Task 38625202

Name p38_2_A24_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND7771_0
Workunit 31575469
Created 23 Apr 2026, 11:22:44 UTC
Sent 23 Apr 2026, 11:22:46 UTC
Report deadline 28 Apr 2026, 11:22:46 UTC
Received 23 Apr 2026, 16:10:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 4 hours 47 min 52 sec
CPU time 4 hours 52 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.95 MB
Peak swap size 12.85 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:23:34 (21012): wrapper (7.9.26016): starting
13:23:34 (21012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
13:23:35 (21012): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:23:35 (21012): 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
18:10:21 (21012): C:/Windows/system32/cmd.exe exited; CPU time 17558.203125
18:10:21 (21012): 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: 264279451 bytes.
Dumping objects ->
{3835281} normal block at 0x0000013DD19A9DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000013DD19AA920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000013DD19AA140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000013DD19A9F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000013DD19A9AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x0000013DD36B7DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000013DD36CFD00, 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) : {3835192} normal block at 0x0000013DD197DC40, 8 bytes long.
 Data: <  &#218;&#209;=   > 00 00 DA D1 3D 01 00 00 
{3834568} normal block at 0x0000013DD36CFF10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000013DD197DAB0, 8 bytes long.
 Data: <&#240;&#234;&#165;&#209;=   > F0 EA A5 D1 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013DD1971E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013DD196EF00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000013DD1986FE0, 16 bytes long.
 Data: <xx &#209;=           > 78 78 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013DD1986D60, 16 bytes long.
 Data: <Px &#209;=           > 50 78 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013DD1980FC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000013DD1987440, 16 bytes long.
 Data: <(x &#209;=           > 28 78 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013DD1986B30, 16 bytes long.
 Data: < x &#209;=           > 00 78 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013DD1986C70, 16 bytes long.
 Data: <&#216;w &#209;=           > D8 77 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013DD1987260, 16 bytes long.
 Data: <&#176;w &#209;=           > B0 77 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013DD197F590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000013DD1986DB0, 16 bytes long.
 Data: <h	 &#209;=           > 68 09 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013DD1980CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000013DD1986630, 16 bytes long.
 Data: <@	 &#209;=           > 40 09 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013DD1986C20, 16 bytes long.
 Data: < 	 &#209;=           > 18 09 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013DD19873A0, 16 bytes long.
 Data: <&#240;  &#209;=           > F0 08 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013DD1986680, 16 bytes long.
 Data: <&#200;  &#209;=           > C8 08 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013DD19865E0, 16 bytes long.
 Data: <&#160;  &#209;=           > A0 08 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013DD1986770, 16 bytes long.
 Data: <x  &#209;=           > 78 08 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013DD1980F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000013DD1986F90, 16 bytes long.
 Data: <P  &#209;=           > 50 08 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013DD1980850, 320 bytes long.
 Data: < o &#209;=      &#209;=   > 90 6F 98 D1 3D 01 00 00 00 0F 98 D1 3D 01 00 00 
{277} normal block at 0x0000013DD1986590, 16 bytes long.
 Data: < w &#209;=           > 90 77 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013DD19874E0, 16 bytes long.
 Data: <hw &#209;=           > 68 77 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013DD1981080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000013DD19866D0, 16 bytes long.
 Data: <@w &#209;=           > 40 77 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013DD19816E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000013DD1987210, 16 bytes long.
 Data: < v &#209;=           > 88 76 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013DD1986F40, 16 bytes long.
 Data: <`v &#209;=           > 60 76 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013DD1987030, 16 bytes long.
 Data: <8v &#209;=           > 38 76 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013DD1986EF0, 16 bytes long.
 Data: < v &#209;=           > 10 76 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013DD19873F0, 16 bytes long.
 Data: <&#232;u &#209;=           > E8 75 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013DD1986E00, 16 bytes long.
 Data: <&#192;u &#209;=           > C0 75 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013DD1986EA0, 16 bytes long.
 Data: <`&#243;&#151;&#209;=           > 60 F3 97 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013DD197F360, 40 bytes long.
 Data: <&#160;n &#209;=   &#192;}k&#211;=   > A0 6E 98 D1 3D 01 00 00 C0 7D 6B D3 3D 01 00 00 
{263} normal block at 0x0000013DD1987120, 16 bytes long.
 Data: <&#160;u &#209;=           > A0 75 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013DD1986D10, 16 bytes long.
 Data: <xu &#209;=           > 78 75 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013DD1981680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000013DD1987300, 16 bytes long.
 Data: <Pu &#209;=           > 50 75 98 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013DD1987550, 992 bytes long.
 Data: < s &#209;=      &#209;=   > 00 73 98 D1 3D 01 00 00 80 16 98 D1 3D 01 00 00 
{95} normal block at 0x0000013DD1980AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000013DD197D1F0, 16 bytes long.
 Data: <P&#247;&#151;&#209;=           > 50 F7 97 D1 3D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000013DD197F750, 40 bytes long.
 Data: <&#240;&#209;&#151;&#209;=   &#224;  &#209;=   > F0 D1 97 D1 3D 01 00 00 E0 0A 98 D1 3D 01 00 00 
{72} normal block at 0x0000013DD197D0B0, 16 bytes long.
 Data: < &#234;&#248;&#241;&#246;           > 80 EA F8 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013DD197DB50, 16 bytes long.
 Data: <@&#233;&#248;&#241;&#246;           > 40 E9 F8 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013DD197D830, 16 bytes long.
 Data: <&#248;W&#245;&#241;&#246;           > F8 57 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013DD197DBA0, 16 bytes long.
 Data: <&#216;W&#245;&#241;&#246;           > D8 57 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013DD197DE20, 16 bytes long.
 Data: <P &#245;&#241;&#246;           > 50 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013DD197DD30, 16 bytes long.
 Data: <0 &#245;&#241;&#246;           > 30 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013DD197D6A0, 16 bytes long.
 Data: <&#224; &#245;&#241;&#246;           > E0 02 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013DD197D650, 16 bytes long.
 Data: <  &#245;&#241;&#246;           > 10 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013DD197D9C0, 16 bytes long.
 Data: <p &#245;&#241;&#246;           > 70 04 F5 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013DD197D970, 16 bytes long.
 Data: < &#192;&#243;&#241;&#246;           > 18 C0 F3 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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