80, 16 bytes long.
 Data: < s F            > 18 73 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002174600F2C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000021746016530, 16 bytes long.
 Data: <&#240;r F            > F0 72 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002174600EA80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000021746016260, 16 bytes long.
 Data: <8r F            > 38 72 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217460161C0, 16 bytes long.
 Data: < r F            > 10 72 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021746016440, 16 bytes long.
 Data: <&#232;q F            > E8 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000217460163F0, 16 bytes long.
 Data: <&#192;q F            > C0 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217460168A0, 16 bytes long.
 Data: < q F            > 98 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021746016CB0, 16 bytes long.
 Data: <pq F            > 70 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021746016990, 16 bytes long.
 Data: <`  F            > 60 06 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021746010660, 40 bytes long.
 Data: < i F    &#208; &#173;G    > 90 69 01 46 17 02 00 00 D0 07 AD 47 17 02 00 00 
{267} normal block at 0x00000217460169E0, 16 bytes long.
 Data: <Pq F            > 50 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021746015FE0, 16 bytes long.
 Data: <(q F            > 28 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002174600E7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000021746016C10, 16 bytes long.
 Data: < q F            > 00 71 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021746017100, 992 bytes long.
 Data: < l F    &#224;&#231; F    > 10 6C 01 46 17 02 00 00 E0 E7 00 46 17 02 00 00 
{99} normal block at 0x000002174600F620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002174600A4D0, 16 bytes long.
 Data: <   F            > 90 01 01 46 17 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021746010190, 40 bytes long.
 Data: <&#208;&#164; F     &#246; F    > D0 A4 00 46 17 02 00 00 20 F6 00 46 17 02 00 00 
{76} normal block at 0x000002174600A480, 16 bytes long.
 Data: < &#234;&#185;<&#246;           > 80 EA B9 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002174600A700, 16 bytes long.
 Data: <@&#233;&#185;<&#246;           > 40 E9 B9 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002174600A8E0, 16 bytes long.
 Data: <&#248;W&#182;<&#246;           > F8 57 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021746009B20, 16 bytes long.
 Data: <&#216;W&#182;<&#246;           > D8 57 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021746009DF0, 16 bytes long.
 Data: <P &#182;<&#246;           > 50 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021746009CB0, 16 bytes long.
 Data: <0 &#182;<&#246;           > 30 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002174600A840, 16 bytes long.
 Data: <&#224; &#182;<&#246;           > E0 02 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021746009C10, 16 bytes long.
 Data: <  &#182;<&#246;           > 10 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002174600A200, 16 bytes long.
 Data: <p &#182;<&#246;           > 70 04 B6 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002174600A7F0, 16 bytes long.
 Data: < &#192;&#180;<&#246;           > 18 C0 B4 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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