Task 38611168

Name PTP1B_A07_A15_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND6157_1
Workunit 31563892
Created 15 Apr 2026, 16:48:07 UTC
Sent 15 Apr 2026, 16:48:16 UTC
Report deadline 20 Apr 2026, 16:48:16 UTC
Received 15 Apr 2026, 20:47:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 3 hours 55 min 4 sec
CPU time 3 hours 34 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,489.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 597.76 MB
Peak swap size 6.77 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:53:16 (3344): wrapper (7.9.26016): starting
18:53:16 (3344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
18:53:17 (3344): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:53:17 (3344): 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
22:47:11 (3344): C:/Windows/system32/cmd.exe exited; CPU time 12859.640625
22:47:11 (3344): 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: 232888843 bytes.
Dumping objects ->
{3835268} normal block at 0x0000023C22B5B230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000023C22B5B310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000023C22B5B070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000023C22B5B620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000023C22B5B150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000023C247A7290, 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) : {3835180} normal block at 0x0000023C22B2EFE0, 8 bytes long.
 Data: <  &#176;"<   > 00 00 B0 22 3C 02 00 00 
{3833967} normal block at 0x0000023C22B2F800, 8 bytes long.
 Data: <`&#224;&#177;"<   > 60 E0 B1 22 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023C22B21590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023C22B22FF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023C22B37750, 16 bytes long.
 Data: <&#248; &#179;"<           > F8 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023C22B37840, 16 bytes long.
 Data: <&#208; &#179;"<           > D0 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023C22B31800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023C22B378E0, 16 bytes long.
 Data: <&#168; &#179;"<           > A8 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023C22B37610, 16 bytes long.
 Data: <  &#179;"<           > 80 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023C22B37700, 16 bytes long.
 Data: <X &#179;"<           > 58 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023C22B38240, 16 bytes long.
 Data: <0 &#179;"<           > 30 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023C22B35FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023C22B381F0, 16 bytes long.
 Data: <  &#178;"<           > 98 10 B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C22B312C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023C22B37DE0, 16 bytes long.
 Data: <p &#178;"<           > 70 10 B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C22B38420, 16 bytes long.
 Data: <H &#178;"<           > 48 10 B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023C22B37E30, 16 bytes long.
 Data: <  &#178;"<           > 20 10 B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023C22B37AC0, 16 bytes long.
 Data: <&#248; &#178;"<           > F8 0F B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023C22B37BB0, 16 bytes long.
 Data: <&#208; &#178;"<           > D0 0F B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C22B384C0, 16 bytes long.
 Data: <&#168; &#178;"<           > A8 0F B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C22B313E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023C22B37F70, 16 bytes long.
 Data: <  &#178;"<           > 80 0F B2 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C22B20F80, 320 bytes long.
 Data: <p &#179;"<   &#224; &#179;"<   > 70 7F B3 22 3C 02 00 00 E0 13 B3 22 3C 02 00 00 
{279} normal block at 0x0000023C22B381A0, 16 bytes long.
 Data: <  &#179;"<           > 10 88 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023C22B380B0, 16 bytes long.
 Data: <&#232;&#135;&#179;"<           > E8 87 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C22B31C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023C22B383D0, 16 bytes long.
 Data: <&#192;&#135;&#179;"<           > C0 87 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C22B31440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023C22B37C50, 16 bytes long.
 Data: < &#135;&#179;"<           > 08 87 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C22B37A20, 16 bytes long.
 Data: <&#224;&#134;&#179;"<           > E0 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C22B38060, 16 bytes long.
 Data: <&#184;&#134;&#179;"<           > B8 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023C22B382E0, 16 bytes long.
 Data: < &#134;&#179;"<           > 90 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C22B38150, 16 bytes long.
 Data: <h&#134;&#179;"<           > 68 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023C22B37890, 16 bytes long.
 Data: <@&#134;&#179;"<           > 40 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C22B38560, 16 bytes long.
 Data: <0^&#179;"<           > 30 5E B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C22B35E30, 40 bytes long.
 Data: <`&#133;&#179;"<    rz$<   > 60 85 B3 22 3C 02 00 00 90 72 7A 24 3C 02 00 00 
{265} normal block at 0x0000023C22B37FC0, 16 bytes long.
 Data: < &#134;&#179;"<           > 20 86 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023C22B37ED0, 16 bytes long.
 Data: <&#248;&#133;&#179;"<           > F8 85 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C22B31920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023C22B37C00, 16 bytes long.
 Data: <&#208;&#133;&#179;"<           > D0 85 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C22B385D0, 992 bytes long.
 Data: < |&#179;"<     &#179;"<   > 00 7C B3 22 3C 02 00 00 20 19 B3 22 3C 02 00 00 
{97} normal block at 0x0000023C22B31500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023C22B2FB20, 16 bytes long.
 Data: <&#224;c&#179;"<           > E0 63 B3 22 3C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023C22B363E0, 40 bytes long.
 Data: < &#251;&#178;"<     &#179;"<   > 20 FB B2 22 3C 02 00 00 00 15 B3 22 3C 02 00 00 
{74} normal block at 0x0000023C22B2EF40, 16 bytes long.
 Data: < &#234; &#176;&#247;           > 80 EA 13 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023C22B2F490, 16 bytes long.
 Data: <@&#233; &#176;&#247;           > 40 E9 13 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023C22B2ED60, 16 bytes long.
 Data: <&#248;W &#176;&#247;           > F8 57 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023C22B2ED10, 16 bytes long.
 Data: <&#216;W &#176;&#247;           > D8 57 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023C22B2EE50, 16 bytes long.
 Data: <P  &#176;&#247;           > 50 04 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023C22B2F530, 16 bytes long.
 Data: <0  &#176;&#247;           > 30 04 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023C22B2EEF0, 16 bytes long.
 Data: <&#224;  &#176;&#247;           > E0 02 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023C22B2ECC0, 16 bytes long.
 Data: <   &#176;&#247;           > 10 04 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C22B2EDB0, 16 bytes long.
 Data: <p  &#176;&#247;           > 70 04 10 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C22B2F7B0, 16 bytes long.
 Data: < &#192; &#176;&#247;           > 18 C0 0E B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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