Task 38606687

Name hif2a_A27_A12_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3999_0
Workunit 31560454
Created 14 Apr 2026, 8:13:29 UTC
Sent 14 Apr 2026, 8:20:08 UTC
Report deadline 19 Apr 2026, 8:20:08 UTC
Received 14 Apr 2026, 13:38:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 5 hours 18 min 4 sec
CPU time 5 hours 22 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.33 MB
Peak swap size 12.46 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:24:38 (21076): wrapper (7.9.26016): starting
03:24:38 (21076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
03:24:40 (21076): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:24:40 (21076): 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 'F:\ProgramData\BOINC\slots\31\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 'F:\ProgramData\BOINC\slots\31\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
08:37:23 (21076): C:/Windows/system32/cmd.exe exited; CPU time 19321.375000
08:37:23 (21076): 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: 242049659 bytes.
Dumping objects ->
{3835191} normal block at 0x000001C61FBCC940, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001C61DFE5500, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001C61DFE53B0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001C61DFE52D0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001C61DFE51F0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001C61FC15D50, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001C61DFDDBF0, 8 bytes long.
 Data: <  &#250; &#198;   > 00 00 FA 1D C6 01 00 00 
{3833961} normal block at 0x000001C61DFDD470, 8 bytes long.
 Data: <&#160;&#216;&#252; &#198;   > A0 D8 FC 1D C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C61DFD1550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C61DFD1C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C61DFE5B00, 16 bytes long.
 Data: < l&#254; &#198;           > 08 6C FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C61DFE6870, 16 bytes long.
 Data: <&#224;k&#254; &#198;           > E0 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C61DFE1A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C61DFE5AB0, 16 bytes long.
 Data: <&#184;k&#254; &#198;           > B8 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C61DFE5DD0, 16 bytes long.
 Data: < k&#254; &#198;           > 90 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C61DFE5E70, 16 bytes long.
 Data: <hk&#254; &#198;           > 68 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C61DFE6550, 16 bytes long.
 Data: <@k&#254; &#198;           > 40 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C61DFE5110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C61DFE5FB0, 16 bytes long.
 Data: <&#248;&#243;&#252; &#198;           > F8 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C61DFE1B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C61DFE6730, 16 bytes long.
 Data: <&#208;&#243;&#252; &#198;           > D0 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C61DFE6690, 16 bytes long.
 Data: <&#168;&#243;&#252; &#198;           > A8 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C61DFE5A60, 16 bytes long.
 Data: < &#243;&#252; &#198;           > 80 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C61DFE61E0, 16 bytes long.
 Data: <X&#243;&#252; &#198;           > 58 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C61DFE60F0, 16 bytes long.
 Data: <0&#243;&#252; &#198;           > 30 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C61DFE6370, 16 bytes long.
 Data: < &#243;&#252; &#198;           > 08 F3 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C61DFE17D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C61DFE5A10, 16 bytes long.
 Data: <&#224;&#242;&#252; &#198;           > E0 F2 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C61DFCF2E0, 320 bytes long.
 Data: < Z&#254; &#198;   &#208; &#254; &#198;   > 10 5A FE 1D C6 01 00 00 D0 17 FE 1D C6 01 00 00 
{276} normal block at 0x000001C61DFE5CE0, 16 bytes long.
 Data: < k&#254; &#198;           > 20 6B FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C61DFE59C0, 16 bytes long.
 Data: <&#248;j&#254; &#198;           > F8 6A FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C61DFE1950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C61DFE65F0, 16 bytes long.
 Data: <&#208;j&#254; &#198;           > D0 6A FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C61DFE1B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C61DFE5C40, 16 bytes long.
 Data: < j&#254; &#198;           > 18 6A FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C61DFE67D0, 16 bytes long.
 Data: <&#240;i&#254; &#198;           > F0 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C61DFE6460, 16 bytes long.
 Data: <&#200;i&#254; &#198;           > C8 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C61DFE6820, 16 bytes long.
 Data: <&#160;i&#254; &#198;           > A0 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C61DFE5F60, 16 bytes long.
 Data: <xi&#254; &#198;           > 78 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C61DFE5C90, 16 bytes long.
 Data: <Pi&#254; &#198;           > 50 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C61DFE5BF0, 16 bytes long.
 Data: <`R&#254; &#198;           > 60 52 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C61DFE5260, 40 bytes long.
 Data: <&#240;[&#254; &#198;   P]&#193; &#198;   > F0 5B FE 1D C6 01 00 00 50 5D C1 1F C6 01 00 00 
{262} normal block at 0x000001C61DFE5F10, 16 bytes long.
 Data: <0i&#254; &#198;           > 30 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C61DFE60A0, 16 bytes long.
 Data: < i&#254; &#198;           > 08 69 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C61DFE11D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C61DFE5E20, 16 bytes long.
 Data: <&#224;h&#254; &#198;           > E0 68 FE 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C61DFE68E0, 992 bytes long.
 Data: < ^&#254; &#198;   &#208; &#254; &#198;   > 20 5E FE 1D C6 01 00 00 D0 11 FE 1D C6 01 00 00 
{94} normal block at 0x000001C61DFE1890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C61DFDD420, 16 bytes long.
 Data: < &#230;&#252; &#198;           > 20 E6 FC 1D C6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C61DFCE620, 40 bytes long.
 Data: < &#212;&#253; &#198;     &#254; &#198;   > 20 D4 FD 1D C6 01 00 00 90 18 FE 1D C6 01 00 00 
{71} normal block at 0x000001C61DFDDB00, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C61DFDDE20, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C61DFDD330, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C61DFDE050, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C61DFDD8D0, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C61DFDDD80, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C61DFDD650, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C61DFDDD30, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C61DFDD2E0, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C61DFDDA10, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra