Task 38625350

Name PTP1B_A10_A21_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND4732_0
Workunit 31575584
Created 23 Apr 2026, 14:48:50 UTC
Sent 23 Apr 2026, 14:48:56 UTC
Report deadline 28 Apr 2026, 14:48:56 UTC
Received 24 Apr 2026, 0:43:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 7 hours 13 min 46 sec
CPU time 6 hours 24 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.54 MB
Peak swap size 12.88 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:30:01 (20756): wrapper (7.9.26016): starting
10:30:01 (20756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
10:30:02 (20756): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:30:02 (20756): 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.
tar: run.log: file changed as we read it
17:42:39 (20756): C:/Windows/system32/cmd.exe exited; CPU time 23077.734375
17:42:39 (20756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 350417475 bytes.
Dumping objects ->
{3835316} normal block at 0x0000024ACD405220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000024ACD4051B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000024ACD405140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000024ACD405290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000024ACD4056F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000024ACF147A10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000024ACF15ECB0, 102 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) : {3835227} normal block at 0x0000024ACD3FDF30, 8 bytes long.
 Data: <  9&#205;J   > 00 00 39 CD 4A 02 00 00 
{3834576} normal block at 0x0000024ACF15E9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024ACD3FDC10, 8 bytes long.
 Data: <@&#216;>&#205;J   > 40 D8 3E CD 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024ACD3F13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024ACD3F2090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024ACD405CA0, 16 bytes long.
 Data: <&#200;k@&#205;J           > C8 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024ACD405B60, 16 bytes long.
 Data: <&#160;k@&#205;J           > A0 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024ACD400D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024ACD405B10, 16 bytes long.
 Data: <xk@&#205;J           > 78 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024ACD4060B0, 16 bytes long.
 Data: <Pk@&#205;J           > 50 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024ACD405ED0, 16 bytes long.
 Data: <(k@&#205;J           > 28 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024ACD405F20, 16 bytes long.
 Data: < k@&#205;J           > 00 6B 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024ACD4054C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024ACD406420, 16 bytes long.
 Data: <&#168;&#243;>&#205;J           > A8 F3 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024ACD401860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024ACD4063D0, 16 bytes long.
 Data: < &#243;>&#205;J           > 80 F3 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024ACD406740, 16 bytes long.
 Data: <X&#243;>&#205;J           > 58 F3 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024ACD405A20, 16 bytes long.
 Data: <0&#243;>&#205;J           > 30 F3 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024ACD406290, 16 bytes long.
 Data: < &#243;>&#205;J           > 08 F3 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024ACD406240, 16 bytes long.
 Data: <&#224;&#242;>&#205;J           > E0 F2 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024ACD406600, 16 bytes long.
 Data: <&#184;&#242;>&#205;J           > B8 F2 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024ACD401200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024ACD405AC0, 16 bytes long.
 Data: < &#242;>&#205;J           > 90 F2 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024ACD3EF290, 320 bytes long.
 Data: <&#192;Z@&#205;J     @&#205;J   > C0 5A 40 CD 4A 02 00 00 00 12 40 CD 4A 02 00 00 
{275} normal block at 0x0000024ACD406060, 16 bytes long.
 Data: <&#224;j@&#205;J           > E0 6A 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024ACD405C50, 16 bytes long.
 Data: <&#184;j@&#205;J           > B8 6A 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024ACD400C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024ACD406510, 16 bytes long.
 Data: < j@&#205;J           > 90 6A 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024ACD401260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024ACD405A70, 16 bytes long.
 Data: <&#216;i@&#205;J           > D8 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024ACD406010, 16 bytes long.
 Data: <&#176;i@&#205;J           > B0 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024ACD406830, 16 bytes long.
 Data: < i@&#205;J           > 88 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024ACD4059D0, 16 bytes long.
 Data: <`i@&#205;J           > 60 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024ACD405D90, 16 bytes long.
 Data: <8i@&#205;J           > 38 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024ACD405980, 16 bytes long.
 Data: < i@&#205;J           > 10 69 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024ACD405FC0, 16 bytes long.
 Data: < S@&#205;J           > 00 53 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024ACD405300, 40 bytes long.
 Data: <&#192;_@&#205;J    z &#207;J   > C0 5F 40 CD 4A 02 00 00 10 7A 14 CF 4A 02 00 00 
{261} normal block at 0x0000024ACD405E80, 16 bytes long.
 Data: <&#240;h@&#205;J           > F0 68 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024ACD4058E0, 16 bytes long.
 Data: <&#200;h@&#205;J           > C8 68 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024ACD401B60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024ACD405F70, 16 bytes long.
 Data: <&#160;h@&#205;J           > A0 68 40 CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024ACD4068A0, 992 bytes long.
 Data: <p_@&#205;J   ` @&#205;J   > 70 5F 40 CD 4A 02 00 00 60 1B 40 CD 4A 02 00 00 
{93} normal block at 0x0000024ACD400D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024ACD3FDBC0, 16 bytes long.
 Data: <0&#230;>&#205;J           > 30 E6 3E CD 4A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024ACD3EE630, 40 bytes long.
 Data: <&#192;&#219;?&#205;J     @&#205;J   > C0 DB 3F CD 4A 02 00 00 20 0D 40 CD 4A 02 00 00 
{70} normal block at 0x0000024ACD3FDB20, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024ACD3FD710, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024ACD3FD6C0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024ACD3FDAD0, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024ACD3FDA80, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024ACD3FD530, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024ACD3FD670, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024ACD3FDEE0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024ACD3FD620, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024ACD3FDA30, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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