Task 38609039

Name hif2a_A35_A24_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4859_0
Workunit 31562187
Created 14 Apr 2026, 20:31:46 UTC
Sent 14 Apr 2026, 20:31:58 UTC
Report deadline 19 Apr 2026, 20:31:58 UTC
Received 15 Apr 2026, 1:30:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 38 min 7 sec
CPU time 1 hours 32 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.48 MB
Peak swap size 12.81 GB
Peak disk usage 3.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:46:22 (30168): wrapper (7.9.26016): starting
18:46:22 (30168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
18:46:24 (30168): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:46:24 (30168): 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
20:23:45 (30168): C:/Windows/system32/cmd.exe exited; CPU time 5555.906250
20:23:45 (30168): 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: 103141019 bytes.
Dumping objects ->
{3835495} normal block at 0x000001AF0B7851C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000001AF0B7850E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x000001AF0B785540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x000001AF0B785700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000001AF0B785620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x000001AF0D564EC0, 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) : {3835407} normal block at 0x000001AF0B77E640, 8 bytes long.
 Data: <  &#203; &#175;   > 00 00 CB 0B AF 01 00 00 
{3833967} normal block at 0x000001AF0B77E370, 8 bytes long.
 Data: <&#160;H\ &#175;   > A0 48 5C 0D AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AF0B771760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AF0B7721F0, 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 0x000001AF0B7867E0, 16 bytes long.
 Data: <&#216;ox &#175;           > D8 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AF0B786470, 16 bytes long.
 Data: <&#176;ox &#175;           > B0 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AF0B780850, 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 0x000001AF0B786790, 16 bytes long.
 Data: < ox &#175;           > 88 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF0B7866F0, 16 bytes long.
 Data: <`ox &#175;           > 60 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF0B786420, 16 bytes long.
 Data: <8ox &#175;           > 38 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF0B7863D0, 16 bytes long.
 Data: < ox &#175;           > 10 6F 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF0B785770, 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 0x000001AF0B786A60, 16 bytes long.
 Data: <H&#247;v &#175;           > 48 F7 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF0B780310, 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 0x000001AF0B786240, 16 bytes long.
 Data: < &#247;v &#175;           > 20 F7 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF0B786150, 16 bytes long.
 Data: <&#248;&#246;v &#175;           > F8 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF0B7865B0, 16 bytes long.
 Data: <&#208;&#246;v &#175;           > D0 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF0B786100, 16 bytes long.
 Data: <&#168;&#246;v &#175;           > A8 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF0B786380, 16 bytes long.
 Data: < &#246;v &#175;           > 80 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF0B786330, 16 bytes long.
 Data: <X&#246;v &#175;           > 58 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF0B780250, 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 0x000001AF0B786C40, 16 bytes long.
 Data: <0&#246;v &#175;           > 30 F6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF0B76F630, 320 bytes long.
 Data: <@lx &#175;   P x &#175;   > 40 6C 78 0B AF 01 00 00 50 02 78 0B AF 01 00 00 
{279} normal block at 0x000001AF0B7866A0, 16 bytes long.
 Data: <&#240;nx &#175;           > F0 6E 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF0B785CF0, 16 bytes long.
 Data: <&#200;nx &#175;           > C8 6E 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF0B780790, 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 0x000001AF0B785E30, 16 bytes long.
 Data: <&#160;nx &#175;           > A0 6E 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF0B7801F0, 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 0x000001AF0B7861F0, 16 bytes long.
 Data: <&#232;mx &#175;           > E8 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF0B786A10, 16 bytes long.
 Data: <&#192;mx &#175;           > C0 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF0B785E80, 16 bytes long.
 Data: < mx &#175;           > 98 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF0B785F70, 16 bytes long.
 Data: <pmx &#175;           > 70 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF0B786970, 16 bytes long.
 Data: <Hmx &#175;           > 48 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF0B786650, 16 bytes long.
 Data: < mx &#175;           > 20 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF0B786740, 16 bytes long.
 Data: <0Rx &#175;           > 30 52 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF0B785230, 40 bytes long.
 Data: <@gx &#175;   &#192;NV &#175;   > 40 67 78 0B AF 01 00 00 C0 4E 56 0D AF 01 00 00 
{265} normal block at 0x000001AF0B786920, 16 bytes long.
 Data: < mx &#175;           > 00 6D 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF0B7868D0, 16 bytes long.
 Data: <&#216;lx &#175;           > D8 6C 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF0B780010, 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 0x000001AF0B786BF0, 16 bytes long.
 Data: <&#176;lx &#175;           > B0 6C 78 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF0B786CB0, 992 bytes long.
 Data: <&#240;kx &#175;     x &#175;   > F0 6B 78 0B AF 01 00 00 10 00 78 0B AF 01 00 00 
{97} normal block at 0x000001AF0B77FAD0, 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 0x000001AF0B77E460, 16 bytes long.
 Data: <p&#198;v &#175;           > 70 C6 76 0B AF 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001AF0B76C670, 40 bytes long.
 Data: <`&#228;w &#175;   &#208;&#250;w &#175;   > 60 E4 77 0B AF 01 00 00 D0 FA 77 0B AF 01 00 00 
{74} normal block at 0x000001AF0B77E320, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AF0B77E230, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AF0B77DFB0, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AF0B77E0A0, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AF0B77DEC0, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AF0B77E050, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF0B77DDD0, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF0B77DD80, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF0B77E000, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF0B77DAB0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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