Task 38609146

Name PTP1B_A20_A05_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND4703_1
Workunit 31562263
Created 14 Apr 2026, 21:15:33 UTC
Sent 14 Apr 2026, 21:15:48 UTC
Report deadline 19 Apr 2026, 21:15:48 UTC
Received 15 Apr 2026, 0:25:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614701
Run time 3 hours 9 min 15 sec
CPU time 3 hours 9 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,218.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 572.25 MB
Peak swap size 6.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:17:13 (31308): wrapper (7.9.26016): starting
14:17:13 (31308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
14:17:14 (31308): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:17:14 (31308): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:24:32 (31308): C:/Windows/system32/cmd.exe exited; CPU time 11358.640625
17:24:32 (31308): 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: 287116013 bytes.
Dumping objects ->
{3835209} normal block at 0x000001B7A257CAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001B7A257CEB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001B7A257D000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000001B7A257CDD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001B7A257C900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000001B7A24E2080, 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) : {3835121} normal block at 0x000001B7A099E180, 8 bytes long.
 Data: <  '&#162;&#183;   > 00 00 27 A2 B7 01 00 00 
{3833965} normal block at 0x000001B7A099EC20, 8 bytes long.
 Data: <&#224;&#132;X&#162;&#183;   > E0 84 58 A2 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B7A0995020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B7A0996180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B7A09A9880, 16 bytes long.
 Data: < &#167;&#154;&#160;&#183;           > 08 A7 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B7A09AA0F0, 16 bytes long.
 Data: <&#224;&#166;&#154;&#160;&#183;           > E0 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B7A09A3DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B7A09A9FB0, 16 bytes long.
 Data: <&#184;&#166;&#154;&#160;&#183;           > B8 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B7A09A9F10, 16 bytes long.
 Data: < &#166;&#154;&#160;&#183;           > 90 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7A09A9830, 16 bytes long.
 Data: <h&#166;&#154;&#160;&#183;           > 68 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7A09A9EC0, 16 bytes long.
 Data: <@&#166;&#154;&#160;&#183;           > 40 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7A09A4DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B7A09A9E70, 16 bytes long.
 Data: <&#184;0 &#160;&#183;           > B8 30 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7A09A3790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B7A09A9D80, 16 bytes long.
 Data: < 0 &#160;&#183;           > 90 30 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B7A09A9E20, 16 bytes long.
 Data: <h0 &#160;&#183;           > 68 30 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7A09A97E0, 16 bytes long.
 Data: <@0 &#160;&#183;           > 40 30 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7A09A9BF0, 16 bytes long.
 Data: < 0 &#160;&#183;           > 18 30 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7A09A9B00, 16 bytes long.
 Data: <&#240;/ &#160;&#183;           > F0 2F 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7A09AA280, 16 bytes long.
 Data: <&#200;/ &#160;&#183;           > C8 2F 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7A09A3730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B7A09A9790, 16 bytes long.
 Data: <&#160;/ &#160;&#183;           > A0 2F 99 A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7A0992FA0, 320 bytes long.
 Data: < &#151;&#154;&#160;&#183;   07&#154;&#160;&#183;   > 90 97 9A A0 B7 01 00 00 30 37 9A A0 B7 01 00 00 
{278} normal block at 0x000001B7A09AA050, 16 bytes long.
 Data: < &#166;&#154;&#160;&#183;           > 20 A6 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7A09A9740, 16 bytes long.
 Data: <&#248;&#165;&#154;&#160;&#183;           > F8 A5 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7A09A36D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B7A09A9C40, 16 bytes long.
 Data: <&#208;&#165;&#154;&#160;&#183;           > D0 A5 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7A09A38B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B7A09A9510, 16 bytes long.
 Data: < &#165;&#154;&#160;&#183;           > 18 A5 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7A09A9CE0, 16 bytes long.
 Data: <&#240;&#164;&#154;&#160;&#183;           > F0 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7A09A9600, 16 bytes long.
 Data: <&#200;&#164;&#154;&#160;&#183;           > C8 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7A09A9BA0, 16 bytes long.
 Data: <&#160;&#164;&#154;&#160;&#183;           > A0 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7A09AA0A0, 16 bytes long.
 Data: <x&#164;&#154;&#160;&#183;           > 78 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7A09A9B50, 16 bytes long.
 Data: <P&#164;&#154;&#160;&#183;           > 50 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7A09AA000, 16 bytes long.
 Data: < R&#154;&#160;&#183;           > 00 52 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7A09A5200, 40 bytes long.
 Data: < &#160;&#154;&#160;&#183;     N&#162;&#183;   > 00 A0 9A A0 B7 01 00 00 80 20 4E A2 B7 01 00 00 
{264} normal block at 0x000001B7A09A9F60, 16 bytes long.
 Data: <0&#164;&#154;&#160;&#183;           > 30 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7A09A94C0, 16 bytes long.
 Data: < &#164;&#154;&#160;&#183;           > 08 A4 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7A09A35B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B7A09A9AB0, 16 bytes long.
 Data: <&#224;&#163;&#154;&#160;&#183;           > E0 A3 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7A09AA3E0, 992 bytes long.
 Data: <&#176;&#154;&#154;&#160;&#183;   &#176;5&#154;&#160;&#183;   > B0 9A 9A A0 B7 01 00 00 B0 35 9A A0 B7 01 00 00 
{96} normal block at 0x000001B7A09A3670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B7A099E950, 16 bytes long.
 Data: <&#240;N&#154;&#160;&#183;           > F0 4E 9A A0 B7 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B7A09A4EF0, 40 bytes long.
 Data: <P&#233; &#160;&#183;   p6&#154;&#160;&#183;   > 50 E9 99 A0 B7 01 00 00 70 36 9A A0 B7 01 00 00 
{73} normal block at 0x000001B7A099E810, 16 bytes long.
 Data: < &#234;	&#148;&#247;           > 80 EA 09 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B7A099E7C0, 16 bytes long.
 Data: <@&#233;	&#148;&#247;           > 40 E9 09 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B7A099EE50, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7A099ECC0, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B7A099E770, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7A099E090, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7A099E720, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7A099E680, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7A099E130, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 06 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7A099E6D0, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 04 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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